horae-071~svn536/0000755000175000017500000000000011577676445012666 5ustar segresegrehorae-071~svn536/CPAN/0000755000175000017500000000000011577676444013406 5ustar segresegrehorae-071~svn536/CPAN/MyConfig.pm0000644000175000017500000000312710733003335015432 0ustar segresegre use File::Spec; $CPAN::Config = { 'auto_commit' => q[0], 'build_cache' => q[10], 'build_dir' => File::Spec->catfile($ENV{__INSTALLING_BRPERL}, "CPAN", "build"), 'cache_metadata' => q[1], 'commandnumber_in_prompt' => q[1], 'cpan_home' => File::Spec->catfile($ENV{__INSTALLING_BRPERL}, "CPAN"), 'dontload_hash' => { }, 'ftp' => q[/usr/bin/ftp], 'ftp_passive' => q[1], 'ftp_proxy' => q[], ##'ftp_proxy' => q[192.168.1.130:3128], # BNL 'getcwd' => q[cwd], 'gpg' => q[/usr/bin/gpg], 'gzip' => q[/bin/gzip], 'histfile' => File::Spec->catfile($ENV{__INSTALLING_BRPERL}, "CPAN", "histfile"), 'histsize' => q[100], 'http_proxy' => q[], ##'http_proxy' => q[192.168.1.130:3128], # BNL 'inactivity_timeout' => q[0], 'index_expire' => q[1], 'inhibit_startup_message' => q[0], 'keep_source_where' => File::Spec->catfile($ENV{__INSTALLING_BRPERL}, "CPAN", "source"), 'lynx' => q[], 'make' => q[/usr/bin/make], 'make_arg' => q[], 'make_install_arg' => q[], 'make_install_make_command' => q[/usr/bin/make], 'makepl_arg' => q[INSTALLDIRS=site], 'mbuild_arg' => q[], 'mbuild_install_arg' => q[], 'mbuild_install_build_command' => q[./Build], 'mbuildpl_arg' => q[], 'ncftp' => q[], 'ncftpget' => q[], 'no_proxy' => q[], 'pager' => q[/usr/bin/less], 'prerequisites_policy' => q[ask], 'scan_cache' => q[atstart], 'shell' => q[/bin/bash], 'tar' => q[/bin/tar], 'term_is_latin' => q[1], 'term_ornaments' => q[1], 'unzip' => q[/usr/bin/unzip], 'urllist' => [q[http://www.perl.com/CPAN/]], 'use_sqlite' => q[0], 'wget' => q[/usr/bin/wget], }; 1; __END__ horae-071~svn536/magic0000644000175000017500000000670210227571165013656 0ustar segresegre#---------------------------------------------------------------------------------- # file(1) magic for Horae files # Horae consists of: # Athena : a program for XAS data processing # Artemis : a program for EXAFS data analysis # Hephaestus : a souped-up periodic table for absorption spectroscopists # atp : Atoms Template Files, structured output from Atoms # # Installation: append this file to the end of /etc/magic or see # `man 1 file' for details of the file magic subsystem on # your computer # # ----- Athena files # 0 string #\ Athena\ project Athena project file >40 string x -- version %s # 0 string #\ Athena\ record Athena record file >39 string x -- version %s # 0 string #\ Athena\ data Athena data file >37 string x -- version %s # 0 string #\ Athena\ multicolumn Athena multicolumn output file >49 string x -- version %s # 0 string #\ Athena\ CSV Athena comma separated report >38 string x -- version %s # 0 string #\ Athena\ text Athena text report >39 string x -- version %s # 0 string #\ Athena Athena file (unknown type) # # ----- Artemis files # 0 string #\ Artemis\ output\ file,\ selected Artemis column data (selected) >50 string x -- version %s # 0 string #\ Artemis\ output\ file,\ path Artemis column data (path) >46 string x -- version %s # 0 string #\ Artemis\ output\ file,\ data Artemis column data (data) >46 string x -- version %s # 0 string #\ Artemis\ output\ file,\ full Artemis column data (full data) >46 string x -- version %s # 0 string #\ Artemis\ output\ file,\ bkgsub Artemis column data (background subtracted data) >48 string x -- version %s # 0 string #\ Artemis\ extracted Artemis column data (extracted from a multicolumn data file) >48 string x -- version %s # 0 string #\ Artemis\ project Artemis description file >41 string x -- version %s # # ----- Hephaestus files # 0 string #\ Hephaestus Hephaestus output file >13 string x -- version %s # # ----- Atoms Template Files # 0 string \4 byte >0 (net-order %d) >>4 byte &01 (network-ordered) >>4 byte =3 (major 1) >>4 byte =2 (major 1) 0 string pst0 perl Storable(v0.7) data >4 byte >0 >>4 byte &01 (network-ordered) >>4 byte =5 (major 2) >>4 byte =4 (major 2) >>5 byte >0 (minor %d) horae-071~svn536/hephaestus_parts/0000755000175000017500000000000011577676444016247 5ustar segresegrehorae-071~svn536/hephaestus_parts/formula.pl0000644000175000017500000004477711274120767020256 0ustar segresegre#! /usr/bin/perl -w ## =========================================================================== ## This is the formulas portion of hephaestus sub formulas { $periodic_table -> packForget() if $current =~ /$uses_periodic_regex/; switch({page=>"formulas", text=>'Absorption Lengths of Compounds'}); }; sub setup_formulas { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); $data{form_energy} ||= 9000; my $left = $frame -> Frame() -> pack(-side=>'left', -expand=>1, -fill=>'both'); my $right = $frame -> Frame() -> pack(-side=>'right', -expand=>1, -fill=>'both', -pady=>2, -padx=>6); my $labframe = $left -> LabFrame(-label=>'Known materials', -labelside=>'acrosstop', @label_args) -> pack(-expand=>1, -fill=>'both'); $data{form_lb} = $labframe -> Scrolled('Listbox', -font => $config{fonts}{small}, -selectmode => 'single', -scrollbars => 'e', -width => 25, -height => 10) -> pack(-expand=>1, -fill=>'both'); $data{form_lb} -> Subwidget("yscrollbar") -> configure(-background=>$bgcolor); BindMouseWheel($data{form_lb}); $data{form_lb} -> insert('end', '-- none --'); my $userformulas = Ifeffit::FindFile->find("hephaestus", "data"); tie %userformulas, 'Config::IniFiles', (-file=>$userformulas) if (-e $userformulas); foreach my $s (sort(keys %formula)) { next if ($s eq '^^^^'); $data{form_lb} -> insert('end', $s); }; $data{form_lb} -> bind('' => sub{ my $s = $data{form_lb}->get('active'); (($data{form_name}, $data{form_string}, $data{form_density}) = ("", "", "")), return if ($s =~ /none/); $data{form_name} = $s; $data{form_type} = "Density"; $data{form_string} = $formula{$s}; $data{form_density} = $density{$s}; }); my $frm = $right -> Frame() -> pack(-side=>'top', -anchor=>'w', -padx=>8); $frm -> Label(-text=>'Formula:', @label_args) -> grid(-row=>0, -column=>0, -sticky=>'w'); $data{form_formula_entry} = $frm -> Entry(-width=>35, -textvariable=>\$data{form_string}) -> grid(-row=>0, -column=>1, -sticky=>'w', -columnspan=>4, -padx=>2); $data{form_type} = 'Density'; $frm -> Optionmenu(-options => ['Density', 'Molarity'], -command => sub{$data{form_density_units} -> configure(-text=>($data{form_type} eq 'Density') ? 'gram/cm^3' : 'mole/liter'); $data{form_density}=""; if ($data{form_type} eq 'Density') { $data{form_add_button} -> configure(-state=>'normal'); $data{form_remove_button} -> configure(-state=>'normal'); } else { $data{form_add_button} -> configure(-state=>'disabled'); $data{form_remove_button} -> configure(-state=>'disabled'); }; }, -textvariable => \$data{form_type}, -font => $config{fonts}{smbold}, -foreground => 'blue4', -activeforeground => 'blue4', -borderwidth => 1,) -> grid(-row=>1, -column=>0, -sticky=>'w'); $data{form_density_entry} = $frm -> Entry(-width=>7, -font=>$config{fonts}{smfixed}, -textvariable=>\$data{form_density}, -validate=>'key', -validatecommand=>\&set_variable) -> grid(-row=>1, -column=>1, -sticky=>'w', -padx=>2); $data{form_density_units} = $frm -> Label(-text=>'gram/cm^3', @label_args) -> grid(-row=>1, -column=>2, -sticky=>'w'); $data{form_add_button} = $frm -> Button(-text=>'Add', @button_args, -command=>\&user_formulas_add) -> grid(-row=>1, -column=>3, -sticky=>'e', -pady=>2); $data{form_remove_button} = $frm -> Button(-text=>'Remove', @button_args, -command=>\&user_formulas_remove) -> grid(-row=>1, -column=>4, -sticky=>'e', -pady=>2); $data{form_energy_label} = $frm -> Label(-text=>'Energy:', @label_args) -> grid(-row=>2, -column=>0, -sticky=>'w'); $data{form_energy_entry} = $frm -> Entry(-width=>7, -font=>$config{fonts}{smfixed}, -textvariable=>\$data{form_energy}, -validate=>'key', -validatecommand=>\&set_variable) -> grid(-row=>2, -column=>1, -sticky=>'w', -padx=>2); $data{form_energy_units}= $frm -> Label(-text=>'eV', @label_args) -> grid(-row=>2, -column=>2, -sticky=>'w'); $frm -> Button(-text=>'Compute', @button_args, -width=>9, -command=>\&get_formula_data) -> grid(-row=>3, -column=>0, -columnspan=>5, -sticky=>'ew', -pady=>4); $labframe = $right -> LabFrame(-label=>'Results', -labelside=>'acrosstop', @label_args) -> pack(-expand=>1, -fill=>'both'); # $right -> Button(-text=>'Plot information depth', @button_args, # -width=>9, # -command=>\&plot_information_depth) # -> pack(-fill=>'x'); $data{form_results} = $labframe -> Scrolled("ROText", -scrollbars=>'osoe', -height=>1, -width=>1, -relief=>'sunken', -wrap=>'none', -font=>$config{fonts}{smfixed}, ) -> pack(-fill=>'both', -expand=>1); $data{form_results} -> Subwidget("xscrollbar") -> configure(-background=>$bgcolor); $data{form_results} -> Subwidget("yscrollbar") -> configure(-background=>$bgcolor); $data{form_results} -> tagConfigure('margin', -lmargin1=>4, -lmargin2=>4); $data{form_results} -> tagConfigure('molarity', -lmargin1=>4, -lmargin2=>4, -foreground=>'blue4'); $data{form_results} -> tagConfigure('error', -lmargin1=>4, -lmargin2=>4, -foreground=>'red3'); $data{form_results} -> tagConfigure('xsec', -lmargin1=>4, -lmargin2=>4, -foreground=>'black'); ## disable mouse-3 my @swap_bindtags = $data{form_results}->Subwidget('rotext')->bindtags; $data{form_results}->Subwidget('rotext') -> bindtags([@swap_bindtags[1,0,2,3]]); $data{form_results}->Subwidget('rotext') -> bind('' => sub{$_[0]->break}); $data{form_formula_entry} -> bind(""=>\&get_formula_data); $data{form_density_entry} -> bind(""=>\&get_formula_data); $data{form_energy_entry} -> bind(""=>\&get_formula_data); return $frame; }; sub get_formula_data { if ((lc($data{resource}) eq "henke") and ($data{form_energy} > 30000)) { my $dialog = $top -> Dialog(-bitmap => 'info', -text => "The Henke tables only include data up to 30 keV.", -title => 'Hephaestus warning', -buttons => [qw/OK/], -default_button => 'OK') -> Show(); return; }; $data{form_results} -> delete(qw/1.0 end/); my %count; unless ($data{form_string}) { $data{form_results} -> insert('end', "\nNo formula.\n", ['error']); return; }; $data{form_density} ||= 0; if (($data{form_type} eq 'Molarity') and not ($data{form_density} > 0)) { $data{form_results} -> insert('end', "\nMolarity was not given.\n", ['error']); return; }; my @edges = (); my $ok = parse_formula($data{form_string}, \%count); my $energy = ($data{units} eq 'Energies') ? $data{form_energy} : e2l($data{form_energy}); my $units = ($data{units} eq 'Energies') ? 'eV' : 'Å'; my $density = $data{form_density}; if ($data{form_type} eq 'Molarity') { ## 1 mole is 6.0221415 x 10^23 particles ## 1 amu = 1.6605389 x 10^-24 gm ## mole*amu = 1 gram/amu wow! $density = 0; foreach my $k (keys(%count)) { $density += Xray::Absorption -> get_atomic_weight($k) * $count{$k}; }; ## number_of_amus * molarity(moles/liter) * 1 gram/amu = density of solute $density *= $data{form_density}; }; # molarity is moles/liter, density is g/cm^3, 1000 is the conversion # btwn liters and cm^3 ($density /= 1000) if ($data{form_type} eq 'Molarity'); if ($ok) { my ($weight, $xsec, $answer, $dens) = (0,0,"\n",$density); #$dens = ($density =~ /^(\d+\.?\d*|\.\d+|\d\.\d+[eEdD][-+]?\d+)$/) ? $density : 0; $dens = ($density > 0) ? $density : 0; $answer .= " element number barns/atom cm^2/gm\n"; $answer .= " --------- ----------------------------------\n"; my ($barns_per_formula_unit, $amu_per_formula_unit) = (0,0); # 1.6607143 foreach my $k (sort (keys(%count))) { $weight += Xray::Absorption -> get_atomic_weight($k) * $count{$k}; my $scale = Xray::Absorption -> get_conversion($k); my $this = Xray::Absorption -> cross_section($k, $energy, $data{xsec}); $barns_per_formula_unit += $this * $count{$k}; $amu_per_formula_unit += Xray::Absorption -> get_atomic_weight($k) * $count{$k}; if ($count{$k} > 0.001) { $answer .= sprintf(" %-2s %11.3f %11.3f %11.3f\n", $k, $count{$k}, $this, $this/$scale); } else { $answer .= sprintf(" %-2s %g %g %g\n", $k, $count{$k}, $this, $this/$scale); }; ## notice if any of this atoms edges are within 100 eV of the given energy foreach my $edge (qw(k l1 l2 l3)) { my $enot = Xray::Absorption -> get_energy($k, $edge); push @edges, [$k, $edge] if (abs($enot - $data{form_energy}) < 100); }; }; ## 1 amu = 1.6605389 x 10^-24 gm $xsec = $barns_per_formula_unit / $amu_per_formula_unit / 1.6605389; $answer .= sprintf("\nThis weighs %.3f amu.\n", $weight); if ($xsec == 0) { $answer .= "\n(Energy too low or not provided.\n Absorption calculation skipped.)"; } else { my $xx = $xsec; $xsec *= $dens; if ($xsec > 0) { if (10000/$xsec > 1500) { $answer .= sprintf("\nAbsorbtion length = %.3f cm at %.2f %s", 1/$xsec, $data{form_energy}, $units); $answer .= ($data{form_type} eq 'Molarity') ? "\nfor a $data{form_density} molar sample.\n" : ".\n"; $answer .= sprintf("\nA sample of 1 absorption length with area of\n1 square cm requires %.3f milligrams of sample\nat %.2f %s\n", 1000*$density/$xsec, $data{form_energy}, $units) if ($data{form_type} eq 'Density'); } elsif (10000/$xsec > 500) { $answer .= sprintf("\nAbsorbtion length = %.3f cm at %.2f %s", 1/$xsec, $data{form_energy}, $units); $answer .= ($data{form_type} eq 'Molarity') ? "\nfor a $data{form_density} molar sample.\n" : ".\n"; $answer .= sprintf("\nA sample of 1 absorption length with area of\n1 square cm requires %.3f miligrams of sample\nat %.2f %s.\n", 1000*$density/$xsec, $data{form_energy}, $units) if ($data{form_type} eq 'Density'); } else { $answer .= sprintf("\nAbsorbtion length = %.1f micron at %.2f %s", 10000/$xsec, $data{form_energy}, $units); $answer .= ($data{form_type} eq 'Molarity') ? "\nfor a $data{form_density} molar sample.\n" : ".\n"; $answer .= sprintf("\nA sample of 1 absorption length with area of\n1 square cm requires %.3f miligrams of sample\nat %.2f %s.\n", 1000*$density/$xsec, $data{form_energy}, $units) if ($data{form_type} eq 'Density'); } } else { $answer .= "\n(The absorption length calculation\n requires a value for density.)"; $answer .= sprintf("\n\nA sample of 1 absorption length with area of\n1 square cm requires %.3f miligrams of sample\nat %.2f %s.\n", 1000/$xx, $data{form_energy}, $units); }; }; ## compute unit edge step lengths for all the relevant edges in this material foreach my $e (@edges) { my $enot = Xray::Absorption -> get_energy(@$e); my @abovebelow = (); foreach my $step (-50, +50) { my ($bpfu, $apfu) = (0, 0); my $energy = $enot + $step; foreach my $k (keys(%count)) { my $this = Xray::Absorption -> cross_section($k, $energy, "full"); $bpfu += $this * $count{$k}; $apfu += Xray::Absorption -> get_atomic_weight($k) * $count{$k}; #printf " %s %.3f %.7f %.7f\n", $k, $count{$k}, $this, $density*(Xray::Absorption -> cross_section($k, $energy, "full")/Xray::Absorption -> get_atomic_weight($k)/1.6605389); }; ## 1 amu = 1.6605389 x 10^-24 gm push @abovebelow, $bpfu / $apfu / 1.6605389; #printf "step=%d energy=%.3f barns=%.7f weight=%.7f\n", $step, $energy, $bpfu, $apfu; }; my $xabove = $abovebelow[1] * $density; my $xbelow = $abovebelow[0] * $density; my $step = 10000 / ($xabove - $xbelow); $answer .= sprintf "\nUnit edge step length at %s %s edge (%.1f eV)\nis %.1f microns\n", ucfirst($e->[0]), uc($e->[1]), $enot, $step; }; $data{form_results} -> insert('end', $answer, ['margin']); if ($data{form_type} eq 'Molarity') { $data{form_results} -> insert('end', "\n\nRemember that a molarity calculation only\nconsiders the absorption of the solute.\nThe solvent also absorbs.", ['molarity']); }; my $which = "photoelectric"; if ((lc($data{resource}) eq "mcmaster") or (lc($data{resource}) eq "elam")) { ($which = "total") if ($data{xsec} eq "full"); ($which = $data{xsec}) if ($data{xsec} =~ /coherent/); } elsif (lc($data{resource}) eq "chantler") { ($which = "total") if ($data{xsec} eq "full"); ($which = "scattering") if ($data{xsec} =~ /coherent/); }; $data{form_results} -> insert('end', "\n\nThe $data{resource} database and the $which cross-sections\nwere used in the calculation.", ['xsec']); } else { $data{form_results} -> insert('end', "\nInput error:\n\t".$count{error}, ['error']); }; $data{form_results} -> yviewMoveto(1); }; ## algorithm for finding unit edge step length ## ## foreach my $e (-50, +50) { ## my $energy = $enot + $e; ## foreach my $k (sort (keys(%count))) { ## $weight += Xray::Absorption -> get_atomic_weight($k) * $count{$k}; ## my $scale = Xray::Absorption -> get_conversion($k); ## my $this = Xray::Absorption -> cross_section($k, $energy, "xsec"); ## $barns_per_formula_unit += $this * $count{$k}; ## $amu_per_formula_unit += Xray::Absorption -> get_atomic_weight($k) * $count{$k}; ## }; ## ## 1 amu = 1.6605389 x 10^-24 gm ## push @xsec, $barns_per_formula_unit / $amu_per_formula_unit / 1.6605389; ## }; ## ## my $answer = 10000/(($xsec[1]-$xsec[0])*$density); ## printf "%.3f microns\n", $answer; sub user_formulas_remove { return unless ($data{form_name}); my $answer = $top -> Dialog(-title=>"Remove a formula?", -text=>"Really remove $data{form_name} from the list?", -buttons=>["Remove", "Cancel"], -default_button=>'Cancel', -bitmap=>'questhead') -> Show(); return if ($answer eq 'Cancel'); ## remove in this session my $which = $data{form_lb} -> curselection(); $data{form_lb} -> delete($which); $data{form_lb} -> selectionSet(0); ## remove for future sessions my $ini_ref = tied %userformulas; $userformulas{data}{$data{form_name}} = "^^remove^^"; my $userformulas = File::Spec->catfile($horae_lib, 'hephaestus.data'); $ini_ref -> WriteConfig($userformulas); ($data{form_name}, $data{form_string}, $data{form_density}) = ("", "", ""); }; sub user_formulas_add { return unless ($data{form_string} and $data{form_density}); my $db = $top -> DialogBox(-title=>"Add a formula", -buttons=>[qw(OK Cancel)], -default_button=>'OK'); $db -> add('Label', -text=>"Formula: $data{form_string}") -> pack(); $db -> add('Label', -text=>"Density: $data{form_density}") -> pack(); $db -> add('LabEntry', -label=>'Name: ', -textvariable=>\$data{form_name}, -labelPack=>[-side=>'left']) -> pack(); my $answer = $db -> Show; return if ($answer eq 'Cancel'); #print $data{form_name} if ($answer eq 'OK'); $data{form_lb} -> insert('end', $data{form_name}); $data{form_lb} -> see('end'); $data{form_lb} -> selectionSet('end'); ## for use in this session $formula{$data{form_name}} = $data{form_string}; $density{$data{form_name}} = $data{form_density}; return 0 if ($data{form_name} =~ /^\s*$/); return 0 if ($data{form_string} =~ /^\s*$/); ## for use in future sessions my $ini_ref = tied %userformulas; $userformulas{data}{$data{form_name}} = join("|", $data{form_string}, $data{form_density}); my $userformulas = Ifeffit::FindFile->find("hephaestus", "data"); $ini_ref -> WriteConfig($userformulas); }; sub plot_information_depth { my $energy = ($data{units} eq 'Energies') ? $data{form_energy} : e2l($data{form_energy}); if ((lc($data{resource}) eq "henke") and ($energy > 30000)) { my $dialog = $top -> Dialog(-bitmap => 'info', -text => "The Henke tables only include data up to 30 keV.", -title => 'Hephaestus warning', -buttons => [qw/OK/], -default_button => 'OK') -> Show(); return; }; my %count; my $ok = parse_formula($data{form_string}, \%count); my $units = ($data{units} eq 'Energies') ? 'eV' : 'Å'; my $density = $data{form_density}; my @edges; foreach my $el (keys(%count)) { foreach my $edge (qw(k l1 l2 l3)) { my $enot = Xray::Absorption -> get_energy($el, $edge); if (abs($enot - $energy) < 1000) { my $line = ($edge eq 'k') ? "kalpha1" : ($edge eq 'l3') ? "lalpha1" : ($edge eq 'l2') ? "lbeta1" : "lbeta3"; push @edges, [$el, $line, $edge]; }; }; }; my ($angle_in, $angle_out) = (45, 45); my $efluo = (@edges) ? Xray::Absorption->get_energy(@{$edges[0]}) : 0; my ($barns, $amu) = (0,0); foreach my $el (keys(%count)) { $barns += Xray::Absorption -> cross_section($el, $efluo) * $count{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $count{$el}; }; my $muf = sprintf("%.6f", $barns / $amu / 1.6607143); my $angle_ratio = sprintf("%.6f", sin(PI*$angle_in/180) / sin(PI*$angle_out/180)); my @e; foreach my $i (-100 .. 100) { push @e, $i*10 + $energy; }; my (@mut, @muf); foreach my $e (@e) { my ($barns, $amu) = (0,0); foreach my $el (keys(%count)) { ##next if (lc($el) eq lc(get_symbol($groups{$current}->{bkg_z}))); $barns += Xray::Absorption -> cross_section($el, $e) * $count{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $count{$el}; # if ($e > Xray::Absorption -> get_energy($edges[0]->[0], $edges[0]->[2])) { push @muf, $muf; # } else { # push @muf, 0; # }; }; ## 1 amu = 1.6607143 x 10^-24 gm push @mut, $barns / $amu / 1.6607143; }; Ifeffit::ifeffit("## inserted d___epth.mut into ifeffit's memory..."); Ifeffit::put_array("d___epth.energy", \@e); Ifeffit::put_array("d___epth.mut", \@mut); Ifeffit::put_array("d___epth.muf", \@muf); my $sets = "set(d___epth.alpha = d___epth.mut + $angle_ratio*d___epth.muf,"; $sets .= " d___epth.info = 10000*sin(pi*$angle_in/180) / d___epth.alpha)"; Ifeffit::ifeffit($sets); my $command = "newplot(d___epth.energy, d___epth.info, xmin=$e[0], xmax=$e[$#e], "; $command .= "xlabel=k (\\A\\u-1\\d), ylabel=\"Depth (\\gmm)\", "; $command .= "fg=black, bg=white, grid, gridcolor=grey82, "; $command .= "style=lines, color=blue, key=\"depth\", title=\"Information Depth\")\n"; #$command = wrap("newplot", " ", $command) . $/; Ifeffit::ifeffit($command); $top -> Unbusy; }; horae-071~svn536/hephaestus_parts/ion.pl0000644000175000017500000002711010703525665017356 0ustar segresegre#! /usr/bin/perl -w # -*- cperl -*- ## =========================================================================== ## This is the ion chamber portion of hephaestus sub ion { $periodic_table -> packForget() if $current =~ /$uses_periodic_regex/; switch({page=>"ion", text=>'Compute Absorption of Ion Chambers'}); }; sub setup_ion { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); $data{ion_energy} ||= 9000; $data{ion_length} ||= 15; $data{ion_userlength} = 20; $data{ion_gas1} ||= 'N2'; $data{ion_gas2} = 'He'; $data{ion_frac1} = 100; $data{ion_frac2} = 0; $data{ion_pressure} ||= 760; $data{ion_gain} ||= 8; $data{ion_voltage} = 0; $data{ion_flux} = 0; my $top = $frame -> Frame() -> pack(-side=>'top', -padx=>4, -pady=>8); my $left = $top -> Frame() -> pack(-side=>'left', -padx=>8, -pady=>0, -anchor=>'n'); my $right = $top -> Frame() -> pack(-side=>'right', -pady=>0); $left -> Label(-textvariable=>\$data{ion_resource}, -width=>30, @label_args) -> pack(-side=>'top'); my $frm = $left -> Frame() -> pack(-side=>'top', -pady=>0); $data{ion_energy_label} = $frm -> Label(-text=>'Photon energy:', @label_args) -> pack(-side=>'left'); my $entry = $frm -> Entry(-textvariable=>\$data{ion_energy}, -width=>6, -font=>$config{fonts}{smfixed}, -validate=>'key', -validatecommand=>[\&set_variable, 'ion_energy']) -> pack(-side=>'left', -padx=>4); $frm = $left -> LabFrame(-label=>'Chamber Length', -labelside=>'acrosstop', @label_args) -> pack(-side=>'top'); $frm -> Radiobutton(-text=>"3.3 cm Lytle Detector", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>3.3) -> grid(-column=>0, -row=>0, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"6.6 cm Lytle Detector", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>6.6) -> grid(-column=>0, -row=>1, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"5 cm", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>5) -> grid(-column=>0, -row=>2, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"10 cm", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>10) -> grid(-column=>0, -row=>2, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"15 cm", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>15) -> grid(-column=>0, -row=>3, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"30 cm", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>30) -> grid(-column=>0, -row=>4, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"45 cm", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>45) -> grid(-column=>0, -row=>5, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"60 cm", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>60) -> grid(-column=>0, -row=>6, -sticky=>'w', -columnspan=>2); $frm -> Radiobutton(-text=>"Choose your own", -font=>$config{fonts}{small}, -command=>[\&get_ion_data, 0], -variable=>\$data{ion_length}, -value=>0) -> grid(-column=>0, -row=>7, -sticky=>'w'); $data{ion_user_entry} = $frm -> Entry(-width=>8, -state=>'disabled', (($Tk::VERSION > 804) ? (-disabledbackground=>$bgcolor) : ()), -foreground=>'grey50', -font=>$config{fonts}{smfixed}, -textvariable=>\$data{ion_userlength}, -validate=>'key', -validatecommand=>\&set_variable,) -> grid(-column=>0, -row=>8, -sticky=>'e'); $data{ion_user_label} = $frm -> Label(-text => 'cm', -font => $config{fonts}{small}, -foreground => 'grey50') -> grid(-column=>1, -row=>8, -sticky=>'w'); $right -> Label(-text=>"Primary Gas ", -font=>$config{fonts}{smbold},) -> grid(-column=>0, -row=>0,); my $be = $right -> Optionmenu(-options=> [qw(N2 He Ne Ar Kr Xe)], -font=>$config{fonts}{smbold}, -command => [\&get_ion_data, 0], -variable => \$data{ion_gas1}, -borderwidth => 1,) -> grid(-column=>1, -row=>0, -sticky=>'w', -padx=>4); my $sc = $right -> Scale(-from => 100, -to => 0, -orient => 'vertical', -tickinterval => 20, -length => 250, #-foreground => '#640096', -variable => \$data{ion_frac1}, -font => $config{fonts}{small}, -command => [\&get_ion_data, 1]) -> grid(-column=>0, -columnspan=>2, -row=>1); #BindMouseWheel($sc); $right -> Label(-text=>"Secondary Gas ", -font=>$config{fonts}{smbold},) -> grid(-column=>3, -row=>0,); $be = $right -> Optionmenu(-options => [qw(He N2 Ne Ar Kr Xe)], -command => [\&get_ion_data, 0], -font =>$config{fonts}{smbold}, -variable => \$data{ion_gas2}, -borderwidth => 1,) -> grid(-column=>4, -row=>0, -sticky=>'w', -padx=>4); ## $be = $right -> BrowseEntry(-label => "Secondary Gas ", ## -width=>5, ## #-listwidth=>30, ## #-listheight=>6, ## #-foreground=>'darkgreen', ## -variable => \$data{ion_gas2}, ## -choices => [qw(He N2 Ne Ar Kr Xe)], ## -browsecmd=>[\&get_ion_data, 0],) ## -> grid(-column=>4, -row=>0, -sticky=>'e', -padx=>4); $sc = $right -> Scale(-from => 100, -to => 0, -orient => 'vertical', -tickinterval => 20, -length => 250, #-foreground => 'darkgreen', -variable => \$data{ion_frac2}, -font => $config{fonts}{small}, -command => [\&get_ion_data, 2]) -> grid(-column=>3, -columnspan=>2, -row=>1); #BindMouseWheel($sc); $right -> Label(-text=>'Pressure (Torr)', -font=>$config{fonts}{smbold}, ) -> grid(-column=>5, -row=>0, -sticky=>'e', -padx=>4); $right -> Scale(-from => 2300, -to => 0, -orient => 'vertical', -tickinterval => 500, -length => 250, #-foreground => 'darkgreen', -variable => \$data{ion_pressure}, -font=>$config{fonts}{small}, -command => [\&get_ion_data, 2] ) -> grid(-column=>5, -row=>1); #BindMouseWheel($sc); $frame -> Label(-text=>'Rules of thumb: 10% absorption in I0; 70% absorption in It or If (1 Atm = 760 Torr)', -font=>$config{fonts}{small}) -> pack(-side=>'bottom', -anchor=>'center', -pady=>8); $frm = $frame -> LabFrame(-label=>"Photon flux", -labelside=>'acrosstop',@label_args) -> pack(-side=>'bottom', -anchor=>'center', -pady=>8, -fill =>'x', -padx=>12); $frm -> Label(-text=>" Amplifier gain", @label_args) -> pack(-side=>'left'); $frm -> NumEntry(-orient => 'horizontal', -increment => 1, -minvalue => 0, -width => 4, -textvariable => \$data{ion_gain}, -font=>$config{fonts}{smfixed}, -command => [\&get_ion_data, 0], -browsecmd => [\&get_ion_data, 0] ) -> pack(-side=>'left'); $frm -> Label(-text=>" with ", @label_args) -> pack(-side=>'left'); my $e = $frm -> Entry(-width => 7, -font=>$config{fonts}{smfixed}, -textvariable=>\$data{ion_voltage}, -validate=>'key', -validatecommand=>\&set_variable,) -> pack(-side=>'left'); $e -> bind(""=>[\&get_ion_data, 0]); $frm -> Label(-text=>" volts gives ", @label_args) -> pack(-side=>'left'); $frm -> Label(-width => 11, -font=>$config{fonts}{smfixed}, -textvariable=>\$data{ion_flux}) -> pack(-side=>'left'); $frm -> Label(-text=>"photons/second", @label_args) -> pack(-side=>'left'); my $bottom = $frame -> Frame() -> pack(-side=>'bottom', -padx=>8, -pady=>4); $bottom -> Label(@label_args, -text=>"Percentage absorbed:") -> pack(-side=>'left'); $bottom -> Label(-textvariable=>\$data{ion_absorbed}, -font=>$config{fonts}{smfixed}, -relief=>'groove', -width=>10) -> pack(-side=>'left', -padx=>4); $bottom -> Button(-text=>'Reset', @button_args, -command=>sub{ $data{ion_energy} = 9000; $data{ion_length} = 15; $data{ion_userlength} = 20; $data{ion_gas1} = 'N2'; $data{ion_gas2} = 'He'; $data{ion_frac1} = 100; $data{ion_frac2} = 0; $data{ion_pressure} = 760; $data{ion_gain} = 8; $data{ion_voltage} = 0; $data{ion_flux} = 0; &get_ion_data(0); } ) -> pack(-side=>'left', -padx=>4); $entry -> bind(""=>[\&get_ion_data, 0]); $data{ion_user_entry} -> bind(""=>[\&get_ion_data, 0]); return $frame; }; sub get_ion_data { if ((lc($data{resource}) eq "henke") and ($data{ion_energy} > 30000)) { my $dialog = $top -> Dialog(-bitmap => 'info', -text => "The Henke tables only include data up to 30 keV.", -title => 'Hephaestus warning', -buttons => [qw/OK/], -default_button => 'OK') -> Show(); return; }; my $which = $_[0]; if ($which eq 1) { $data{ion_frac2} = 100 - $data{ion_frac1}; } elsif ($which eq 2) { $data{ion_frac1} = 100 - $data{ion_frac2}; }; $data{ion_user_entry} -> configure(-state=>($data{ion_length}==0) ? 'normal' : 'disabled', -foreground=>($data{ion_length}==0) ? 'black' : 'grey50'); $data{ion_user_label} -> configure(-foreground=>($data{ion_length}==0) ? 'black' : 'grey50'); my ($barns_per_component, $amu_per_component, $dens) = (0,0, 0); my $energy = ($data{units} eq 'Energies') ? $data{ion_energy} : e2l($data{ion_energy}); foreach my $i (1, 2) { my $g = $data{"ion_gas$i"}; $g = 'N' if ($g eq 'N2'); $dens += $data{"ion_frac$i"} * $density{ucfirst(get_name($g))} / 100; my $this; my $one_minus_g = 1; #Xray::Absorption->get_one_minus_g($g, $data{ion_energy}); #print "$g $one_minus_g\n"; if ((lc($data{resource}) eq "henke") or (lc($data{resource}) eq "cl")) { $this = Xray::Absorption -> cross_section($g, $energy, 'total'); } else { $this = (Xray::Absorption -> cross_section($g, $energy, 'photo') + Xray::Absorption -> cross_section($g, $energy, 'incoherent')) * $one_minus_g; }; ## my $how = 'photo'; ## ($how = 'xsec') if ((lc($data{resource}) eq "henke") or (lc($data{resource}) eq "cl")); ## my $this = Xray::Absorption -> cross_section($g, $energy, $how); my $mass_factor = ($g eq 'N') ? 2 : 1; $barns_per_component += $this * $data{"ion_frac$i"} * $mass_factor; $amu_per_component += Xray::Absorption -> get_atomic_weight($g) * $data{"ion_frac$i"} * $mass_factor; }; ## this is in cm ... my $xsec = $dens * $barns_per_component / $amu_per_component / 1.6607143; my $len = $data{ion_length} || $data{ion_userlength} || 0; #print 1/$xsec, " $len\n"; my $atm = $data{ion_pressure} / 760; $atm ||= EPSILON; $xsec *= $atm; $data{ion_absorbed} = sprintf("%.2f %%", 100*(1-exp(-1*$xsec*$len))); ## flux calculation if ($data{ion_voltage} > 0) { my $flux = (30/16) * (10**(20-$data{ion_gain})) * $data{ion_voltage} / $data{ion_energy}; ($data{ion_flux} = 0), return unless ($xsec); $flux /= (1-exp(-1*$xsec*$len)); # account for fraction absorbed $data{ion_flux} = sprintf("%.3e", $flux); } else { $data{ion_flux} = 0; }; }; horae-071~svn536/hephaestus_parts/line.pl0000644000175000017500000000766210703525665017532 0ustar segresegre ## =========================================================================== ## This is the find lines portion of hephaestus sub line { $periodic_table -> packForget() if $current =~ /$uses_periodic_regex/; switch({page=>"line", text=>'Ordered List of Fluorescence Line Energies'}); }; sub setup_line { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); $data{line_min} = 100; $data{line_energy} ||= 8047; $data{line_harmonic} = 1; ## snarf (quietly!) the list of energies from the list used for the ## next_energy function in Xray::Absoprtion::Elam my $hash; do { no warnings; $hash = $$Xray::Absorption::Elam::r_elam{line_list}; }; my @line_list = (); foreach my $key (keys %$hash) { next unless exists $$hash{$key}->[2]; push @line_list, $$hash{$key}; }; ## and sort by increasing energy @line_list = sort {$a->[2] <=> $b->[2]} @line_list; $data{line_list} = \@line_list; ## a list of all edges and energies my $lf = $frame -> LabFrame(-label=>"All fluorescence lines ($data{line_min} eV - 135 keV)", -labelside=>'acrosstop',@label_args) -> pack(-fill=>'y', -side=>'left', -padx=>10, -pady=>1); my $lb = $lf -> Scrolled("Listbox", -scrollbars => 'e', -width => 46, -selectmode => 'single', -font => $config{fonts}{fixed},) -> pack(-fill=>'both', -expand=>1, -side=>'left'); BindMouseWheel($lb); $data{line_lb} = $lb; foreach (@line_list) { next if ($_->[2] < $data{line_min}); $lb -> insert('end', sprintf("%-2s %-8s %-9s (%6.4f) .... %8.1f ", ucfirst($_->[0]), Xray::Absorption->get_Siegbahn_full($_->[1]), Xray::Absorption->get_IUPAC($_->[1]), Xray::Absorption->get_intensity($_->[0],$_->[1]), $_->[2])); }; ## the interactive part $lf = $frame -> LabFrame(-label=>'Target energy', -labelside=>'acrosstop', @label_args) -> pack(-fill=>'x', -expand=>1, -side=>'right', -pady=>1, -padx=>10); my $fr = $lf -> Frame() -> pack(-side=>'top', -pady=>3, -anchor=>'c'); my $entry = $fr -> Entry(-width => 8, -textvariable => \$data{line_energy}, -font => $config{fonts}{smfixed}, -validate => 'key', -validatecommand => \&set_variable) -> pack(-side=>'left', -pady=>4); $fr -> Label(-text=>'eV', @label_args) -> pack(-side=>'right'); ## $fr = $lf -> Frame() -> pack(-side=>'top', -pady=>3, -anchor=>'c'); ## $fr -> Label(-text=>'Harmonic: ', @label_args) ## -> pack(-side=>'left'); ## $fr -> Radiobutton(-text=>"Fundamental", -variable=>\$data{line_harmonic}, ## -value=>1, -command => \&line_energy) ## -> pack(-side=>'left'); ## $fr -> Radiobutton(-text=>"2nd", -variable=>\$data{line_harmonic}, ## -value=>2, -command => \&line_energy) ## -> pack(-side=>'left'); ## $fr -> Radiobutton(-text=>"3rd", -variable=>\$data{line_harmonic}, ## -value=>3, -command => \&line_energy) ## -> pack(-side=>'left'); my $button = $lf -> Button(-width=>8, -text=>"Find it!", @button_args, -command => \&line_energy) -> pack(-side=>'bottom', -pady=>3, -fill=>'x', -expand=>1); $entry -> bind(""=>sub{$button->invoke}); ## initialize &line_energy; return $frame; }; sub line_energy { ## deal with the harmonic setting my $energy = $data{line_energy} * $data{line_harmonic}; ## deal with energies below the low energy cutoff if ($energy <= $data{line_min}) { $data{line_lb} -> see(0); $data{line_lb} -> selectionClear(0, 'end'); $data{line_lb} -> selectionSet(0); return; }; ## find the line energy just above the specified energy my $count = -2; foreach (@{$data{line_list}}) { next if ($_->[2] < $data{line_min}); my $en = $_->[2]; ++$count; last if ($en >= $energy); }; ## display the line energy just below the specified energy $data{line_lb} -> see($count); $data{line_lb} -> selectionClear(0, 'end'); $data{line_lb} -> selectionSet($count); }; horae-071~svn536/hephaestus_parts/data.pl0000644000175000017500000000565710703525665017516 0ustar segresegre#! /usr/bin/perl -w ## =========================================================================== ## This is the chemical data portion of hephaestus sub data { $periodic_table -> pack(-side=>'top', -padx=>4, -pady=>4, -fill=>'x') if $current !~ /$uses_periodic_regex/; switch({page=>"data", text=>'Periodic Table of Chemical Data'}); $data{pt_resource} -> gridForget; }; sub setup_data { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); tie %kalzium, 'Config::IniFiles', (-file=>File::Spec->catfile($hephaestus_lib, 'kalziumrc')); my $r = 0; foreach my $l ('Name', 'Number', 'Symbol', 'Atomic Weight', 'Orbit Configuration', 'Oxidation states', 'Mossbauer') { my $ll = ($l =~ /Orbit/) ? 'Orbital Configuration' : $l; $frame -> Label(-text=>$ll, @label_args) -> grid(-column=>0, -row=>$r, -sticky=>'e', -padx=>4); $frame -> Label(-textvariable=>\$data{"data_$l"}, -font=>$config{fonts}{smfixed}, -width=>20, -justify=>'left') -> grid(-column=>1, -row=>$r, -sticky=>'w'); ++$r; }; $frame -> Label(-width=>5) -> grid(-column=>2, -row=>$r); $r = 0; foreach my $l ('Melting Point', 'Boiling Point', 'Electronegativity', 'Ionization Energy', '2nd Ion. Energy', 'Atomic Radius') { $frame -> Label(-text=>$l, @label_args) -> grid(-column=>3, -row=>$r, -sticky=>'e', -padx=>4); $frame -> Label(-textvariable=>\$data{"data_$l"}, -font=>$config{fonts}{smfixed}, -width=>20, -justify=>'left') -> grid(-column=>4, -row=>$r, -sticky=>'w'); ++$r; }; return $frame; }; sub get_chemical_data { my $s = $_[0]; my $z = get_Z($_[0]); $data{data_Name} = get_name($s); $data{data_Number} = $z; $data{data_Symbol} = $s; $data{'data_Atomic Weight'} = $kalzium{$z}{Weight}; $data{'data_Orbit Configuration'} = $kalzium{$z}{Orbits}; $data{'data_Oxidation states'} = $kalzium{$z}{Ox}; $data{'data_Melting Point'} = $kalzium{$z}{MP} ? $kalzium{$z}{MP} . ' K' : ""; $data{'data_Boiling Point'} = $kalzium{$z}{BP} ? $kalzium{$z}{BP} . ' K' : ""; $data{'data_Electronegativity'} = $kalzium{$z}{EN}; $data{'data_Ionization Energy'} = $kalzium{$z}{IE} ? $kalzium{$z}{IE} . ' eV' : ""; $data{'data_2nd Ion. Energy'} = $kalzium{$z}{IE2} ? $kalzium{$z}{IE2} . ' eV' : ""; $data{'data_Atomic Radius'} = $kalzium{$z}{AR} ? $kalzium{$z}{AR}/100 . ' Ang' : ""; $data{'data_Mossbauer'} = join(",", split(" ", $kalzium{$z}{Mossbauer})); ## set items on formulas utility $data{form_string} = $s; $data{form_density} = Xray::Absorption -> get_density($s); $data{form_type} = "Density"; $data{form_density_units} -> configure(-text=>'gram/cm^3'); $data{form_add_button} -> configure(-state=>'normal'); $data{form_remove_button} -> configure(-state=>'normal'); ## set items on absorption utility return if ($current eq "absorption"); get_foils_data($s); return 0; }; horae-071~svn536/hephaestus_parts/transition.pl0000644000175000017500000000115110703525665020760 0ustar segresegre ## =========================================================================== ## This is the transition chart portion of hephaestus sub trans { $periodic_table -> packForget() if $current =~ /$uses_periodic_regex/; switch({page=>"trans", text=>'Electronic Transitions of the Emission Lines for Any Element'}); }; sub setup_trans { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); my $transition_pic = $frame -> Photo(-file => File::Spec->catfile($hephaestus_lib, "transition.gif")); $frame -> Label(-image=>$transition_pic) -> pack(-anchor=>'center', -pady=>8); return $frame; }; horae-071~svn536/hephaestus_parts/misc.pl0000644000175000017500000001336510727040645017527 0ustar segresegre#! /usr/bin/perl -w sub BindMouseWheel { # Mastering Perl/Tk ch. 15, p. 370 my ($w) = @_; if ($^O eq 'MSWin32') { $w->bind('' => [ sub { $_[0]->yview('scroll', -($_[1]/120)*3, 'units') }, Ev('D') ] ); } elsif ($^O eq 'linux') { ## on linux the mousewheel works by mapping to buttons 4 and 5 $w->bind('<4>' => sub { $_[0]->yview('scroll', -1, 'units') unless $Tk::strictMotif; }); $w->bind('<5>' => sub { $_[0]->yview('scroll', +1, 'units') unless $Tk::strictMotif; }); }; }; sub switch { my ($rhash) = @_; if ($current) { $bottom{$current} -> packForget; $frames{$current} -> configure(-relief=>'flat'); }; $current = $$rhash{page}; $frames{$current} -> configure(-relief=>'ridge'); $bottom{$current} -> pack(-side=>'top', -anchor=>'n', -fill=>'both', -expand=>1); $title->configure(-text=>$$rhash{text}); return $current; }; sub e2l { ($_[0] and ($_[0] > 0)) or return ""; return 2*PI*HBARC / $_[0]; }; sub swap_energy_units { ## fix labels my $units = $data{units}; my @edges = (qw(K L1 L2 L3 M1 M2 M3 M4 M5 N1 N2 N3 N4 N5 N6 N7 O1 O2 O3 O4 O5 P1 P2 P3)); my @data_style_params = ('text', -font=>'Helvetica 10', -anchor=>'e', -foreground=>'black'); if ($units eq 'Energies') { #$data{abs_energy_label} -> configure(-text=>'Energy'); #$data{abs_units_label} -> configure(-text=>'eV'); $data{form_energy_label} -> configure(-text=>'Energy:'); $data{form_energy_units} -> configure(-text=>'eV'); $data{ion_energy_label} -> configure(-text=>'Photon energy'); $energies{edges} -> headerConfigure(1, -text=>'Energy'); $energies{lines} -> headerConfigure(2, -text=>'Energy'); if ($data{sample_energy} < 8000) { ## swap energy values map {$energies{$_} = ($_ =~ /edges|lines/) ? $energies{$_} : &e2l($energies{$_})} keys(%energies); map {$data{$_} = &e2l($data{$_})} (qw(abs_energy form_energy ion_energy)); }; $data{sample_energy} = 9000; my $data_style = $energies{edges} -> ItemStyle(@data_style_params); foreach my $e (@edges) { $energies{edges} -> itemConfigure($e, 1, -text=>$energies{$e}, -style=>$data_style); }; $energies{edges} -> selectionClear; $energies{edges} -> anchorClear; $data_style = $energies{lines} -> ItemStyle(@data_style_params); foreach my $l (@LINELIST) { $energies{lines} -> itemConfigure($l, 2, -text=>$energies{$l}, -style=>$data_style); $energies{lines} -> itemConfigure($l, 3, -text=>$probs{$l}, -style=>$data_style); }; } elsif ($units eq 'Wavelengths') { #$data{abs_energy_label} -> configure(-text=>'Wavelength'); #$data{abs_units_label} -> configure(-text=>'Å'); $data{form_energy_label} -> configure(-text=>'Wavelength:'); $data{form_energy_units} -> configure(-text=>'Å'); $data{ion_energy_label} -> configure(-text=>'Photon wavelength'); $energies{edges} -> headerConfigure(1, -text=>'Wavelength'); $energies{lines} -> headerConfigure(2, -text=>'Wavelength'); if ($data{sample_energy} > 8000) { ## swap energy values map {$energies{$_} = ($_ =~ /edges|lines/) ? $energies{$_} : &e2l($energies{$_})} keys(%energies); map {$data{$_} = &e2l($data{$_})} (qw(abs_energy form_energy ion_energy)); }; $data{sample_energy} = e2l(9000); my $data_style = $energies{edges} -> ItemStyle(@data_style_params); foreach my $e (@edges) { $energies{edges} -> itemConfigure($e, 1, -text=>$energies{$e}, -style=>$data_style); }; $energies{edges} -> selectionClear; $energies{edges} -> anchorClear; $data_style = $energies{lines} -> ItemStyle(@data_style_params); foreach my $l (@LINELIST) { $energies{lines} -> itemConfigure($l, 2, -text=>$energies{$l}, -style=>$data_style); $energies{lines} -> itemConfigure($l, 3, -text=>$probs{$l}, -style=>$data_style); }; }; }; sub set_xsec { my $resource = $_[0]; $xsec_menu -> menu -> entryconfigure($_, -state=>"normal") foreach (1 .. 4); if (($resource eq "henke") or ($resource eq "cl")) { $data{cross_section} = "Total"; $data{xsec} = "xsec"; $xsec_menu -> menu -> entryconfigure($_, -state=>"disabled") foreach (1 .. 4); }; }; sub set_pt_explain { my $which = lc($data{cross_section}); ($which = "scattering") if (($data{resource} eq "Chantler") and ($data{cross_section} =~ /oherent/)); $data{pt_explain} = "Using $data{resource} database\nComputing $which cross-section"; $data{ion_resource} = "Using $data{resource} database"; }; ## validation callback. enforce positive numbers sub set_variable { #print join(" | ", @_, $/); my ($k, $entry, $prop) = (shift, shift, shift); #print $k, $/; return 1 unless defined $entry; ($entry =~ /^\s*$/) and ($entry = '1'); # error checking ... if ($k eq 'width') { ($entry =~ /^\s*-$/) and return 1; # error checking ... ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+|\.)\s*$/) or return 0; } else { ($entry =~ /^\s*(\d+\.?\d*|\.\d+|\.)\s*$/) or return 0; }; ##get_ion_data(0) if (defined($entry) and ($k eq 'ion_energy')); return 1; }; ## I got this off of Usenet. Do a search at groups.google.com for the ## package to find discussions of slow dialog boxes. The text of this ## will be among the discussions. package Patch::SREZIC::Tk::Wm; use Tk::Wm; package Tk::Wm; sub Post { my ($w,$X,$Y) = @_; $X = int($X); $Y = int($Y); $w->positionfrom('user'); # $w->geometry("+$X+$Y"); $w->MoveToplevelWindow($X,$Y); $w->deiconify; # $w->idletasks; # to prevent problems with KDE's kwm etc. # $w->raise; } package Patch::Workaround::_HistoryEntry; no warnings; sub _HistoryEntry::create { my $o = shift->new; # my($what, $index) = @_; # if (ref $what eq 'HASH') { # $o->file($what->{file}); # $o->text($what->{text}); # } else { # $o->file($what); # } # $o->index($index); $o; }; 1; horae-071~svn536/hephaestus_parts/CHANGES0000644000175000017500000001273610731765624017241 0ustar segresegre +--------------------------------------------------------------+ | Change log for Hephaestus | | http://cars9.uchicago.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | bravel@bnl.gov | +--------------------------------------------------------------+ 8 Dec 2007 0.19 * new icon * highlight lines associated with edge when edge is selected on absorption page * add La2 line to filter plots 4 Oct 2007 0.18 * change rule for filter selection for L3 edges. Now choose the element with a K edge that is 90 eV above the La1 line * integrate heph chapter of Athena User's Guide * added doc to button bar * refactored code for switching between utilities * added Shaltout data to Xray::Absorption 14 Sep 2007 0.17 * move font selection into the ini file * mucked around with layout issues * changed header text on transitions page March 25, June 24 2007 0.16 * added filter plot to absorption page * removed absorption calculation from absorption page * fill in formulas page when clicking an element on Data or Absorption pages * fixed a bug computing edge step lengths * added Mossbauer isotopes to the Data utility and kalziumrc file * fixed a stoopid bug using molarity on formulas page June 7 2006 0.15 * fixed a problem dealing with the ini files and the .horae directory April 20 2006 0.14 * Compute unit edge step lengths in formula utility * implemented an ini file February 4 2006 0.13 * fixed a problem in McMaster.pm returning zeros at very high energy * use mass energy-absorption coefficient in ion chamber utility for resources with photo and incoherent cross sections * warn when trying to use Henke tables above 30 keV December 26 2005 0.12 * fixed numerical error in computing photon flux in ion chamber utility * use HLists to display edge and line energies in absorption utility * changed font in several places * modified units swap to include new tables August ?? 2005 0.11 * add togles for total, photoelectric, coherent, and incoherent cross-sections and text to the formula report * fixed a bug in Elam.pm precluding the display of data about Np through Cf * added a label about resource and cross_section to periodic table, but only for absorption utility * finally figured out how to automatically zoom in on the pod text! July 16 2005 0.10 * added some pure metals to formula.dat * added molarities to formula utility * make sure the window is big enough for both the transitions chart and the periodic table * added photon flux calculation * fixed a plotting typo in f1f2 -- y-axis of f" plot was mis-labeled April 29 2005 0.09 * tightened up some code in head.pl to make it easier to add and maintain utilities. * some changes to how widgets are packed so that the program behaves reasonably well when resized * added a little script to the distro to generate html and pdf documentation March 17 2005 0.08 * added a line finder * made the text a big bigger in the finder lists * come internal changes to color handling in the button box * added icons in various formats to the distro for use on the desktop * bound the mouse wheel to the listboxes in formulas and the finders October 8 2004 0.07 * fixed the disabled background color of the disabled entry boxes in ion and f1f2 * added some text to the About box September 28 2004 0.06 (svn r24) * in the entry boxes in the formula, ion chamber, and edge finder utilities, bound the return key to do the calculation * added file export to f'/f" * updated pod July 27 -- August 2 2004 0.05 (svn r13) * TRANSFER TO SUBVERSION * added the edge finder utility * fixed a bug in how pressure was used in the ion utility * added energy and density units to the formula utility * formula utility now computes the mass needed for one absorption length even if the density of the sample is not provided. * for some inscrutable reason, I had commented out the report of the mass needed for an absorption length if the absorption length was quite long * added a reset button to the ion chamber utility * changed the button color scheme * made formula results area an ROtext and disabled the mouse-3 menu * smaller icons, a more compact button bar, rearranged order of utilities July 10 2004 0.04 * added the emission lines page * made buttonbox a scrolled pane * fixed a bug reading the personal formulas data on unix (needed to write it to personal space) * added BN to the formulas.dat file June 2 2004 0.03 * fixed a layout problem in the ion chamber utility April 12 2004 -- April ?? 2004 0.02 * added a 10cm ion chamber * allow negative width in f1f2 * added a checkbutton for natural core level widths in f1f2, on by default * some minor visual changes * added a bit of text and a pressure slider to the ion utility * added a user defined length to the ion utility * add and remove buttons on formulas utility for keeping a database of user data * mass of a 1 cm^2 sample in formula section * updated pod to reflect these changes * explicitly set units value in the setting menu radiobuttons and fixed a bug where the energy values were toggled every time instead of only when appropriate April 8 2004 0.01 * initial release horae-071~svn536/hephaestus_parts/f1f2.pl0000644000175000017500000001477210703525665017341 0ustar segresegre ## =========================================================================== ## This is the anomolous scattering portion of hephaestus sub f1f2 { $periodic_table -> pack(-side=>'top', -padx=>4, -pady=>4, -fill=>'x') if $current !~ /$uses_periodic_regex/; switch({page=>"f1f2", text=>'Periodic Table of Complex Scattering Factors'}); $data{pt_resource} -> gridForget; }; sub setup_f1f2 { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); $data{f1f2_emin} ||= 3000; $data{f1f2_emax} ||= 7000; $data{f1f2_egrid} ||= 5; $data{f1f2_width} = 0; $data{f1f2_plot} = 'new'; $data{f1f2_function} = 'both'; $data{f1f2_naturalwidth} = 1; my $fr = $frame -> Frame() -> pack(-side=>'top', -pady=>3); $fr -> Label(-text=>'Starting energy', @label_args,) -> pack(-side=>'left'); $fr -> Entry(-width=>12, -textvariable=>\$data{f1f2_emin}, -validate=>'key', -validatecommand=>\&set_variable) -> pack(-side=>'left', -padx=>4); $fr -> Label(-text=>'Ending energy', @label_args,) -> pack(-side=>'left'); $fr -> Entry(-width=>12, -textvariable=>\$data{f1f2_emax}, -validate=>'key', -validatecommand=>\&set_variable) -> pack(-side=>'left', -padx=>4); $fr -> Label(-text=>'Energy grid', @label_args,) -> pack(-side=>'left'); $fr -> Entry(-width=>12, -textvariable=>\$data{f1f2_egrid}, -validate=>'key', -validatecommand=>\&set_variable) -> pack(-side=>'left', -padx=>4); $fr = $frame -> Frame() -> pack(-side=>'top', -pady=>3); my $w_label = $fr -> Label(-text=>'Convolution with', -font=>$config{fonts}{small}, -foreground=>'grey50',) -> pack(-side=>'left'); my $w_entry = $fr -> Entry(-width=>12, -foreground=>'grey50', -textvariable=>\$data{f1f2_width}, (($Tk::VERSION > 804) ? (-disabledbackground=>$bgcolor) : ()), -validate=>'key', -validatecommand=>[\&set_variable, 'width'], -state=>'disabled') -> pack(-side=>'left', -padx=>4); $fr -> Checkbutton(-text=>'Convolute by the natural core-level width', -font=>$config{fonts}{small}, -variable=>\$data{f1f2_naturalwidth}, -command=>sub{$w_label->configure(-foreground => ($data{f1f2_naturalwidth}) ? 'grey50' : 'blue4'); $w_entry->configure(-state => ($data{f1f2_naturalwidth}) ? 'disabled' : 'normal', -foreground => ($data{f1f2_naturalwidth}) ? 'grey50' : 'black' ); }) -> pack(-side=>'left'); $fr = $frame -> Frame() -> pack(-side=>'top', -pady=>3); $fr -> Radiobutton(-text=>'New plot', -font=>$config{fonts}{small}, -variable=>\$data{f1f2_plot}, -value=>'new') -> grid(-column=>0, -row=>0, -sticky=>'w'); $fr -> Radiobutton(-text=>'Overplot', -font=>$config{fonts}{small}, -variable=>\$data{f1f2_plot}, -value=>'over') -> grid(-column=>0, -row=>1, -sticky=>'w'); $fr -> Label(-width=>5) -> grid(-column=>1, -row=>1); $fr -> Radiobutton(-text=>"Plot just f\'", -font=>$config{fonts}{small}, -variable=>\$data{f1f2_function}, -value=>'f1') -> grid(-column=>2, -row=>0, -sticky=>'w'); $fr -> Radiobutton(-text=>"Plot just f\"", -font=>$config{fonts}{small}, -variable=>\$data{f1f2_function}, -value=>'f2') -> grid(-column=>2, -row=>1, -sticky=>'w'); $fr -> Radiobutton(-text=>"Plot both f' and f\"", -font=>$config{fonts}{small}, -variable=>\$data{f1f2_function}, -value=>'both') -> grid(-column=>2, -row=>2, -sticky=>'w'); $fr = $frame -> Frame() -> pack(-side=>'top', -pady=>3); $data{f1f2_save} = $fr -> Button(-text=>"Save data", @button_args, -width=>20, -state=>'disabled') -> pack(); return $frame; }; sub get_f1f2_data { my $z = get_Z($_[0]); my $w = ($data{f1f2_naturalwidth}) ? '-2' : $data{f1f2_width}; Ifeffit::ifeffit("f1f2.energy = range($data{f1f2_emin},$data{f1f2_emax},$data{f1f2_egrid})\n"); Ifeffit::ifeffit("f1f2(energy=f1f2.energy, z=$z, width=$w)\n"); my $plot = ($data{f1f2_plot} eq 'new') ? "newplot" : "plot"; if ($data{f1f2_function} eq 'f1') { my $key = "$_[0] f1"; Ifeffit::ifeffit("$plot(f1f2.energy, f1f2.f1, xmin=$data{f1f2_emin}, xmax=$data{f1f2_emax}, xlabel=\"Energy (eV)\", ylabel=f1, key=\"$key\")\n"); Ifeffit::ifeffit("plot(title=\"Complex scattering factors\")\n"); } elsif ($data{f1f2_function} eq 'f2') { my $key = "$_[0] f2"; Ifeffit::ifeffit("$plot(f1f2.energy, f1f2.f2, xmin=$data{f1f2_emin}, xmax=$data{f1f2_emax}, xlabel=\"Energy (eV)\", ylabel=f2, key=\"$key\")\n"); Ifeffit::ifeffit("plot(title=\"Complex scattering factors\")\n"); } else { my $key = "$_[0] f1"; Ifeffit::ifeffit("$plot(f1f2.energy, f1f2.f1, xmin=$data{f1f2_emin}, xmax=$data{f1f2_emax}, xlabel=\"Energy (eV)\", ylabel=\"f1 and f2\", key=\"$key\")\n"); $key = "$_[0] f2"; Ifeffit::ifeffit( "plot(f1f2.energy, f1f2.f2, xmin=$data{f1f2_emin}, xmax=$data{f1f2_emax}, xlabel=\"Energy (eV)\", ylabel=\"f1 and f2\", key=\"$key\")\n"); Ifeffit::ifeffit("plot(title=\"Complex scattering factors\")\n"); }; my $sym = get_symbol($z); $data{f1f2_save} -> configure(-text=>"Save data for $sym", -command=>[\&save_f1f2, $sym, $data{f1f2_function}, $data{f1f2_emin}, $data{f1f2_emax}, $data{f1f2_egrid}], -state=>'normal'); }; sub save_f1f2 { my ($sym, $which, $emin, $emax, $egrid) = @_; my $types = [['Scattering factor files', '*.f1f2'], ['All Files', '*'],]; my $file = $top -> getSaveFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>lc($sym).".f1f2", -initialdir=>$save_dir, -title => "Hephaestus: Save f1f2 data"); return unless ($file); $save_dir = dirname($file); my $command; my $ifeffit_version = (split(" ", Ifeffit::get_string("\$&build")))[0]; Ifeffit::put_string("f1f2_title1","Hephaestus $VERSION, Ifeffit $ifeffit_version"); if ($which eq 'f1') { Ifeffit::put_string("f1f2_title2","f1 data for $sym"); $command = "write_data(file=$file, \$f1f2_title*, f1f2.energy, f1f2.f1)"; } elsif ($which eq 'f2') { Ifeffit::put_string("f1f2_title2","f2 data for $sym"); $command = "write_data(file=$file, \$f1f2_title*, f1f2.energy, f1f2.f2)"; } else { Ifeffit::put_string("f1f2_title2","f1 and f2 data for $sym"); $command = "write_data(file=$file, \$f1f2_title*, f1f2.energy, f1f2.f1, f1f2.f2)"; }; Ifeffit::put_string("f1f2_title3","computed between $emin and $emax on a $egrid eV grid"); Ifeffit::ifeffit($command); }; horae-071~svn536/hephaestus_parts/absorption.pl0000644000175000017500000004075210731765624020762 0ustar segresegre#! /usr/bin/perl -w ## =========================================================================== ## This is the absorption portion of hephaestus sub absorption { $periodic_table -> pack(-side=>'top', -padx=>4, -pady=>4, -fill=>'x') if $current !~ /$uses_periodic_regex/; switch({page=>"absorption", text=>'Periodic Table of Absorption Data'}); $data{pt_resource} -> grid(-column=>3, -columnspan=>7, -row=>0, -rowspan=>3, , -sticky=>'w'); }; sub setup_absorption { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); ## energy and thickness entry widgets ## $data{abs_energy_label} = $frame -> Label(-text=>'Energy', @label_args) ## -> grid(-column=>0, -row=>4, -sticky=>'w'); ## my $entry = $frame -> Entry(-width=>9, -textvariable=>\$data{abs_energy}, ## -validate=>'key', -validatecommand=>\&set_variable) ## -> grid(-column=>1, -row=>4, -sticky=>'ew'); ## $data{abs_units_label} = $frame -> Label(-text=>"eV", @label_args) ## -> grid(-column=>2, -row=>4, -sticky=>'w'); ## ## my $label = $frame -> Label(-text=>'Thickness', @label_args) ## -> grid(-column=>0, -row=>5, -sticky=>'w'); ## $entry = $frame -> Entry(-width=>9, -textvariable=>\$data{abs_thickness}, ## -validate=>'key', -validatecommand=>\&set_variable) ## -> grid(-column=>1, -row=>5, -sticky=>'ew'); ## $label = $frame -> Label(-text=>'µm', @label_args) ## -> grid(-column=>2, -row=>5, -sticky=>'w'); ## my $r = -1; foreach my $l ('Name', 'Number', 'Weight', 'Density',) { ## 'Absorption Length', 'Transmitted Fraction') { ##$r=5 if ($l eq 'Absorption Length'); my $label = $frame -> Label(-text=>$l, @label_args) -> grid(-column=>0, -row=>++$r, -sticky=>'w', -padx=>2); my $entry = $frame -> Label(-relief=>'flat', -textvariable=>\$data{"abs_$l"}, -width=>12, -anchor=>'w', -font=>$config{fonts}{small}, @answer_args) -> grid(-column=>1, -row=>$r, -sticky=>'e', -padx=>2); }; my $label = $frame -> Label(-text=>'Filter', @label_args) -> grid(-column=>0, -row=>++$r, -sticky=>'w'); $data{abs_entry} = $frame -> Entry(-width=>3, -textvariable=>\$data{abs_filter},) -> grid(-column=>1, -row=>$r, -sticky=>'w'); $data{abs_plot} = $frame -> Button(-text => 'Plot filter', -width => 20, @button_args, -command => \&plot_filter, -state => 'disabled') -> grid(-column=>0, -columnspan=>2, -row=>++$r, -sticky=>'ew'); ## Table of Edge energies my $edges = $frame -> Scrolled("HList", -columns => 2, -header => 1, -scrollbars => 'oe', -background => $bgcolor, -selectmode => 'single', #-selectbackground => $bgcolor, -highlightcolor => $bgcolor, -width => 15, -relief => 'ridge', -browsecmd => \&highlight_lines, ) -> grid(-column=>4, -row=>0, -rowspan=>9, -padx=>3); my @header_style_params = ('text', -font=>$config{fonts}{smbold}, -anchor=>'center', -foreground=>'blue4'); my @label_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'center', -foreground=>'blue4'); my $header_style = $edges -> ItemStyle(@header_style_params); my $label_style = $edges -> ItemStyle(@label_style_params); $edges -> headerCreate(0, -text => "Edge", -style => $header_style, -headerbackground => $bgcolor, -borderwidth => 1); $edges -> headerCreate(1, -text => "Energy", -style => $header_style, -headerbackground => $bgcolor, -borderwidth => 1,); $edges -> columnWidth(0, -char=>6); $edges -> columnWidth(1, -char=>8); $edges -> Subwidget("yscrollbar") -> configure(-background=>$bgcolor, ($is_windows) ? () : (-width=>8)); foreach my $e (qw(K L1 L2 L3 M1 M2 M3 M4 M5 N1 N2 N3 N4 N5 N6 N7 O1 O2 O3 O4 O5 P1 P2 P3)) { $edges -> add($e); $edges -> itemCreate($e, 0, -text=>$e, -style=>$label_style); $edges -> itemCreate($e, 1); }; $energies{edges} = $edges; ## Table of Line energies my $lines = $frame -> Scrolled("HList", -columns => 4, -header => 1, -scrollbars => 'oe', -background => $bgcolor, -selectmode => 'single', #-selectbackground => $bgcolor, -highlightcolor => $bgcolor, -width => 36, -relief => 'ridge', ) -> grid(-column=>5, -row=>0, -rowspan=>9, -padx=>3, -sticky=>'ew'); $header_style = $lines -> ItemStyle(@header_style_params); $label_style = $lines -> ItemStyle(@label_style_params); $lines -> headerCreate(0, -text => "Line", -style => $header_style, -headerbackground => $bgcolor, -borderwidth => 1); $lines -> headerCreate(1, -text => "Trans.", -style => $header_style, -headerbackground => $bgcolor, -borderwidth => 1); $lines -> headerCreate(2, -text => "Energy", -style => $header_style, -headerbackground => $bgcolor, -borderwidth => 1); $lines -> headerCreate(3, -text => "Prob.", -style => $header_style, -headerbackground => $bgcolor, -borderwidth => 1); $lines -> columnWidth(0, -char=>9); $lines -> columnWidth(1, -char=>10); $lines -> columnWidth(2, -char=>9); $lines -> columnWidth(3, -char=>7); $lines -> Subwidget("yscrollbar") -> configure(-background=>$bgcolor, ($is_windows) ? () : (-width=>8)); foreach my $e (@LINELIST) { $lines -> add($e); $lines -> itemCreate($e, 0, -text=>Xray::Absorption -> get_Siegbahn_full($e), -style=>$label_style); $lines -> itemCreate($e, 1, -text=>Xray::Absorption -> get_IUPAC($e), -style=>$label_style); $lines -> itemCreate($e, 2); $lines -> itemCreate($e, 3); }; $energies{lines} = $lines; my $hash; do { no warnings; $hash = $$Xray::Absorption::Elam::r_elam{energy_list}; }; my @k_list = (); foreach my $key (keys %$hash) { next unless exists $$hash{$key}->[2]; next unless (lc($$hash{$key}->[1]) eq 'k'); push @k_list, $$hash{$key}; }; ## and sort by increasing energy @k_list = sort {$a->[2] <=> $b->[2]} @k_list; $data{k_list} = \@k_list; $data{abs_linewidth} = 30; return $frame; }; sub get_foils_data { my $elem = $_[0]; my $in_resource = Xray::Absorption -> in_resource($elem); map {$probs{$_} = ''} keys(%probs); ## enable writing in the entry widgets #map {$_ -> configure(-state=>'normal')} @all_entries; $data{abs_Name} = get_name($elem); $data{abs_Number} = get_Z($elem); $data{abs_Symbol} = get_symbol($elem); my $z = $data{abs_Number}; $data{abs_Weight} = Xray::Absorption -> get_atomic_weight($elem); $data{abs_Weight} = ($data{abs_Weight}) ? $data{abs_Weight} . ' amu' : '' ; my $density = Xray::Absorption -> get_density($elem); $data{abs_Density} = ($density) ? $density . ' g/cm^3' : '' ; ## vanadium is the first element for which a reasonable filter works ##if ($data{abs_Number} < 23) { ## $data{abs_filter} = q{}; ## $data{abs_plot} -> configure(-state=>'disabled'); ##}; if ($config{general}{ifeffit}) { #and ($data{abs_Number} > 22)) { $data{abs_filter} = ($data{abs_Number} < 24) ? q{} : ($data{abs_Number} == 37) ? 35 ## Kr is a stupid filter material : ($data{abs_Number} < 39) ? $z - 1 ## Z-1 for V - Y : ($data{abs_Number} == 45) ? 44 ## Tc is a stupid filter material : ($data{abs_Number} == 56) ? 53 ## Xe is a stupid filter material : ($data{abs_Number} < 57) ? $z - 2 ## Z-2 for Zr - Ba : l_filter($elem); ## K filter for heavy elements $data{abs_filter} = get_symbol($data{abs_filter}); $data{abs_plot} -> configure(-state=>($data{abs_filter}) ? 'normal' : 'disabled'); $data{abs_entry} -> configure(-background=>$bgcolor); }; my @edges = (qw(K L1 L2 L3 M1 M2 M3 M4 M5 N1 N2 N3 N4 N5 N6 N7 O1 O2 O3 O4 O5 P1 P2 P3)); foreach my $e (@edges, @LINELIST) { $energies{$e} = Xray::Absorption -> get_energy($elem, $e); $energies{$e} ||= ''; unless ($e =~ /^(K|([LMNOP][1-7]))$/) { next unless $energies{$e}; if ($Xray::Absorption::resource eq 'elam') { $probs{$e} = sprintf "%6.4f", Xray::Absorption -> get_intensity($elem, $e); }; }; }; if (($z >= 22) and ($z <= 29)) { $energies{M4} = ''; $energies{M5} = ''; }; if ($z <= 17) { $energies{M1} = ''; $energies{M2} = ''; $energies{M3} = ''; }; if ($data{units} eq "Wavelengths") { foreach (keys(%energies)) { next if ($_ eq 'lines'); next if ($_ eq 'edges'); $energies{$_} = &e2l($energies{$_}); }; }; ## fill Edge and Line tables with these values my @label_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'center', -foreground=>'blue4'); my @data_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'e', -foreground=>'black'); my $data_style = $energies{edges} -> ItemStyle(@data_style_params); foreach my $e (@edges) { $energies{edges} -> itemConfigure($e, 1, -text=>$energies{$e}, -style=>$data_style); }; $energies{edges} -> selectionClear; $energies{edges} -> anchorClear; my $label_style = $energies{lines} -> ItemStyle(@label_style_params); $data_style = $energies{lines} -> ItemStyle(@data_style_params); foreach my $l (@LINELIST) { $energies{lines} -> itemConfigure($l, 0, -style=>$label_style); $energies{lines} -> itemConfigure($l, 1, -style=>$label_style); $energies{lines} -> itemConfigure($l, 2, -text=>$energies{$l}, -style=>$data_style); $energies{lines} -> itemConfigure($l, 3, -text=>$probs{$l}, -style=>$data_style); }; $energies{lines} -> selectionClear; $energies{lines} -> anchorClear; my $is_gas = ($elem =~ /\b(Ar|Cl|H|He|Kr|N|Ne|O|Rn|Xe)\b/); ## $data{'abs_Absorption Length'} = ''; ## $data{'abs_Transmitted Fraction'} = ''; ## my $bail = 0; ## if ($data{abs_energy} and $in_resource) { ## if ((lc($data{resource}) eq "henke") and ($data{abs_energy} > 30000)) { ## my $dialog = ## $top -> Dialog(-bitmap => 'info', ## -text => "The Henke tables only include data up to 30 keV.", ## -title => 'Hephaestus warning', ## -buttons => [qw/OK/], ## -default_button => 'OK') ## -> Show(); ## return; ## }; ## if (($data{abs_energy} < $data{abs_odd_value}) and ($data{units} eq "Energies")) { ## my $dialog = $top -> DialogBox(-title=>"Hephaestus warning!", ## -buttons=>['OK', 'Cancel'],); ## $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, ## "You have chosen a very low energy. Should I$/" . ## "try to calculate the absorption length?$/" . ## "(There might be no data at that energy!)",) ## -> pack(-side=>'left'); ## my $answer = $dialog -> Show; ## ($answer eq 'Cancel') and $bail = 1; ## } elsif (($data{abs_energy} > $data{abs_odd_value}) and ($data{units} eq "Wavelengths")) { ## my $dialog = $top -> DialogBox(-title=>"Hephaestus warning!", ## -buttons=>['OK', 'Cancel'],); ## $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, ## "You have chosen a very large wavelnegth. Should I$/" . ## "try to calculate the absorption length?$/" . ## "(There might be no data at that wavelength!)",) ## -> pack(-side=>'left'); ## my $answer = $dialog -> Show; ## ($answer eq 'Cancel') and $bail = 1; ## }; ## unless ($bail) { ## my $conv = Xray::Absorption -> get_conversion($elem); ## ($data{units} eq "Wavelengths") and $data{abs_energy} = &e2l($data{abs_energy}); ## my $barns = Xray::Absorption -> cross_section($elem, $data{abs_energy}, $data{xsec}); ## ($data{units} eq "Wavelengths") and $data{abs_energy} = &e2l($data{abs_energy}); ## my $factor = ($is_gas) ? 1 : 10000; ## my $abslen = ($conv and $barns and $density) ? ## $factor/($barns*$density/$conv) : 0; ## $data{'abs_Absorption Length'} = ''; ## if ($abslen) { ## $data{'abs_Absorption Length'} = sprintf "%8.2f", $abslen; ## $data{'abs_Absorption Length'} .= ($is_gas) ? ' cm' : ' µm'; ## $data{'abs_Absorption Length'} =~ s/^\s+//; ## }; ## ## $data{'abs_Transmitted Fraction'} = ''; ## ##print join(" ", $conv, $barns, $density, $thickness, $abslen, $is_gas, $/); ## if ($data{abs_thickness} and $abslen) { ## my $factor = $data{abs_thickness} / $abslen; ## $data{'abs_Transmitted Fraction'} = sprintf ("%6.4g", exp(-1 * $factor)); ## }; ## }; ## }; ## and disable writing in the entry widgets once again #map {$_ -> configure(-state=>'disabled')} @all_entries; ## set items on formulas and data utilities return if ($current eq "data"); get_chemical_data($elem); return 0; }; sub l_filter { my $elem = $_[0]; return q{} if (get_Z($elem) > 98); my $en = Xray::Absorption -> get_energy($elem, 'la1') + 3*$data{abs_linewidth}; my $filter = q{}; foreach (@{$data{k_list}}) { $filter = $_->[0]; last if ($_->[2] >= $en); }; my $result = get_Z($filter); ++$result if ($result == 36); return $result; }; sub plot_filter { my $znum = get_Z($data{abs_filter}); if (not $znum) { $data{abs_entry} -> configure(-background=>'indianred1'); return; }; $data{abs_entry} -> configure(-background=>$bgcolor); my $e = ($data{abs_Number} < 57) ? "K" : "L3"; my $l1 = ($data{abs_Number} < 57) ? "Ka1" : "Lb2"; my $l2 = ($data{abs_Number} < 57) ? "Ka2" : "La1"; my $l3 = ($data{abs_Number} < 57) ? q{} : "La2"; my $l1key = ($data{abs_Number} < 57) ? "K \\ga1" : "L \\gb2"; my $l2key = ($data{abs_Number} < 57) ? "K \\ga2" : "L \\ga1"; my $l3key = ($data{abs_Number} < 57) ? q{} : "L \\ga2"; my ($edge_energy, $e1, $e2) = (Xray::Absorption -> get_energy($data{abs_Number}, $e), Xray::Absorption -> get_energy($data{abs_Number}, $l1), Xray::Absorption -> get_energy($data{abs_Number}, $l2)); my ($h1, $h2) = (Xray::Absorption -> get_intensity($data{abs_Number}, $l1), Xray::Absorption -> get_intensity($data{abs_Number}, $l2)); my ($e3, $h3) = (0, 0); ($e3 = Xray::Absorption -> get_energy($data{abs_Number}, $l3)) if $l3; ($h3 = Xray::Absorption -> get_intensity($data{abs_Number}, $l3)) if $l3; my $third = q{}; if ($l3) { $third = "set line.3 = $h3*300*gauss(f1f2.energy, $e3, $data{abs_linewidth})\n"; $third .= "plot(f1f2.energy, line.3, key='$data{abs_Symbol} $l3key')\n"; }; my ($emin, $emax, $z) = ($e2-400, $edge_energy+300, $znum); my $commands = " f1f2.energy = range($emin, $emax, 10) f1f2(energy=f1f2.energy, z=$z, width=-2) newplot(f1f2.energy, f1f2.f2, key='$data{abs_filter} filter', title='Filter plot', xlabel='Energy (eV)', ylabel='filter and lines', key_x=0.15) set line.1 = $h1*300*gauss(f1f2.energy, $e1, $data{abs_linewidth}) set line.2 = $h2*300*gauss(f1f2.energy, $e2, $data{abs_linewidth}) plot(f1f2.energy, line.1, key='$data{abs_Symbol} $l1key') plot(f1f2.energy, line.2, key='$data{abs_Symbol} $l2key') $third set top = ceil(f1f2.f2)*1.2 plot_arrow(x1=$edge_energy, y1=0, x2=$edge_energy, y2=top, no_head=1) plot_text(x=$edge_energy+10, y=1, text=' $data{abs_Symbol} $e edge') "; Ifeffit::ifeffit($commands); }; sub highlight_lines { my ($edge, $position) = @_; clear_lines_styles(); my @label_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'center', -foreground=>'blue4', -background=>$acolor); my @data_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'e', -foreground=>'black', -background=>$acolor); my $label_style = $energies{lines} -> ItemStyle(@label_style_params); my $data_style = $energies{lines} -> ItemStyle(@data_style_params); foreach my $e (@LINELIST) { my $iupac = Xray::Absorption->get_IUPAC($e); my $is_m45 = ( ($edge =~ m{M[45]}) and ($e eq 'Mz') ); next if ((not $is_m45) and ($iupac !~ m{$edge\-})); map {$energies{lines} -> itemConfigure($e, $_, -style=>$label_style) } (0, 1); map {$energies{lines} -> itemConfigure($e, $_, -style=>$data_style) } (2, 3); } }; sub clear_lines_styles { my ($lines) = @_; my @label_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'center', -foreground=>'blue4', -background=>$bgcolor); my @data_style_params = ('text', -font=>$config{fonts}{small}, -anchor=>'e', -foreground=>'black', -background=>$bgcolor); my $label_style = $energies{lines} -> ItemStyle(@label_style_params); my $data_style = $energies{lines} -> ItemStyle(@data_style_params); foreach my $e (@LINELIST) { map {$energies{lines} -> itemConfigure($e, $_, -style=>$label_style) } (0, 1); map {$energies{lines} -> itemConfigure($e, $_, -style=>$data_style) } (2, 3); }; }; horae-071~svn536/hephaestus_parts/find.pl0000644000175000017500000001011010703525665017501 0ustar segresegre## -*- cperl -*- ## =========================================================================== ## This is the find energies portion of hephaestus sub find { $periodic_table -> packForget() if $current =~ /$uses_periodic_regex/; switch({page=>"find", text=>'Ordered List of Absorption Energies'}); }; sub setup_find { my $frame = $_[0] -> Frame(-borderwidth=>2, -relief=>'flat'); $data{find_min} = 100; $data{find_energy} ||= 9000; $data{find_harmonic} ||= 1; ## snarf (quietly!) the list of energies from the list used for the ## next_energy function in Xray::Absoprtion::Elam my $hash; do { no warnings; $hash = $$Xray::Absorption::Elam::r_elam{energy_list}; }; my @find_list = (); foreach my $key (keys %$hash) { next unless exists $$hash{$key}->[2]; push @find_list, $$hash{$key}; }; ## and sort by increasing energy @find_list = sort {$a->[2] <=> $b->[2]} @find_list; $data{find_list} = \@find_list; ## a list of all edges and energies my $lf = $frame -> LabFrame(-label=>"All edges ($data{find_min} eV - 135 keV)", -labelside=>'acrosstop',@label_args) -> pack(-fill=>'both', -side=>'left', -padx=>10, -pady=>1); my $lb = $lf -> Scrolled("Listbox", -scrollbars=>'e', -selectmode=>'single', -font =>$config{fonts}{fixed}) -> pack(-fill=>'both', -expand=>1, -side=>'left'); BindMouseWheel($lb); $data{find_lb} = $lb; foreach (@find_list) { next if ($_->[2] < $data{find_min}); $lb -> insert('end', sprintf("%-2s %-2s....%8.1f ", ucfirst($_->[0]), ucfirst($_->[1]), $_->[2])); }; ## the interactive part $lf = $frame -> LabFrame(-label=>'Target energy', -labelside=>'acrosstop', @label_args) -> pack(-fill=>'x', -expand=>1, -side=>'right', -pady=>1, -padx=>10); my $fr = $lf -> Frame() -> pack(-side=>'top', -pady=>3, -anchor=>'c'); my $entry = $fr -> Entry(-width=>8, -textvariable=>\$data{find_energy}, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>\&set_variable) -> pack(-side=>'left', -pady=>4); $fr -> Label(-text=>'eV', @label_args) -> pack(-side=>'right'); $fr = $lf -> Frame() -> pack(-side=>'top', -pady=>3, -anchor=>'c'); $fr -> Label(-text=>'Harmonic: ', @label_args) -> pack(-side=>'left'); $fr -> Radiobutton(-text=>"Fundamental", -variable=>\$data{find_harmonic}, -font=>$config{fonts}{smbold}, -value=>1, -command => \&find_energy) -> pack(-side=>'left'); $fr -> Radiobutton(-text=>"2nd", -variable=>\$data{find_harmonic}, -font=>$config{fonts}{smbold}, -value=>2, -command => \&find_energy) -> pack(-side=>'left'); $fr -> Radiobutton(-text=>"3rd", -variable=>\$data{find_harmonic}, -font=>$config{fonts}{smbold}, -value=>3, -command => \&find_energy) -> pack(-side=>'left'); ## $fr -> Radiobutton(-text=>"4th", -variable=>\$data{find_harmonic}, ## -value=>4, -command => \&find_energy) ## -> pack(-side=>'left'); ## $fr -> Radiobutton(-text=>"5th", -variable=>\$data{find_harmonic}, ## -value=>5, -command => \&find_energy) ## -> pack(-side=>'left'); my $button = $lf -> Button(-width=>8, -text=>"Find it!", @button_args, -command => \&find_energy) -> pack(-side=>'bottom', -pady=>3, -fill=>'x', -expand=>1); $entry -> bind(""=>sub{$button->invoke}); ## initialize &find_energy; return $frame; }; sub find_energy { ## deal with the harmonic setting my $energy = $data{find_energy} * $data{find_harmonic}; ## deal with energies below the low energy cutoff if ($energy <= $data{find_min}) { $data{find_lb} -> see(0); $data{find_lb} -> selectionClear(0, 'end'); $data{find_lb} -> selectionSet(0); return; }; ## find the energy just above the specified energy my $count = -2; foreach (@{$data{find_list}}) { next if ($_->[2] < $data{find_min}); my $en = $_->[2]; ++$count; last if ($en >= $energy); }; ## display the edge just below the specified energy $data{find_lb} -> see($count); $data{find_lb} -> selectionClear(0, 'end'); $data{find_lb} -> selectionSet($count); }; horae-071~svn536/hephaestus_parts/head.pl0000644000175000017500000007104611041453510017462 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Hephaestus: a souped-up periodic table for the absorption ## spectroscopist ## ## Hephaestus is copyright (c) 2004-2008 Bruce Ravel ## bravel@bnl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2007 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Hephaestus can always be found at ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of Argonne National Laboratory, The ## Naval Research Laboratory, The University of Chicago, ## University of Washington, or the authors appear in advertising ## or endorsement of works derived from this software without ## specific prior written permission from all parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ## In his workshop he has handmaidens he has forged out of gold who ## can move and who help him in his work. ... With Athena, he [is] ## important in the life of the city. The two [are] the patrons of ## handicrafts, the arts which along with agriculture are the support ## of civilization. ## ## Mythology, Edith Hamilton ###################################################################### ## BEGIN { ## ## make sure the pgplot environment is sane... ## ## these defaults assume that the pgplot rpm was installed ## $ENV{PGPLOT_DIR} ||= '/usr/local/share/pgplot'; ## $ENV{PGPLOT_DEV} ||= '/XSERVE'; ## }; use warnings; use strict; use File::Spec; use File::Basename; use File::Path; use Tk; ## need to make PAR happy.... use Tk::widgets qw(Wm Frame DialogBox Checkbutton Entry Label Photo LabFrame Scrollbar Pod Pod/Text Pod/Search Pod/Tree Menu More ROText Optionmenu Dialog BrowseEntry Splashscreen LabEntry DialogBox Pane NumEntry NumEntryPlain FireButton); use Tk::Pane; use Tk::Photo; use Tk::Pod; use Config::IniFiles; use Chemistry::Elements qw(get_name get_Z get_symbol); use Chemistry::Formula qw(parse_formula formula_data); use Xray::Absorption; ##use Ifeffit::Tools; use Ifeffit::FindFile; use Tie::IxHash; use Storable; use Math::Spline; use Math::Derivative; use constant PI => 4 * atan2 1, 1; use constant HBARC => 1973.27053324; use constant EPSILON => 0.00001; use Cwd; use File::Basename; my $save_dir = Cwd::cwd || dirname($0) || $ENV{IFEFFIT_DIR}; use vars qw($VERSION @LINELIST); $VERSION = '0.18'; @LINELIST = qw(Ka1 Ka2 Ka3 Kb1 Kb2 Kb3 Kb4 Kb5 La1 La2 Lb1 Lb2 Lb3 Lb4 Lb5 Lb6 Lg1 Lg2 Lg3 Lg6 Ll Ln Ma Mb Mg Mz); my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); ## my $is_darwin = (lc($^O) eq 'darwin'); ## this regex matches the utilities that use the periodic table my $uses_periodic_regex = '(?:absorption|data|f1f2)'; ## Initialization files my $horae_dir = Ifeffit::FindFile->find("other", "horae"); (-d $horae_dir) or mkpath($horae_dir); ## system-wide rc file (but check to see that it exists... my $system_rcfile = Ifeffit::FindFile->find("hephaestus", "rc_system"); my %system_config; tie %system_config, 'Config::IniFiles', (-file=>$system_rcfile) if -e $system_rcfile; my $system_config_ref = tied %system_config; ## if the user does not have a personal rc file, create one my $personal_rcfile = Ifeffit::FindFile->find("hephaestus", "rc_personal"); if (! -e $personal_rcfile) { open I, ">".$personal_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; }; my %config; tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$system_config_ref); #my $config_ref = tied %config; ## sanity check the config file and transfer the values into the %data hash my %data; verify_config(tied %config); if ($config{general}{ifeffit}) { require Ifeffit; import Ifeffit; }; my $current = ""; ## absorption data my %energies = (); my %probs = (); ## chemical data my %kalzium; my %userformulas; ## formula data my (%formula, %density); &formula_data(\%formula, \%density); my $bgcolor = '#cdc7ba'; my $hephaestus_lib = Ifeffit::FindFile->find("hephaestus", "hephaestus"); my $aug_lib = Ifeffit::FindFile->find("athena", "augpod"); my $horae_lib = Ifeffit::FindFile->find("hephaestus", "horae"); Tk::Pod->Dir($aug_lib); mkdir $horae_lib unless ($is_windows or (-e $horae_lib)); if ((not -e Ifeffit::FindFile->find("hephaestus", "data")) and (-w $horae_lib)) { open I, ">".Ifeffit::FindFile->find("hephaestus", "data"); print I "[data]\n^^^^=1\n"; close I; }; if (-e Ifeffit::FindFile->find("hephaestus", "data")) { tie %userformulas, 'Config::IniFiles', (-file=>Ifeffit::FindFile->find("hephaestus", "data")); # if (-e File::Spec->catfile($horae_lib, 'hephaestus.data')); foreach my $k (keys %{$userformulas{data}}) { next if ($k eq '^^^^'); if ($userformulas{data}->{$k} eq "^^remove^^") { delete $formula{$k}; delete $density{$k}; } else { my ($s, $d) = split(/\|/, $userformulas{data}->{$k}); $formula{$k} = $s; $density{$k} = $d; }; }; }; my $top = MainWindow->new(-class=>'horae'); $top -> withdraw; $top -> optionAdd('*font', $config{fonts}{small}); my ($r, $g, $bl) = $top -> rgb($bgcolor); my $acolor = sprintf("#%4.4x%4.4x%4.4x", int($r*1.10), int($g*1.10), int($bl*1.10)); ($acolor = "#c000c000c000") if ($acolor eq "#ffffffffffff"); my $splash = $top->Splashscreen(); $splash -> Label(-image => $top -> Photo(-file => File::Spec->catfile($hephaestus_lib, "vulcan.gif")), -background => 'white') -> pack(qw/-fill both -expand 1 -side left/); $splash -> Label(-text => " Hephaestus $VERSION\nis starting ...", -background => 'white', -font => $config{fonts}{largebold},) -> pack(qw/-fill both -expand 1 -side right/); $splash -> Splash; $top -> update; $top -> setPalette(foreground => 'black', background => $bgcolor, highlightColor => 'DarkSlateBlue', -font => $config{fonts}{smbold}, ); #my $iconbitmap = File::Spec->catfile($hephaestus_lib, "hephaestus_icon.xbm"); #$top -> iconbitmap('@'.$iconbitmap); my $iconimage = $top -> Photo(-file => File::Spec->catfile($hephaestus_lib, "vulcan.gif")); $top -> iconimage($iconimage); $top -> bind('' => sub{exit}); $top -> bind('' => \&help); $top -> configure(-menu=> my $menubar = $top->Menu(-relief=>'ridge', -font=>$config{fonts}{smbold})); ## common widget arguments my $l_text = $config{fonts}{smbold}; my $b_text = $config{fonts}{smbold}; my @label_args = (-foreground => 'blue4', -font => $l_text); my @button_args = (-foreground => 'seashell', -background => 'darkslateblue', -activeforeground => 'seashell', -activebackground => 'slateblue', -font => $b_text), my @answer_args = (-foreground=>'black', -background=>$bgcolor, ); my $buttonbox = $top -> Frame(-background=>'white', -width=>128, -relief=>'flat', -borderwidth=>2) -> pack(-side=>'left', -padx=>8, -pady=>8, -fill=>'y', -ipady=>0); use vars qw($main); $main = $top -> Frame(-background=>$bgcolor) -> pack(-side=>'right', -expand=>1, -fill=>'both'); use vars qw($title); $title = $main -> Label(-foreground=>'#49007a', #-background=>'white', -font=>$config{fonts}{medbold}, -relief=>'ridge') -> pack(-fill=>'x', -pady=>8, -padx=>4); my @colors = ('white', '#cac4ff'); my @frame_props = (-height=>40, -relief=>'flat', -borderwidth=>2), my @frame_pack = (-side=>'top', -padx=>1, -pady=>0, -fill=>'x', -anchor=>'n'); my @button_pack = (-side=>'left', -padx=>0, -pady=>2); =for Explain: IxHash allows this to be the master array for the layout of the application. The order specified here will be the order for an loop over the keys. Very handy. To add a new utility, just put it in the right position in this hash. Forgetting to add to the label hash should not cause the app to go klunk, but it will make for a confusing button bar. The functions associated with the utility should be named according to the hash key, as should the image used in the button bar. Thus "formulas" has a sub called formulas and an image called formulas.gif. =cut tie my %frames, "Tie::IxHash"; my $count = -1; %frames = (absorption => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), formulas => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), data => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), ion => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), trans => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), find => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), line => $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack), ); =for Explain: This: $colors[++$count%2] runs a risk of being just too cute. Its intent is to toggle between the two colors each time a %frame entry is created. The reason I want to toggle algorithmically is so that the color of the document button comes out right regardless of whether the f1f2 utility is displayed. It'll also be easier to add new utilities in the future. $count%2 return 0 for even numbers and 1 for odd numbers. =cut my %label = (absorption => 'Absorption', formulas => "Formulas", data => "Data", ion => "Ion Chamber", trans => "Transitions", find => "Edge Finder", line => "Line Finder", ); if ($config{general}{ifeffit}) { $frames{f1f2} = $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack); $label{f1f2} = "f' & f\""; }; $frames{help} = $buttonbox -> Frame(-background=>$colors[++$count%2], @frame_props) -> pack(@frame_pack); $label{help} = "Document"; $buttonbox -> Frame(-background=>$colors[0], -height=>0) -> pack(-side=>"bottom", -fill=>'y', -anchor=>'s', -expand=>1); ## load up the button bar my (%buttons, %text, %callbacks, @menuitems); my ($i, $c) = (1, ""); foreach my $k (keys %frames) { ## fallback, in case one forgets to fill the %label hash $label{$k} ||= ucfirst(lc($k)); ## fill in the frames $buttons{$k} = $frames{$k} -> Label(-image => $frames{$k}->Photo(-file => File::Spec->catfile($hephaestus_lib, "$k.gif")), -background => $frames{$k}->cget("-background"), ) -> pack(@button_pack); $text{$k} = $frames{$k} -> Label(-text => sprintf("%-11s",$label{$k}), -height => 2, -background => $frames{$k}->cget("-background"), @label_args, ) -> pack(@button_pack); ## turn these into image-text "buttons" eval "\$callbacks{$k} = \\\&$k"; $buttons{$k} -> bind('',$callbacks{$k}); $text{$k} -> bind('',$callbacks{$k}); $buttons{$k} -> bind('',$callbacks{$k}); $text{$k} -> bind('',$callbacks{$k}); if ($label{$k} ne 'Document') { ## bind Ctl-number sequences, but not to doc, which is C-0 ## use C-a, C-b, etc should the number of utilities exceeds 9 ## also build File menu items if ($i<10) { eval "\$top -> bind('' => \\\&$k)"; eval "push \@menuitems, [ command => \$label{$k}, -accelerator => \"Ctrl-\$i\", -command => \\\&$k]"; } else { $c = chr(87+$i); eval "\$top -> bind('' => \\\&$k)"; eval "push \@menuitems, [ command => \$label{$k}, -accelerator => \"Ctrl-\$c\", -command => \\\&$k]"; }; ++$i; }; }; =for Explain: so, you see, we are turning these label pairs into buttons because perl/Tk buttons can have text or an image, but not both. this is sort of the functional equivalent to an image-text button but without the additional bindings (activation, relief change, release event, and input focus) =cut my $file_menu = $menubar -> cascade(-label => '~File', -font => $config{fonts}{smbold}, -menuitems =>[@menuitems, "-", [ command =>'~Quit', -accelerator =>'Ctrl-q', -command => sub{exit}] ] ); my $units_menu = $menubar -> cascade(-label => '~Units', -menuitems => [ [ radiobutton =>'Energies', -value =>'Energies', -variable =>\$data{units}, -command =>\&swap_energy_units], [ radiobutton =>'Wavelengths', -value =>'Wavelengths', -variable =>\$data{units}, -command =>\&swap_energy_units], ] ); my $resource_menu = $menubar -> cascade(-label => '~Resource', -menuitems => [ [radiobutton => 'Elam', -variable => \$data{resource}, -command => sub{Xray::Absorption -> load("elam"); set_xsec("elam"); &set_pt_explain; }], [radiobutton => 'McMaster', -variable => \$data{resource}, -command => sub{Xray::Absorption -> load("mcmaster"); set_xsec("mcmaster"); &set_pt_explain; }], [radiobutton => 'Henke', -variable => \$data{resource}, -command => sub{Xray::Absorption -> load("henke"); set_xsec("henke"); &set_pt_explain; }], [radiobutton => 'Chantler', -variable => \$data{resource}, -command => sub{Xray::Absorption -> load("chantler"); set_xsec("chantler"); &set_pt_explain; }], [radiobutton => 'Cromer-Liberman', -variable => \$data{resource}, -state => ($config{general}{ifeffit}) ? 'normal' : 'disabled', -command => sub{Xray::Absorption -> load("cl"); set_xsec("cl"); &set_pt_explain; }], [radiobutton => 'Shaltout', -variable => \$data{resource}, -command => sub{Xray::Absorption -> load("shaltout"); set_xsec("shaltout"); &set_pt_explain; }], ] ); my $xsec_menu = $menubar -> cascade(-label => '~Xsection', -menuitems => [ [radiobutton => 'Total', -variable => \$data{cross_section}, -command => sub{$data{xsec} = 'full'; &set_pt_explain;} ], [radiobutton => 'Photoelectric', -variable => \$data{cross_section}, -command => sub{$data{xsec} = 'photo'; &set_pt_explain;} ], [radiobutton => 'Coherent', -variable => \$data{cross_section}, -command => sub{$data{xsec} = 'coherent'; &set_pt_explain;} ], [radiobutton => 'Incoherent', -variable => \$data{cross_section}, -command => sub{$data{xsec} = 'incoherent'; &set_pt_explain;} ] ] ); my $About_text = "Hephaestus Version $VERSION. A souped-up periodic table for the X-ray absorption spectroscopist. You are using Perl $] and Perl/Tk $Tk::VERSION copyright © 2004-2008 Bruce Ravel http://cars9.uchicago.edu/~ravel/software/ bravel\@anl.gov"; my $help_menu = $menubar -> cascade(-label => '~Help', -menuitems => [[ command=>'~Document', -accelerator=>'Ctrl-0', -command=> \&help], [ command=>'~About', -command=> sub{$top->Dialog(-title => "About Hephaestus", -text => $About_text, -font => $config{fonts}{small}, -buttons => ["OK"], -bitmap => "info") -> Show; }], ] ); ## set up the various frames needed by the utilities use vars qw($periodic_table %bottom); $periodic_table = periodic_table($main); $top -> packPropagate(1); foreach my $k (keys %frames) { eval "\$bottom{$k} = setup_$k(\$main)"; }; ## $bottom{help} = $main->PodText(-file => ($is_windows) ? "hephaestus.pod" : $0, ## -scrollbars=>'ose'); ##$bottom{help} -> zoom_in; ##$bottom{help} -> zoom_in; ## display the absorption utility at startup, but make sure the window ## is big enough for both the transition chart and the periodic table &trans; $top -> update; my @geom = ($top->width, $top->height); &ion; $top -> update; if (not $is_windows) { ($geom[0] = $top->width) if ($geom[0] < $top->width); ($geom[1] = $top->height) if ($geom[1] < $top->height); &ion; $top -> update; ($geom[0] = $top->width) if ($geom[0] < $top->width); ($geom[1] = $top->height) if ($geom[1] < $top->height); &absorption; $top -> update; ($geom[0] = $top->width) if ($geom[0] < $top->width); ($geom[1] = $top->height) if ($geom[1] < $top->height); }; $top -> geometry(join("x", @geom)) unless $is_windows; $top -> update; $top -> packPropagate(0); STARTUP: { &absorption, last STARTUP if (lc($config{general}{startup}) eq 'absorption'); &formulas, last STARTUP if (lc($config{general}{startup}) eq 'formulas'); &data, last STARTUP if (lc($config{general}{startup}) eq 'data'); &ion, last STARTUP if (lc($config{general}{startup}) eq 'ion'); &trans, last STARTUP if (lc($config{general}{startup}) eq 'trans'); &find, last STARTUP if (lc($config{general}{startup}) eq 'find'); &line, last STARTUP if (lc($config{general}{startup}) eq 'line'); &f1f2, last STARTUP if ((lc($config{general}{startup}) eq 'f1f2') and ($config{general}{ifeffit})); &absorption; }; $top -> title('Hephaestus'); $top -> iconname('Hephaestus'); $top -> update; $splash -> Destroy; #$top -> resizable(0,0); $top -> deiconify; $top -> raise; MainLoop(); =for Explain: this is a dispatcher for a click on the periodic table. what happens depends on which utility is showing =cut sub multiplexer { SWITCH: { get_foils_data($_[0]), last SWITCH if ($current eq 'absorption'); get_chemical_data($_[0]), last SWITCH if ($current eq 'data'); get_f1f2_data($_[0]), last SWITCH if ($current eq 'f1f2'); warn "Yikes! Hephaestus' multiplexer failed to catch a periodic table click event: $_[0] ($current)\n"; }; }; =for Explain: build the periodic table and return the frame which contains it =cut sub periodic_table { my $table = $_[0] -> Frame(-borderwidth=>2, -relief=>'ridge'); my $frame = $table -> Frame() -> pack(-side=>'top', -fill=>'x', -padx=>2, -pady=>2); my $trans = $table -> Frame() -> pack(-side=>'bottom', -padx=>2, -pady=>2); # columns: 0 -- 17 rows: 0 -- 8 # [ symbol, row, column, phase] my @elements = (['H', 0, 0, 'g'], ['He', 0, 17, 'g'], ['Li', 1, 0, 'm'], ['Be', 1, 1, 'm'], ['B', 1, 12, 's'], ['C', 1, 13, 'n'], ['N', 1, 14, 'n'], ['O', 1, 15, 'n'], ['F', 1, 16, 'n'], ['Ne', 1, 17, 'g'], ['Na', 2, 0, 'm'], ['Mg', 2, 1, 'm'], ['Al', 2, 12, 'm'], ['Si', 2, 13, 's'], ['P', 2, 14, 'n'], ['S', 2, 15, 'n'], ['Cl', 2, 16, 'n'], ['Ar', 2, 17, 'g'], ['K', 3, 0, 'm'], ['Ca', 3, 1, 'm'], ['Sc', 3, 2, 'm'], ['Ti', 3, 3, 'm'], ['V', 3, 4, 'm'], ['Cr', 3, 5, 'm'], ['Mn', 3, 6, 'm'], ['Fe', 3, 7, 'm'], ['Co', 3, 8, 'm'], ['Ni', 3, 9, 'm'], ['Cu', 3, 10, 'm'], ['Zn', 3, 11, 'm'], ['Ga', 3, 12, 'm'], ['Ge', 3, 13, 's'], ['As', 3, 14, 's'], ['Se', 3, 15, 'n'], ['Br', 3, 16, 'n'], ['Kr', 3, 17, 'g'], ['Rb', 4, 0, 'm'], ['Sr', 4, 1, 'm'], ['Y', 4, 2, 'm'], ['Zr', 4, 3, 'm'], ['Nb', 4, 4, 'm'], ['Mo', 4, 5, 'm'], ['Tc', 4, 6, 'm'], ['Ru', 4, 7, 'm'], ['Rh', 4, 8, 'm'], ['Pd', 4, 9, 'm'], ['Ag', 4, 10, 'm'], ['Cd', 4, 11, 'm'], ['In', 4, 12, 'm'], ['Sn', 4, 13, 'm'], ['Sb', 4, 14, 's'], ['Te', 4, 15, 's'], ['I', 4, 16, 'n'], ['Xe', 4, 17, 'g'], ['Cs', 5, 0, 'm'], ['Ba', 5, 1, 'm'], ['La', 5, 2, 'm'], ['Ce', 7, 4, 'm'], ['Pr', 7, 5, 'm'], ['Nd', 7, 6, 'm'], ['Pm', 7, 7, 'm'], ['Sm', 7, 8, 'm'], ['Eu', 7, 9, 'm'], ['Gd', 7, 10, 'm'], ['Tb', 7, 11, 'm'], ['Dy', 7, 12, 'm'], ['Ho', 7, 13, 'm'], ['Er', 7, 14, 'm'], ['Tm', 7, 15, 'm'], ['Yb', 7, 16, 'm'], ['Lu', 7, 17, 'm'], ['Hf', 5, 3, 'm'], ['Ta', 5, 4, 'm'], ['W', 5, 5, 'm'], ['Re', 5, 6, 'm'], ['Os', 5, 7, 'm'], ['Ir', 5, 8, 'm'], ['Pt', 5, 9, 'm'], ['Au', 5, 10, 'm'], ['Hg', 5, 11, 'm'], ['Tl', 5, 12, 'm'], ['Pb', 5, 13, 'm'], ['Bi', 5, 14, 'm'], ['Po', 5, 15, 'm'], ['At', 5, 16, 's'], ['Rn', 5, 17, 'g'], ['Fr', 6, 0, 'm'], ['Ra', 6, 1, 'm'], ['Ac', 6, 2, 'm'], ['Th', 8, 4, 'm'], ['Pa', 8, 5, 'm'], ['U', 8, 6, 'm'], ['Np', 8, 7, 'm'], ['Pu', 8, 8, 'm'], ['Am', 8, 9, 'm'], ['Cm', 8, 10, 'm'], ['Bk', 8, 11, 'm'], ['Cf', 8, 12, 'm'], ['Es', 8, 13, 'm'], ['Fm', 8, 14, 'm'], ['Md', 8, 15, 'm'], ['No', 8, 16, 'm'], ['Lr', 8, 17, 'm'], ['Rf', 6, 3, 'm'], ['Ha', 6, 4, 'm'], ['Sg', 6, 5, 'm'], ['Bh', 6, 6, 'm'], ['Hs', 6, 7, 'm'], ['Mt', 6, 8, 'm'], ); my @metal_args = (-foreground => 'seashell', -background => 'darkslategrey', -activeforeground => 'black', -activebackground => 'slategrey', -font => $config{fonts}{smbold}); my @semimetal_args = (-foreground => 'seashell', -background => 'khaki4', -activeforeground => 'black', -activebackground => 'khaki3', -font => $config{fonts}{smbold}); my @nonmetal_args = (-foreground => 'seashell', -background => 'cadetblue4', -activeforeground => 'black', -activebackground => 'cadetblue3', -font => $config{fonts}{smbold}); my @gas_args = (-foreground => 'seashell', -background => 'goldenrod4', -activeforeground => 'black', -activebackground => 'goldenrod3', -font => $config{fonts}{smbold}); ## ------------------------------------------------------------------- ## set up periodic table my $label = $trans -> Label(-text=>'Lanthanides ', @label_args) -> grid(-column=>0, -columnspan=>3, -row=>0, -sticky=>'e'); $label = $trans -> Label(-text=>'Actinides ', @label_args) -> grid(-column=>0, -columnspan=>3, -row=>1, -sticky=>'e'); my %arg_refs = ('m'=>\@metal_args, 's'=>\@semimetal_args, 'n'=>\@nonmetal_args, 'g'=>\@gas_args); foreach my $e (@elements) { my ($s, $r, $c, $p) = ($e->[0], $e->[1], $e->[2], $e->[3]); my @button_args = @{$arg_refs{$p}}; if ($r < 7) { # s p and d atoms my $button = $frame -> Button(-text => $s, -width => ($is_windows) ? 3 : 1, @button_args, -command => [\&multiplexer, $s]) -> grid(-column=>$c, -row=>$r, -sticky=>'ew'); $button -> bind('' => sub { return if ($current ne "absorption"); $data{abs_filter} = $s; }); } else { # lanthandes and actinides my $button = $trans -> Button(-text => $s, -width => ($is_windows) ? 3 : 1, @button_args, -command => [\&multiplexer, $s]) -> grid(-column=>$c, -row=>$r-7, -sticky=>'ew'); $button -> bind('' => sub { return if ($current ne "absorption"); $data{abs_filter} = $s; }); }; }; $data{pt_resource} = $frame -> Label(-textvariable=>\$data{pt_explain}, @label_args) -> grid(-column=>3, -columnspan=>7, -row=>0, -rowspan=>3, -sticky=>'w'); return $table; }; sub verify_config { my ($config_ref) = @_; delete $config{general}{dummy_parameter}; ## general $data{resource} = (lc($config{general}{resource}) =~ /^(elam|mcmaster|henke|chantler|cl)$/) ? ucfirst(lc($config{general}{resource})) : 'Elam'; ($data{resource} = 'McMaster') if ($data{resource} eq 'Mcmaster'); $data{units} = (lc($config{general}{units}) =~ /^(energies|wavelengths)$/) ? ucfirst(lc($config{general}{units})) : 'Energies'; $data{xsec} = (lc($config{general}{xsec}) =~ /^(full|photo|coherent|incoherent)$/) ? lc($config{general}{xsec}) : 'full'; ($data{cross_section} = 'Total') if ($data{xsec} eq 'full'); ($data{cross_section} = 'Photoelectric') if ($data{xsec} eq 'photo'); ($data{cross_section} = 'Coherent') if ($data{xsec} eq 'coherent'); ($data{cross_section} = 'Incoherent') if ($data{xsec} eq 'incoherent'); # absorption $data{abs_linewidth} = ($config{absorption}{linewidth} > 0) ? $config{absorption}{linewidth} : 30; $data{abs_offset} = ($config{absorption}{offset} > 0) ? $config{absorption}{offset} : 3; # formulas $data{form_energy} = ($config{formulas}{energy} > 0) ? $config{formulas}{energy} : 9000; # data # ion $data{ion_energy} = ($config{ion}{energy} > 0) ? $config{ion}{energy} : 9000; $data{ion_length} = ($config{ion}{length} =~ /^(3.3|6.6|10|15|30|45|60)$/) ? $config{ion}{length} : 15; $data{ion_gas1} = (lc($config{ion}{gas1}) =~ /^(he|n2|ar|ne|kr|xe)$/) ? $config{ion}{gas1} : 15; $data{ion_pressure} = ((lc($config{ion}{pressure}) > 0) and (lc($config{ion}{pressure}) < 2300)) ? int($config{ion}{pressure}) : 760; $data{ion_gain} = (lc($config{ion}{pressure}) > 0) ? int($config{ion}{gain}) : 8; # trans # find $data{find_energy} = ($config{find}{energy} > 0) ? $config{find}{energy} : 9000; $data{find_harmonic} = ($config{find}{harmonic} =~ /^[123]$/) ? $config{find}{harmonic} : 1; # line $data{line_energy} = ($config{line}{energy} > 0) ? $config{line}{energy} : 8047; # f1f2 $data{f1f2_emin} = ($config{f1f2}{emin} > 0) ? $config{f1f2}{emin} : 3000; $data{f1f2_emax} = ($config{f1f2}{emax} > 0) ? $config{f1f2}{emax} : 7000; $data{f1f2_grid} = ($config{f1f2}{grid} > 0) ? $config{f1f2}{grid} : 5; $data{sample_energy} = 9000; $data{pt_explain} = "Using Elam database\nComputing total cross-section"; $data{ion_resource} = "Using Elam database"; $data{abs_odd_value} = 40; if ($data{units} eq 'Wavelengths') { map {$data{$_} = &e2l($data{$_})} (qw(form_energy ion_energy)); $data{sample_energy} = e2l(9000); }; Xray::Absorption -> load($data{resource}); ## fallbacks for font settings $config{fonts}{small} ||= 'Helvetica 10'; $config{fonts}{smfixed} ||= 'Courier 10'; $config{fonts}{fixed} ||= 'Courier 11'; $config{fonts}{largebold} ||= 'Helvetica 14 bold'; $config{fonts}{medbold} ||= 'Helvetica 12 bold'; $config{fonts}{smbold} ||= 'Helvetica 10 bold'; ## use Data::Dumper; ## print Data::Dumper->Dump([$config_ref], [qw(*config)]); $config_ref -> WriteConfig(Ifeffit::FindFile->find("hephaestus", "rc_personal")); }; sub help { my $podfile = File::Spec->catfile(Ifeffit::FindFile->find("athena", "augpod"), "hephaestus.pod"); if (-e $podfile) { ## redisplay the pod file every time in case the user has clicked elsewhere ## in the Athena User's Guide $bottom{help} = $main->PodText(-file => "hephaestus.pod", -scrollbars=>'ose'); $periodic_table -> packForget() if $current =~ /$uses_periodic_regex/; switch({page=>"help", text=>'Hephaestus Document'}); $top -> title('Hephaestus'); # Tk::Pod overwrites top's title, grrr...! } else { my $info = <<'EOH' It seems that you have not installed the Athena User's Guide, which includes the Hephaestus document. The User's Guide is distributed separately from the rest of the horae software. Go to http://cars9.uchicago.edu/iffwiki/BruceRavel/AthenaUsersGuide and follow the simple installation instructions. EOH ; $info =~ s{\n}{ }g; ## tidy up for display $info =~ s{ }{\n\n}g; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $info, -title => 'Hephaestus: Missing document', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); }; }; horae-071~svn536/0CPAN/0000755000175000017500000000000011577676444013466 5ustar segresegrehorae-071~svn536/LICENSE0000644000175000017500000000340610103452650013644 0ustar segresegre Athena: graphical data processing using ifeffit Artemis: graphical data analysis using ifeffit Athena and Artemis are copyright (c) 2001-2002 Bruce Ravel ravel@phys.washington.edu http://feff.phys.washington.edu/~ravel/ Ifeffit is copyright (c) 1992-2002 Matt Newville newville@cars.uchicago.edu http://cars9.uchicago.edu/~newville/ifeffit/ The latest versions of Athena and Artemis can always be found at http://feff.phys.washington.edu/~ravel/software/exafs/ ------------------------------------------------------------------- All rights reserved. This program is free software; you can redistribute it and/or modify it provided that the above notice of copyright, these terms of use, and the disclaimer of warranty below appear in the source code and documentation, and that none of the names of The Naval Research Laboratory, The University of Chicago, University of Washington, or the authors appear in advertising or endorsement of works derived from this software without specific prior written permission from all parties. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THIS SOFTWARE. ------------------------------------------------------------------- horae-071~svn536/META.yml0000644000175000017500000000665711222505373014127 0ustar segresegre--- name: horae version: 070 author: - 'Bruce Ravel ' abstract: XAS data processing and analysis using Ifeffit license: perl resources: license: http://dev.perl.org/licenses/ requires: Archive::Zip: 0 Chemistry::Elements: 0 Compress::Zlib: 0 Config::IniFiles: 0 Math::Combinatorics: 0 Math::Derivative: 0 Math::Round: 0 Math::Spline: 0 Parse::RecDescent: 0 Pod::Escapes: 0 Pod::Simple: 0 Spreadsheet::WriteExcel: 0 Statistics::Descriptive: 0 Text::Glob: 0 Tie::IxHash: 0 Tie::Watch: 0 Time::Stopwatch: 0 Tk: 804.027 Tk::FileDialog: 0 Tk::HistEntry: 0 Tk::NumEntry: 0 Tk::Pod: 0 Tk::Splashscreen: 0 provides: Ifeffit::ArtemisLog: file: lib/Ifeffit/ArtemisLog.pm version: 0.8.013 Ifeffit::Elements: file: lib/Ifeffit/Elements.pm version: 0.00 Ifeffit::Files: file: lib/Ifeffit/Files.pm Ifeffit::FindFile: file: lib/Ifeffit/FindFile.pm Ifeffit::Group: file: lib/Ifeffit/Group.pm version: 0.8.059 Ifeffit::Parameter: file: lib/Ifeffit/Parameter.pm version: 0.8.013 Ifeffit::ParseFeff: file: lib/Ifeffit/ParseFeff.pm Ifeffit::Path: file: lib/Ifeffit/Path.pm version: 0.8.013 Ifeffit::Plugins::Filetype::Athena::BESSRC: file: lib/Ifeffit/Plugins/Filetype/Athena/BESSRC.pm Ifeffit::Plugins::Filetype::Athena::CMC: file: lib/Ifeffit/Plugins/Filetype/Athena/CMC.pm Ifeffit::Plugins::Filetype::Athena::Encoder: file: lib/Ifeffit/Plugins/Filetype/Athena/Encoder.pm Ifeffit::Plugins::Filetype::Athena::HXMA: file: lib/Ifeffit/Plugins/Filetype/Athena/HXMA.pm Ifeffit::Plugins::Filetype::Athena::Lambda: file: lib/Ifeffit/Plugins/Filetype/Athena/Lambda.pm Ifeffit::Plugins::Filetype::Athena::PFBL12C: file: lib/Ifeffit/Plugins/Filetype/Athena/PFBL12C.pm Ifeffit::Plugins::Filetype::Athena::SSRLA: file: lib/Ifeffit/Plugins/Filetype/Athena/SSRL.pm Ifeffit::Plugins::Filetype::Athena::SSRLB: file: lib/Ifeffit/Plugins/Filetype/Athena/SSRLB.pm Ifeffit::Plugins::Filetype::Athena::SSRLmicro: file: lib/Ifeffit/Plugins/Filetype/Athena/SSRLmicro.pm Ifeffit::Plugins::Filetype::Athena::X10C: file: lib/Ifeffit/Plugins/Filetype/Athena/X10C.pm Ifeffit::Plugins::Filetype::Athena::X15B: file: lib/Ifeffit/Plugins/Filetype/Athena/X15B.pm Ifeffit::Tools: file: lib/Ifeffit/Tools.pm version: 070 STAR::Checker: file: lib/STAR/Checker.pm version: 0.02 STAR::DataBlock: file: lib/STAR/DataBlock.pm version: 0.58 STAR::Dictionary: file: lib/STAR/Dictionary.pm version: 0.56 STAR::Filter: file: lib/STAR/Filter.pm version: 0.01 STAR::Parser: file: lib/STAR/Parser.pm version: 0.59 STAR::Writer: file: lib/STAR/Writer.pm version: 0.01 Tk::KeyEntry: file: lib/Tk/KeyEntry.pm Tk::PathparamEntry: file: lib/Tk/PathparamEntry.pm Tk::RetEntry: file: lib/Tk/RetEntry.pm Tk::TextUndoQuiet: file: lib/Tk/TextUndoQuiet.pm WWWBrowser: file: lib/WWWBrowser.pm version: 2.23 Xray::ATP: file: lib/Xray/ATP.pm version: 0 Xray::Atoms: file: lib/Xray/Atoms.pm version: 3.0 Xray::Tk::SGB: file: lib/Xray/Tk/SGB.pm version: 0.03 Xray::Xtal: file: lib/Xray/Xtal.pm version: 0.31 Xray::Xtal::Cell: file: lib/Xray/Xtal.pm Xray::Xtal::Site: file: lib/Xray/Xtal.pm generated_by: Module::Build version 0.33 meta-spec: url: http://module-build.sourceforge.net/META-spec-v1.4.html version: 1.4 horae-071~svn536/0INSTALL0000644000175000017500000000537411213255712013761 0ustar segresegre 8 June, 2009 Bruce Ravel (bravel@bnl.gov) Installing Athena, Artemis, and Hephaestus Do you have root access on your computer? ========================================= If the answer is yes and you wish to install all this software to system space, then you will need to do all the following steps as root. On some systems, this means becoming root by issuing the "su" command and entering the root password. On systems that use sudo, you will need to precede evey command with "sudo" to run it with elevated privileges. If you do not have root access or if you do not wish to install to system space, you will need to follow the instructions in the `INSTALL_not_root' file. The instructions there walk you through a procedure for configuring your user account to maintain a local perl library. Once you have done this, you will not need to use sudo to run the commands below and all perl software will be installed into your own diskspace. Non-unix operating systems: =========================== Packages for Windows and Mac OSX are build separately. See http://cars9.uchicago.edu/iffwiki/Downloads for details. Prerequisites: ============== You must install all of the follow before building the horae package 1. PGPLOT and Ifeffit. 2. perl/Tk: 3. All perl pre-requisites from CPAN. At the command line issue this command: perl -MCPAN -e 'install Bundle::HoraeBundle' 4. Bruce's LibPerlXray package of modules. Installing Athena, Artemis, and Hephaestus: =========================================== 1. Download the latest version of the Horae from its homepage, http://feff.phys.washington.edu/~ravel/software/exafs/ 2. Unpack the archive by issuing this command gzip -dc horae.XXX.tar.gz | tar xvf - This will unpack the contents to a directory called `horae-XXX/' where "XXX" indicates the release number of the latest release. 3. cd into the `horae-XXX/' directory and issue the following commands perl Build.PL ./Build ./Build install The last step requires root privilege. You can alternately install into your own diskspace by running the "private-install" script. You are ready to go. The executables are called "atoms", "athena", "artemis", and "hephaestus". If you use csh or tcsh as your shell, you will need to type "rehash" if you are installing for the first time. You will also have the "horae_update" program installed, which can be used to update the horae package automagically in the future. Good luck. Submit bug reports to bravel@bnl.gov or to the ifeffit mailing list and be sure to include enough information for me to replicate the problem. horae-071~svn536/mkathenarc.PL0000755000175000017500000002106210753354367015233 0ustar segresegre#!/usr/bin/perl -w use strict; use Text::Wrap; use File::Copy; #use Data::Dumper; my %hash = (); my $libdir = "lib/Ifeffit/lib/athena/"; my $config_file = $libdir."athena.config"; my $rc_file = $libdir."athenarc"; my $rcw_file = $libdir."athenarcw"; my $ini_file = $libdir."athena.ini"; my $pl_file = "athena_parts/rc.pl"; print "Reading configuration file: $config_file\n"; my $ret = &read_config(\%hash, $config_file); die "config file could not be found\n" if ($ret == -1); #print Data::Dumper->Dump([\%hash], [qw(hash)]); open R, ">$rc_file" or die "could not open $rc_file file for writing\n"; open I, ">$ini_file" or die "could not open $ini_file file for writing\n"; open P, ">$pl_file" or die "could not open $pl_file file for writing\n"; ## write the line identifying the file print R <) { print R; print I; }; print R "\n\n"; print I "\n\n"; ## step through all the values foreach my $s (@{$hash{order}}) { print R wrap("# ", "# ", $hash{$s}{description}); print R "\n[$s]\n"; print I wrap("# ", "# ", $hash{$s}{description}); print I "\n[$s]\n"; foreach my $v (@{$hash{$s}{order}}) { my $val = $hash{$s}{$v}{default}; my $win = (exists $hash{$s}{$v}{windows}) ? $hash{$s}{$v}{windows} : $val; ($val = "") if ($val eq '""'); ($win = "") if ($win eq '""'); if ($hash{$s}{$v}{type} eq 'boolean') { $val = ($val eq 'true') ? $hash{$s}{$v}{onvalue} : ($hash{$s}{$v}{offvalue}||0); $win = ($win eq 'true') ? $hash{$s}{$v}{onvalue} : ($hash{$s}{$v}{offvalue}||0); }; print R " $v = $val\n"; print I " $v = $win\n"; unless ($hash{$s}{$v}{type} =~ /(boolean|positive integer|real|regex)/) { $val = '"'.$val.'"'; $win = '"'.$win.'"'; }; if ($hash{$s}{$v}{type} =~ 'regex') { $val = "'".$val."'"; $win = "'".$win."'"; }; if ($hash{$s}{$v}{type} =~ 'boolean') { ($val = '"'.$val.'"') unless ($val =~ /[01]/); ($win = '"'.$win.'"') unless ($win =~ /[01]/); }; if (exists $hash{$s}{$v}{windows}) { print P " \$_[0]{$s}{$v} = (\$is_windows) ? $win : $val;\n"; } else { print P " \$_[0]{$s}{$v} = $val;\n"; }; }; print R "\n\n"; print I "\n\n"; print P "\n\n"; }; print P <catfile($Ifeffit::Group::libdir, "athena.config"); my $config_file = $_[1]; return -1 unless (-e $config_file); $$rhash{order} = []; my ($current_section, $current_variable) = ("", ""); open C, $config_file or die "could not open $config_file for reading\n"; while () { next if (/^\s*$/); # blank line next if (/^\s*\#/); # comment line chomp; SWITCH: { ## recognize a new section of variables (/^section=/) and do { my @line = split(/=/, $_); push @{$$rhash{order}}, $line[1]; $$rhash{$line[1]} = {}; $current_section = $line[1]; last SWITCH; }; ## read the description of the current section of variables (/^section_description/) and do { $$rhash{$current_section}{description} = ""; my $next = ; while ($next !~ /^\s*$/) { chomp $next; $$rhash{$current_section}{description} .= substr($next, 1); $next = ; }; $$rhash{$current_section}{description} = substr($$rhash{$current_section}{description}, 1); last SWITCH; }; ## recognize a new variable (/^variable=/) and do { my @line = split(/=/, $_); push @{$$rhash{$current_section}{order}}, $line[1]; $$rhash{$current_section}{$line[1]} = {}; $current_variable = $line[1]; last SWITCH; }; ## read the description of the current variable (/^description/) and do { $$rhash{$current_section}{$current_variable}{description} = ""; my $next = ; while ($next !~ /^\s*$/) { chomp $next; $next =~ s/^ *\./\n\n /; $$rhash{$current_section}{$current_variable}{description} .= substr($next, 1); $next = ; }; $$rhash{$current_section}{$current_variable}{description} = substr($$rhash{$current_section}{$current_variable}{description}, 1); last SWITCH; }; ## the type (i.e. string, boolean, etc) of the current variable (/^type=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{type} = $line[1]; last SWITCH; }; ## default value (/^default=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{default} = $line[1]; last SWITCH; }; ## list values (/^values=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{values} = $line[1]; last SWITCH; }; ## special treatment for windows (/^windows=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{windows} = $line[1]; last SWITCH; }; ## max value for a positive integer (/^maxint=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{maxint} = $line[1]; last SWITCH; }; ## boolean for whether a font may be variable width (/^variable_width=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{variable_width} = $line[1]; last SWITCH; }; ## value for boolean true (/^onvalue=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{onvalue} = $line[1]; last SWITCH; }; ## value for boolean true (/^offvalue=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{offvalue} = $line[1]; last SWITCH; }; }; }; close C; }; __DATA__ ########################################################################### ## Athena is copyright (c) 2001-2005 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2005 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://feff.phys.washington.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ########################################################################### ### *************************************************** ### This file is not normally edited by hand. ### Use Athena's preferences dialog instead. ### *************************************************** ### *************************************************** ### BE VERY CAREFUL TO AVOID END OF LINE WHITESPACE ### *************************************************** horae-071~svn536/mkartemisrc.PL0000755000175000017500000002273310753354367015445 0ustar segresegre#!/usr/bin/perl -w use strict; use Text::Wrap; use File::Copy; #use Data::Dumper; my %hash = (); my $libdir = "lib/Ifeffit/lib/artemis/"; my $config_file = $libdir."artemis.config"; my $rc_file = $libdir."artemisrc"; my $rcw_file = $libdir."artemisrcw"; my $ini_file = $libdir."artemis.ini"; my $pl_file = "artemis_parts/rc.pl"; #my $pld_file = "diana_parts/rc.pl"; print "Reading configuration file: $config_file\n"; my $ret = &read_config(\%hash, $config_file); die "config file could not be found\n" if ($ret == -1); #print Data::Dumper->Dump([\%hash], [qw(hash)]); open R, ">$rc_file" or die "could not open $rc_file file for writing\n"; open I, ">$ini_file" or die "could not open $ini_file file for writing\n"; open P, ">$pl_file" or die "could not open $pl_file file for writing\n"; #open D, ">$pld_file" or die "could not open $pld_file file for writing\n"; ## write the line identifying the file print R <) { print R; print I; }; print R "\n\n"; print I "\n\n"; ## step through all the values foreach my $s (@{$hash{order}}) { print R wrap("# ", "# ", $hash{$s}{description}); print R "\n[$s]\n"; print I wrap("# ", "# ", $hash{$s}{description}); print I "\n[$s]\n"; foreach my $v (@{$hash{$s}{order}}) { my $val = $hash{$s}{$v}{default}; my $win = (exists $hash{$s}{$v}{windows}) ? $hash{$s}{$v}{windows} : $val; #print $s.".".$v, $/; ($val = "") if ($val eq '""'); ($win = "") if ($win eq '""'); if ($hash{$s}{$v}{type} eq 'boolean') { $val = ($val eq 'true') ? $hash{$s}{$v}{onvalue} : ($hash{$s}{$v}{offvalue}||0); $win = ($win eq 'true') ? $hash{$s}{$v}{onvalue} : ($hash{$s}{$v}{offvalue}||0); }; print R " $v = $val\n"; print I " $v = $win\n"; unless ($hash{$s}{$v}{type} =~ /(boolean|integer|positive integer|real|regex)/) { $val = '"'.$val.'"'; $win = '"'.$win.'"'; }; if ($hash{$s}{$v}{type} =~ 'regex') { $val = "'".$val."'"; $win = "'".$win."'"; }; if ($hash{$s}{$v}{type} =~ 'boolean') { ($val = '"'.$val.'"') unless ($val =~ /[01]/); ($win = '"'.$win.'"') unless ($win =~ /[01]/); }; if (exists $hash{$s}{$v}{windows}) { print P " \$_[0]{$s}{'$v'} = (\$is_windows) ? $win : $val;\n"; ##print D " \$_[0]{$s}{'$v'} = (\$is_windows) ? $win : $val;\n"; } else { print P " \$_[0]{$s}{'$v'} = $val;\n"; ##print D " \$_[0]{$s}{'$v'} = $val;\n"; }; }; print R "\n\n"; print I "\n\n"; print P "\n\n"; ##print D "\n\n"; }; print P <catfile($Ifeffit::Group::libdir, "artemis.config"); my $config_file = $_[1]; return -1 unless (-e $config_file); $$rhash{order} = []; my ($current_section, $current_variable) = ("", ""); open C, $config_file or die "could not open $config_file for reading\n"; while () { next if (/^\s*$/); # blank line next if (/^\s*\#/); # comment line chomp; SWITCH: { ## recognize a new section of variables (/^section=/) and do { my @line = split(/=/, $_); push @{$$rhash{order}}, $line[1]; $$rhash{$line[1]} = {}; $current_section = $line[1]; last SWITCH; }; ## read the description of the current section of variables (/^section_description/) and do { $$rhash{$current_section}{description} = ""; my $next = ; while ($next !~ /^\s*$/) { chomp $next; $$rhash{$current_section}{description} .= substr($next, 1); $next = ; }; $$rhash{$current_section}{description} = substr($$rhash{$current_section}{description}, 1); last SWITCH; }; ## recognize a new variable (/^variable=/) and do { my @line = split(/=/, $_); push @{$$rhash{$current_section}{order}}, $line[1]; $$rhash{$current_section}{$line[1]} = {}; $current_variable = $line[1]; last SWITCH; }; ## read the description of the current variable (/^description/) and do { $$rhash{$current_section}{$current_variable}{description} = ""; my $next = ; while ($next !~ /^\s*$/) { chomp $next; $next =~ s/^ *\./\n\n /; $$rhash{$current_section}{$current_variable}{description} .= substr($next, 1); $next = ; }; $$rhash{$current_section}{$current_variable}{description} = substr($$rhash{$current_section}{$current_variable}{description}, 1); last SWITCH; }; ## the type (i.e. string, boolean, etc) of the current variable (/^type=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{type} = $line[1]; last SWITCH; }; ## default value (/^default=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{default} = $line[1]; last SWITCH; }; ## list values (/^values=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{values} = $line[1]; last SWITCH; }; ## special treatment for windows (/^windows=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{windows} = $line[1]; last SWITCH; }; ## max value for a positive integer (/^maxint=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{maxint} = $line[1]; last SWITCH; }; ## boolean for whether a font may be variable width (/^variable_width=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{variable_width} = $line[1]; last SWITCH; }; ## value for boolean true (/^onvalue=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{onvalue} = $line[1]; last SWITCH; }; ## value for boolean true (/^offvalue=/) and do { my @line = split(/=/, $_); $$rhash{$current_section}{$current_variable}{offvalue} = $line[1]; last SWITCH; }; }; }; close C; }; __DATA__ ########################################################################### ## Artemis is copyright (c) 2001-2005 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2005 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Artemis can always be found at ## http://feff.phys.washington.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ########################################################################### ### *************************************************** ### This file is not normally edited by hand. ### Use Artemis's preferences dialog instead. ### *************************************************** ### *************************************************** ### BE VERY CAREFUL TO AVOID END OF LINE WHITESPACE ### *************************************************** horae-071~svn536/Ifeffit.ppd0000644000175000017500000000063311041174317014722 0ustar segresegre Ifeffit Interface to Ifeffit XAFS library Matt Newville (newville@cars.uchicago.edu) horae-071~svn536/t/0000755000175000017500000000000011577676444013130 5ustar segresegrehorae-071~svn536/t/a.xmu0000644000175000017500000001570410103452650014061 0ustar segresegre#a.xmu #--------------- # energy log(i0/it) 16009.9 -1.502163 16020.1 -1.503319 16030.0 -1.504143 16039.8 -1.504789 16050.1 -1.505477 16060.0 -1.506229 16069.9 -1.506795 16080.1 -1.507468 16090.1 -1.507740 16091.1 -1.507704 16092.5 -1.507495 16093.8 -1.507786 16094.9 -1.507637 16096.2 -1.507852 16097.6 -1.507640 16098.6 -1.507563 16100.0 -1.507901 16101.4 -1.507930 16102.4 -1.507724 16103.8 -1.507818 16105.2 -1.507710 16106.2 -1.507388 16107.6 -1.507615 16108.6 -1.507152 16110.0 -1.507206 16111.3 -1.506920 16112.4 -1.506922 16113.7 -1.506619 16115.1 -1.506228 16116.2 -1.505957 16117.5 -1.505210 16118.9 -1.504863 16119.9 -1.504374 16121.3 -1.503273 16122.3 -1.502426 16123.7 -1.501267 16125.1 -1.499481 16126.1 -1.498124 16127.5 -1.494928 16128.9 -1.490287 16129.9 -1.485299 16131.3 -1.474350 16132.3 -1.461208 16133.7 -1.434220 16135.1 -1.399308 16136.1 -1.370999 16137.5 -1.327021 16138.9 -1.273711 16139.9 -1.230815 16140.6 -1.206342 16141.6 -1.172971 16142.3 -1.156846 16143.4 -1.140268 16144.1 -1.136120 16145.1 -1.138399 16145.8 -1.144890 16146.8 -1.161680 16147.5 -1.174705 16148.5 -1.197610 16149.6 -1.220856 16150.6 -1.240319 16151.7 -1.256404 16152.7 -1.268349 16153.7 -1.276571 16154.8 -1.282156 16155.8 -1.286230 16156.8 -1.288774 16157.9 -1.290336 16159.3 -1.291502 16160.3 -1.292270 16161.3 -1.292046 16162.7 -1.289925 16163.8 -1.287086 16165.1 -1.282543 16166.5 -1.278356 16167.6 -1.275131 16168.9 -1.270436 16170.3 -1.265215 16171.7 -1.259753 16173.1 -1.253709 16174.5 -1.247567 16175.9 -1.242025 16177.3 -1.237573 16178.6 -1.234516 16180.0 -1.232725 16181.4 -1.232808 16183.2 -1.234651 16184.5 -1.236961 16185.9 -1.239656 16187.7 -1.244734 16189.1 -1.249213 16190.8 -1.255731 16192.2 -1.260589 16193.9 -1.266090 16195.6 -1.270044 16197.4 -1.273692 16199.1 -1.276865 16200.5 -1.279126 16202.3 -1.281621 16204.0 -1.283474 16205.7 -1.284225 16207.8 -1.282486 16209.6 -1.279564 16211.3 -1.276087 16213.0 -1.272423 16215.1 -1.269039 16216.9 -1.267085 16218.6 -1.266243 16220.7 -1.266294 16222.4 -1.266958 16224.5 -1.268066 16226.6 -1.268918 16228.4 -1.269138 16230.5 -1.268594 16232.6 -1.267493 16234.7 -1.266799 16236.7 -1.266193 16238.8 -1.266426 16240.9 -1.267450 16243.0 -1.269127 16245.1 -1.271028 16247.2 -1.273282 16249.7 -1.276157 16251.8 -1.278778 16253.9 -1.281365 16256.3 -1.283960 16258.4 -1.285302 16260.9 -1.286332 16263.0 -1.286597 16265.4 -1.286768 16267.9 -1.286705 16270.0 -1.286463 16272.4 -1.286017 16274.9 -1.285431 16277.4 -1.284842 16279.8 -1.283906 16282.3 -1.282917 16284.7 -1.281500 16287.2 -1.280598 16289.6 -1.280306 16292.1 -1.281232 16294.9 -1.282963 16297.4 -1.284776 16299.8 -1.286011 16302.7 -1.286281 16305.1 -1.285993 16307.9 -1.285433 16310.4 -1.285258 16313.2 -1.284994 16316.1 -1.285195 16318.5 -1.285572 16321.3 -1.286031 16324.2 -1.287043 16327.0 -1.288181 16329.8 -1.289683 16332.6 -1.291215 16335.5 -1.292566 16338.3 -1.293849 16341.1 -1.294963 16344.0 -1.295833 16347.2 -1.296517 16350.0 -1.296640 16352.8 -1.296394 16356.0 -1.295753 16358.8 -1.294922 16362.0 -1.293732 16364.9 -1.292775 16368.1 -1.292128 16371.3 -1.292314 16374.1 -1.292736 16377.3 -1.293847 16380.5 -1.295188 16383.7 -1.296597 16386.9 -1.297774 16390.1 -1.298782 16393.3 -1.299924 16396.5 -1.300967 16399.7 -1.301780 16402.9 -1.302127 16406.5 -1.302210 16409.7 -1.302064 16412.9 -1.301900 16416.5 -1.301758 16419.7 -1.301957 16422.9 -1.302438 16426.5 -1.303755 16430.1 -1.304867 16433.3 -1.305689 16436.9 -1.306393 16440.4 -1.307340 16443.7 -1.308047 16447.3 -1.308228 16450.8 -1.308098 16454.4 -1.307711 16458.0 -1.307380 16461.6 -1.307203 16465.2 -1.307408 16468.8 -1.308006 16472.8 -1.308598 16476.3 -1.309018 16479.9 -1.309700 16483.5 -1.310345 16487.5 -1.311414 16491.1 -1.312282 16495.1 -1.313080 16498.7 -1.313584 16502.7 -1.313920 16506.3 -1.314464 16510.2 -1.315082 16514.2 -1.315651 16518.2 -1.316555 16521.8 -1.317181 16525.8 -1.317234 16529.8 -1.317093 16533.8 -1.317254 16537.7 -1.317697 16541.7 -1.318135 16545.7 -1.318633 16550.1 -1.319254 16554.1 -1.319564 16558.1 -1.320135 16562.1 -1.320498 16566.4 -1.320926 16570.4 -1.321448 16574.4 -1.322024 16578.8 -1.322290 16583.2 -1.322952 16587.2 -1.323799 16591.6 -1.324591 16595.6 -1.325134 16600.0 -1.325536 16604.4 -1.325930 16608.7 -1.326581 16613.1 -1.326699 16617.5 -1.326886 16621.6 -1.327069 16625.9 -1.327460 16630.7 -1.328289 16635.1 -1.329103 16639.5 -1.330058 16643.9 -1.330516 16648.3 -1.331164 16652.7 -1.332039 16657.5 -1.332704 16661.9 -1.333023 16666.7 -1.333291 16671.1 -1.333438 16675.9 -1.333834 16680.4 -1.334452 16685.2 -1.335165 16689.6 -1.335665 16694.4 -1.336184 16699.2 -1.336713 16704.0 -1.337405 16708.5 -1.338143 16713.3 -1.339122 16718.1 -1.339825 16722.9 -1.340376 16727.7 -1.340967 16732.5 -1.341567 16737.4 -1.342054 16742.6 -1.342379 16747.4 -1.342740 16752.3 -1.343117 16757.1 -1.343657 16762.3 -1.344448 16767.2 -1.344852 16772.0 -1.345557 16777.2 -1.346313 16782.1 -1.346954 16787.3 -1.347860 16792.2 -1.348459 16797.4 -1.348939 16802.6 -1.349162 16807.5 -1.349646 16812.8 -1.350001 16818.0 -1.350842 16823.3 -1.351356 16828.5 -1.351882 16833.8 -1.352479 16839.0 -1.353161 16844.3 -1.353659 16849.6 -1.353944 16854.9 -1.354637 16860.1 -1.355363 16865.4 -1.355977 16870.7 -1.356311 16876.4 -1.356947 16881.7 -1.357450 16887.0 -1.357940 16892.6 -1.358577 16897.9 -1.358953 16903.2 -1.359358 16908.9 -1.360113 16914.6 -1.360658 16919.9 -1.361142 16925.6 -1.361730 16931.0 -1.362351 16936.7 -1.362933 16942.4 -1.363290 16948.1 -1.363721 16953.8 -1.363995 16959.5 -1.364662 16964.9 -1.365062 16970.6 -1.365602 16976.3 -1.366207 16982.1 -1.366849 horae-071~svn536/t/ifeffit.t0000755000175000017500000000550010103452650014703 0ustar segresegre#! /usr/bin/perl -w # Before `make install' is performed this script should be runnable with # `make test'. After `make install' it should work as `perl test.pl' ######################### We start with some black magic to print on failure. # Change 1..1 below to 1..last_test_to_print . # (It may become useful if the test is moved to ./t subdirectory.) BEGIN { $| = 1; print "1..8$/"; } END {print "not ok 1$/" unless $loaded;} use Ifeffit; $loaded = 1; print "ok 1$/"; ######################### End of black magic. # Insert your test code below (better if it prints "ok 13" # (correspondingly "not ok 13") depending on the success of chunk 13 # of the test code): $test = 0; $pass = 0; #---------------------------------------------------------------- # load ifeffit $test++; if ($@ ne "") {print "FAILED\n"; die;} use Ifeffit qw(get_scalar get_string get_array); use Ifeffit qw(put_scalar put_string put_array); use Ifeffit qw(get_echo); print "import methods:\nok 2$/"; $pass++; #---------------------------------------------------------------- # call ifeffit $test++; $i = ifeffit( "x = 1.234500"); print STDERR "show: "; if ($i eq 0) { ifeffit( "show x"); print "ok 3$/"; } else { print "not ok 3$/"; } $pass++; #---------------------------------------------------------------- # here doc $test++; my ($file, $type, $kweight) = ("a.xmu", "xmu", 1); my $read_data =<<"END"; set (kmin = 0., kweight = $kweight, rbkg = 1.2) read_data(file = $file, prefix = my, type = $type) END $i = ifeffit($read_data); print STDERR "show arrays: "; if ($i eq 0) { ifeffit(" show my.energy, my.xmu"); print "ok 4$/"; } else { print "not ok 4$/"; } $pass++; #---------------------------------------------------------------- # get scalar $test++; my $x = get_scalar("x"); print STDERR "get_scalar: "; print $x == 1.2345 ? "ok 5\n" : "not ok 5\n"; $pass++; #---------------------------------------------------------------- # put scalar $test++; my $phi = put_scalar("phi", 1.605); print STDERR "put_scalar: "; print get_scalar("phi") == 1.605 ? "ok 6\n" : "not ok 6\n"; $pass++; #---------------------------------------------------------------- # put string $test++; print STDERR "put/get_string: "; put_string("\$filename", "my.xmu"); print get_string("filename") eq "my.xmu" ? "ok 7\n" : "not ok 7\n"; $pass++; #---------------------------------------------------------------- # put array $test++; for ($i = 0; $i< 5; $i++ ) { $z[$i] = sin($i * 799 + 99.111);} $i = put_array("my.test", \@z); @arr = get_array("my.test"); $ok = ( ($arr[0] + 0.988646491563589 < 0.001) and ($arr[1] + 0.375094695653461 < 0.001) and ($arr[2] - 0.605955984630199 < 0.001) and ($arr[3] - 0.993321521104809 < 0.001) and ($arr[4] - 0.40748067780344 < 0.001) ); print STDERR "put/get_array:"; print $ok ? "ok 8\n" : "not ok 8\n"; $pass++; horae-071~svn536/mkathena.PL0000755000175000017500000000126310753354367014707 0ustar segresegre#!/usr/bin/perl -w use Fatal qw(open close); my $mode = 0755; ## ----- build ATHENA (-e "bin/athena") and unlink "bin/athena"; open my $TO, ">bin/athena"; foreach my $p (qw(top head main_window draw_properties set_properties file group_ops align pixel calibrate deglitch truncate sa_fluo mee diff lograt peakfit lcf rebin smooth convolve demo macro palettes plot plotstyles project report rc setup mru prefs registry keys teach_ft series misc)) { open my $FROM, "athena_parts/$p.pl"; foreach my $l (<$FROM>) { print $TO $l }; close $FROM }; close $TO; print "===> Assembled athena from its parts (athena_parts/) and wrote to bin/athena.\n"; chmod $mode, 'bin/athena'; horae-071~svn536/attic/0000755000175000017500000000000011577676444013771 5ustar segresegrehorae-071~svn536/attic/ExtUtils/0000755000175000017500000000000011577676444015552 5ustar segresegrehorae-071~svn536/attic/ExtUtils/F77.pm0000644000175000017500000003737410103452650016440 0ustar segresegre package ExtUtils::F77; use Config; =head1 NAME ExtUtils::F77 - Simple interface to F77 libs =head1 DESCRIPTION This module tries to figure out how to link C programs with Fortran subroutines on your system. Basically one must add a list of Fortran runtime libraries. The problem is their location and name varies with each OS/compiler combination! This module tries to implement a simple 'rule-of-thumb' database for various flavours of UNIX systems. A simple self-documenting Perl database of knowledge/code for figuring out how to link for various combinations of OS and compiler is embedded in the modules Perl code. Please help save the world by sending database entries for your system to kgb@aaoepp.aao.gov.au The library list which the module returns can be explicitly overridden by setting the environment variable F77LIBS, e.g. % setenv F77LIBS "-lfoo -lbar" % perl Makefile.PL ... =cut $VERSION = "1.14"; # Database starts here. Basically we have a large hash specifying # entries for each os/compiler combination. Entries can be code refs # in which case they are executed and the returned value used. This # allows us to be quite smart. # Hash key convention is uppercase first letter of # hash keys. First key is usually the name of the architecture as # returned by Config (modulo ucfirst()). print "Loaded ExtUtils::F77 version $VERSION\n"; %F77config=(); ### SunOS (use this as a template for new entries) ### # Code to figure out and return link-string for this architecture # Returns false if it can't find anything sensible. $F77config{Sunos}{F77}{Link} = sub { $dir = find_highest_SC("/usr/lang/SC*"); return "" unless $dir; # Failure print "$Pkg: Found Fortran latest version lib dir $dir\n"; return "-L$dir -lF77 -lm"; }; # Whether symbols (subroutine names etc.) have trailing underscores # (true/false) $F77config{Sunos}{F77}{Trail_} = 1; # Name of default compiler - corresponds to one of the above keys $F77config{Sunos}{DEFAULT} = 'F77'; # Program to run to actually compile stuff $F77config{Sunos}{F77}{Compiler} = 'f77'; # Associated compiler flags $F77config{Sunos}{F77}{Cflags} = '-O'; ############ Rest of database is here ############ ### Solaris ### $F77config{Solaris}{F77}{Link} = sub { my $NSPATH; my $dir; #find the SUNWspro entry of nonstandard inst. in LD_LIBRARY_PATH if ( defined $ENV{'LD_LIBRARY_PATH'} && $ENV{'LD_LIBRARY_PATH'} =~ m{([^:]*SUNWspro[^/]*)} ) { $NSPATH = $1; } elsif ( defined $ENV{'PATH'} ) { foreach ( split (/:/,$ENV{PATH}) ) { if ( m{(.*SUNWspro[^/]*)} ) { $NSPATH = $1; last; } } } if (defined $NSPATH) { print "$Pkg: Found F77 path:--->$NSPATH\n"; $dir = find_highest_SC("$NSPATH/WS*/lib") || find_highest_SC("$NSPATH/SC*/lib") || find_highest_SC("$NSPATH/sunwspro*/SUNWspro/SC*/lib"); # that failed. try $NSPATH/lib. use glob to # match for libF77.*, as libF77.a isn't there anymore? unless ( $dir ) { print "$Pkg: Trying $NSPATH/lib\n"; $dir = "$NSPATH/lib" if glob("$NSPATH/lib/libF77*"); } } else { } return "" unless $dir; # Failure print "$Pkg: Found Fortran latest version lib dir $dir\n"; return "-L$dir -lF77 -lM77 -lsunmath -lm"; }; $F77config{Solaris}{F77}{Trail_} = 1; $F77config{Solaris}{F77}{Compiler} = 'f77'; $F77config{Solaris}{F77}{Cflags} = '-O'; $F77config{Solaris}{DEFAULT} = 'F77'; ### Generic GNU-77 or F2C system ### $F77config{Generic}{G77}{Link} = sub { my @libs = ('g2c', 'f2c'); my ($dir, $lib, $test); foreach $test (@libs) { $dir = `g77 -print-file-name=lib$test.a`; chomp $dir; # Note that -print-file-name returns just the library name # if it cant be found - make sure that we only accept the # directory if it returns a proper path (or matches a /) if (defined $dir && $dir ne "lib$test.a") { $lib = $test; # Found an existing library last; } } if( defined $dir && defined $lib) { $dir =~ s,/lib$lib.a$,,; } else { $dir = "/usr/local/lib"; $lib = "f2c"; } return( "-L$dir -L/usr/lib -l$lib -lm" ); }; $F77config{Generic}{G77}{Trail_} = 1; $F77config{Generic}{G77}{Compiler} = find_in_path('g77','f77','fort77'); $F77config{Generic}{G77}{Cflags} = '-O'; $F77config{Generic}{DEFAULT} = 'G77'; $F77config{Generic}{F2c} = $F77config{Generic}{G77}; ### cygwin ### #"-lg2c -lm"; # needed this on my cygwin system to get things working properly sub getcyglink { return join ' ', map {my $lp = `g77 -print-file-name=lib$_.a`; $lp =~ s|/[^/]+$||; $lp =~ s|L([a-z,A-Z]):|L//$1|g; "-L$lp -l$_"} qw/g2c m/; } $F77config{Cygwin}{G77}{Trail_} = 1; $F77config{Cygwin}{G77}{Compiler} = 'g77'; $F77config{Cygwin}{G77}{Cflags} = '-O'; $F77config{Cygwin}{G77}{Link} = \&getcyglink; $F77config{Cygwin}{DEFAULT} = 'G77'; ### Linux ### $F77config{Linux}{G77} = $F77config{Generic}{G77}; $F77config{Linux}{F2c} = $F77config{Generic}{G77}; $F77config{Linux}{DEFAULT} = 'G77'; ### Darwin (Mac OSX) suitable for 10.2 ### $F77config{Darwin}{Link} = "-flat_namespace -bundle -undefined suppress -L/usr/local/lib -framework Foundation -framework AppKit"; $F77config{Darwin}{G77} = $F77config{Generic}{G77}; $F77config{Darwin}{F2c} = $F77config{Generic}{G77}; $F77config{Darwin}{DEFAULT} = 'G77'; ### DEC OSF/1 ### $F77config{Dec_osf}{F77}{Link} = "-L/usr/lib -lUfor -lfor -lFutil -lm -lots -lc"; $F77config{Dec_osf}{F77}{Trail_} = 1; $F77config{Dec_osf}{F77}{Compiler} = 'f77'; $F77config{Dec_osf}{F77}{Cflags} = '-O'; $F77config{Dec_osf}{DEFAULT} = 'F77'; ### HP/UX ### $F77config{Hpux}{F77}{Link} = "-L/usr/lib -lcl -lm"; $F77config{Hpux}{F77}{Trail_} = 0; $F77config{Hpux}{F77}{Compiler} = 'f77'; $F77config{Hpux}{F77}{Cflags} = '-O'; $F77config{Hpux}{DEFAULT} = 'F77'; ### IRIX ### # From: Ovidiu Toader # For an SGI running IRIX 6.4 or higher (probably lower than 6.4 also) # there is a new abi, -64, which produces 64 bit executables. This is no # longer an experimental feature and I am using it exclusively without any # problem. The code below is what I use instead of original IRIX section # in the ExtUtils::F77 package. It adds the -64 flag and it is supposed to # provide the same functionality as the old code for a non -64 abi. if (ucfirst($Config{'osname'}) eq "Irix") { my ($cflags,$mips,$default_abi,$abi,$mips_dir,$libs); $cflags = $Config{cc}; ($mips) = ($cflags =~ /(-mips\d)/g); $mips = "" if ! defined($mips); $mips_dir = $mips;$mips_dir =~ s/-//g; $default_abi = $Config{osvers} >= 6.4 ? "-n32" : "-o32"; GET_ABI: { # -32 seems to be synonymous for -o32 (CS) $abi = "-o32",last GET_ABI if $cflags =~ /-o?32/; $abi = "-n32",last GET_ABI if $cflags =~ /-n32/; $abi = "-64",last GET_ABI if $cflags =~ /-64/; $abi = $default_abi; } if ( $abi eq "-64" ){ $libs = ( (-r "/usr/lib64/$mips_dir") && (-d _) && (-x _) ) ? "-L/usr/lib64/$mips_dir" : ""; $libs .= " -L/usr/lib64 -lftn -lm"; } if ( $abi eq "-n32" ){ $libs = ( (-r "/usr/lib32/$mips_dir") && (-d _) && (-x _) ) ? "-L/usr/lib32/$mips_dir" : ""; $libs .= " -L/usr/lib32 -lftn -lm"; } if ( $abi eq "-o32" ){ $libs = "-L/usr/lib -lF77 -lI77 -lU77 -lisam -lm"; } $F77config{Irix}{F77}{Cflags} = "$abi $mips"; $F77config{Irix}{F77}{Link} = "$libs"; $F77config{Irix}{F77}{Trail_} = 1; $F77config{Irix}{F77}{Compiler} = "f77 $abi"; $F77config{Irix}{DEFAULT} = 'F77'; } ### AIX ### $F77config{Aix}{F77}{Link} = "-L/usr/lib -lxlf90 -lxlf -lc -lm"; $F77config{Aix}{F77}{Trail_} = 0; $F77config{Aix}{DEFAULT} = 'F77'; ### FreeBSD ### $F77config{Freebsd}{F77}{Trail_} = 1; $F77config{Freebsd}{F77}{Link} = '-L/usr/lib -lf2c -lm'; $F77config{Freebsd}{DEFAULT} = 'F77'; ### VMS ### $F77config{VMS}{Fortran}{Trail_} = 0; $F77config{VMS}{Fortran}{Link} = ' '; # <---need this space! $F77config{VMS}{DEFAULT} = 'Fortran'; $F77config{VMS}{Fortran}{Compiler} = 'Fortran'; ############ End of database is here ############ =head1 SYNOPSIS use ExtUtils::F77; # Automatic guess use ExtUtils::F77 qw(sunos); # Specify system use ExtUtils::F77 qw(linux g77); # Specify system and compiler $fortranlibs = ExtUtils::F77->runtime; =cut # Package variables $Runtime = "-LSNAFU -lwontwork"; $RuntimeOK = 0; $Trail_ = 1; $Pkg = ""; $Compiler = ""; $Cflags = ""; sub get; # See below # All the figuring out occurs during import - this is because # a lot of the answers depend on a lot of the guesswork. sub import { $Pkg = shift; my $system = ucfirst(shift); # Set package variables my $compiler = ucfirst(shift); $Runtime = "-LSNAFU -lwontwork"; # Guesses if system/compiler not specified. $system = ucfirst $Config{'osname'} unless $system; $system = 'Cygwin' if $system =~ /Cygwin/; $compiler = get $F77config{$system}{DEFAULT} unless $compiler; print "$Pkg: Using system=$system compiler=$compiler\n"; if (defined($ENV{F77LIBS})) { print "Overriding Fortran libs from value of enviroment variable F77LIBS = $ENV{F77LIBS}\n"; $Runtime = $ENV{F77LIBS}; } else { # Try this combination if (defined( $F77config{$system} )){ my $flibs = get ($F77config{$system}{$compiler}{Link}); if ($flibs ne "") { $Runtime = $flibs;# . gcclibs(); # We don't want to append gcc libs if we are using # non gnu compilers. Initially, explicitly check for # use of sun compiler $Runtime .= gcclibs($flibs) unless $flibs =~ /sunmath/; $Runtime =~ s|L([a-z,A-Z]):|L//$1|g if $^O =~ /cygwin/i; $Runtime = ' ' if $^O eq 'VMS'; # <-- need this space! print "Runtime: $Runtime\n"; $ok = 1; $ok = validate_libs($Runtime) if $flibs ne ""; } }else { $Runtime = $ok = ""; } # If it doesn't work try Generic + GNU77 unless (("$Runtime" ne "-LSNAFU -lwontwork") && $ok) { print <<"EOD"; $Pkg: Unable to guess and/or validate system/compiler configuration $Pkg: Will try system=Generic Compiler=G77 EOD $system = "Generic"; $compiler = "G77"; my $flibs = get ($F77config{$system}{$compiler}{Link}); $Runtime = $flibs . gcclibs($flibs); $ok = validate_libs($Runtime) if $flibs ne ""; print "$Pkg: Well that didn't appear to validate. Well I will try it anyway.\n" unless $Runtime && $ok; } $RuntimeOK = $ok; } # Not overriding # Now get the misc info for the methods. if (defined( $F77config{$system}{$compiler}{Trail_} )){ $Trail_ = get $F77config{$system}{$compiler}{Trail_}; } else{ print << "EOD"; $Pkg: There does not appear to be any configuration info about $Pkg: names with trailing underscores for system $system. Will assume $Pkg: F77 names have trailing underscores. EOD $Trail_ = 1; } if (defined( $F77config{$system}{$compiler}{Compiler} )) { $Compiler = $F77config{$system}{$compiler}{Compiler}; } else { print << "EOD"; $Pkg: There does not appear to be any configuration info about $Pkg: the F77 compiler name. Will assume 'f77'. EOD $Compiler = 'f77'; } print "$Pkg: Compiler: $Compiler\n"; if (defined( $F77config{$system}{$compiler}{Cflags} )) { $Cflags = $F77config{$system}{$compiler}{Cflags}; } else { print << "EOD"; $Pkg: There does not appear to be any configuration info about $Pkg: the options for the F77 compiler. Will assume none $Pkg: necessary. EOD $Cflags = ''; } print "$Pkg: Cflags: $Cflags\n"; } # End of import () =head1 METHODS The following methods are provided: =over 4 =item * B Returns a list of F77 runtime libraries. $fortranlibs = ExtUtils::F77->runtime; =item * B Returns TRUE only if runtime libraries have been found successfully. =item * B Returns true if F77 names have trailing underscores. =item * B Returns command to execute the compiler (e.g. 'f77'). =item * B Returns compiler flags. =item * B Test to see if compiler actually works. =back More methods will probably be added in the future. =cut sub runtime { return $Runtime; } sub runtimeok { return $RuntimeOK; } sub trail_ { return $Trail_; } sub compiler { return $Compiler; } sub cflags { return $Cflags; } ### Minor internal utility routines ### # Get hash entry, evaluating code references sub get { ref($_[0]) eq "CODE" ? &{$_[0]} : $_[0] }; # Test if any files exist matching glob sub any_exists { my @glob = glob(shift); return scalar(@glob); } # Find highest version number of SCN.N(.N) directories # (Nasty SunOS/Solaris naming scheme for F77 libs] sub find_highest_SC { print "$Pkg: Scanning for $_[0]\n"; my @glob = glob(shift); my %n=(); for (@glob) { #print "Found $_\n"; if ( m|/SC(\d)\.(\d)/?.*$| ) { $n{$_} = $1 *100 + $2 * 10; } if ( m|/SC(\d)\.(\d)\.(\d)/?.*$| ) { $n{$_} = $1 *100 + $2 * 10 + $3; } } my @sorted_dirs = grep {-f "$_/libF77.a"} sort {$n{$a} <=> $n{$b}} @glob; return pop @sorted_dirs; # Highest N } # Validate a string of form "-Ldir -lfoo -lbar" sub validate_libs { print "$Pkg: Validating $_[0] "; my @args = split(' ',shift()); my $pat; my $ret = 1; # Create list of directories to search (with common defaults) my @path = (); for (@args, "/usr/lib", "/lib") { push @path, $1 if /^-L(.+)$/ && -d $1; } # Search directories for (@args) { next if /^-L/; next if $_ eq "-lm"; # Ignore this common guy if (/^-l(.+)$/) { $pat = join(" ", map {$_."/lib".$1.".*"} @path); # Join dirs + file #print "Checking for $pat\n"; unless (any_exists($pat)) { print "\n$Pkg: Unable to find library $_" ; $ret = 0; } } } print $ret ? "[ok]\n" : "\n"; return $ret; } sub testcompiler { my $file = "/tmp/testf77$$"; my $ret; open(OUT,">$file.f"); print OUT " print *, 'Hello World'\n"; print OUT " end\n"; close(OUT); print "Compiling the test Fortran program...\n"; system "$Compiler $Cflags $file.f -o ${file}_exe"; print "Executing the test program...\n"; if (`${file}_exe` ne " Hello World\n") { print "Test of Fortran Compiler FAILED. \n"; print "Do not know how to compile Fortran on your system\n"; $ret=0; } else{ print "Congratulations you seem to have a working f77!\n"; $ret=1; } unlink("${file}_exe"); unlink("$file.f"); unlink("$file.o") if -e "$file.o"; return $ret; }; # Return gcc libs (e.g. -L/usr/local/lib/gcc-lib/sparc-sun-sunos4.1.3_U1/2.7.0 -lgcc) sub gcclibs { my $flibs = shift; # Fortran libs my $isgcc = $Config{'cc'} eq 'gcc'; if (!$isgcc && $^O ne 'VMS') { print "Checking for gcc in disguise:\n"; $isgcc = 1 if $Config{gccversion}; my $string; if ($isgcc) { $string = "Compiler is gcc version $Config{gccversion}"; $string .= "\n" unless $string =~ /\n$/; } else { $string = "Not gcc\n"; } print $string; } if ($isgcc or ($flibs =~ /-lg2c/) or ($flibs =~ /-lf2c/) ) { $gccdir = `gcc -print-libgcc-file-name`; chomp $gccdir; $gccdir =~ s/\/libgcc.a//; return " -L$gccdir -lgcc"; }else{ return ""; } } # Try and find a program in the users PATH sub find_in_path { my @names = @_; my @path = split(":",$ENV{PATH}); my ($name,$dir); for $name (@names) { for $dir (@path) { if (-x $dir."/$name") { print "Found compiler $name\n"; return $name; } } } return '' if $^O eq 'VMS'; die "Unable to find a fortran compiler using names: ".join(" ",@names); } =head1 AUTHOR Karl Glazebrook (kgb@aaoepp.aao.GOV.AU). =cut 1; # Return true horae-071~svn536/attic/language/0000755000175000017500000000000011577676444015554 5ustar segresegrehorae-071~svn536/attic/language/help.dat0000644000175000017500000012024610103452650017152 0ustar segresegrespace_enter| Click here to validate the space group symbol. This will also set appropriate defaults for lattice constants and angles.| Presione aqui para validar el simbolo del grupo espacial. Esto tambien definira el tipo de lados y angulos necesarios para la celdilla.| Cliquer ici pour valider le symbole de groupe de symétrie. Cela définira les constantes et angles de maille par défauts.| Prüft, ob Gitterkonstanten und Gitterwinkel mit der Angabe der Raumgruppe konform sind. space_browse| Click here to use the space group browser.| Presione aqui para usar el browser de grupos espaciales.| Cliquer ici pour utiliser le répertoire des groupes de symétrie.| Öffnet das Menü zur Auswahl der Raumgruppe. clear_lattice| Click here to clear the space group, all lattice constants and angles, and all sites.| Presione aqui para borrar el grupo espacial, los lados de la celda y angulos y todos los sitios crystalograficos.| Cliquer ici pour effacer le groupe de symétrie, tous les paramètres et les angles de maille ainsi que tous les sites.| Löscht alle das Kristallgitter betreffenden Größen. titles| The title lines inserted into the adjoining space will appear in output files.| Los titulos insertados en el espacio adjacente apareceran en los archivos de salida.| Les titres insérés dans l'espace adjacent apparaitront dans les fichiers de sortie.| Fügt neue Titel-Zeilen hinzu, die als freie Zeile in der Ausgabe-Datei erscheinen. space| Insert the space group symbol here| Inserte aqui el simbolo del grupo espacial| Insérez ici le symbole du groupe de symétrie.| Hier geben Sie das Raumgruppensymbol ein a| Insert the A lattice constant here| Inserte aqui el lado A de la celda| Insérez ici le paramètre de maille A| Eingabe der Gitterkonstanten a b| Insert the B lattice constant here| Insert aqui el lado B de la celda| Insérez ici le paramètre de maille B| Eingabe der Gitterkonstanten b c| Insert the C lattice constant here| Inserte aqui el lado C de la celda| Insérez ici le paramètre de maille C| Eingabe der Gitterkonstanten c alpha| Alpha is the angle between B and C| Alpha es el angulo entre B y C| Alpha est l'angle entre B et C| Alpha ist der Winkel zwischen B und C beta| Beta is the angle between A and C| Beta es el angulo entre A y C| Beta est l'angle entre A et C| Beta ist der Winkel zwischen A und C gamma| Gamma is the angle between A and B| Gamma es el angulo entre A y B| Gamma est l'angle entre A et B| Gamma ist der Winkel zwischen A und B. elem| Insert the one or two letter atomic symbols in this column. Any row without an element symbol will be ignored.| Inserte aqui las una o dos letras correpsondientes al simbolo atomico en esta columna. Las filas sin elementos atomicos seran ignoradas.| Insérez dans cette colonne le symbole atomique d'une ou deux lettres. Les lignes sans symbole seront ignorées.| In dieser Spalte müssen die Elementsymbole der Gitteratome eingegeben werden. Zeile ohne Elementangabe werden ignoriert. x| Insert fractional coordinates in the `x' direction in this column| Inserte las coordinadas fraccionales en la direccion `x' en esta columna| Insérez les coordonées selon la direction `x' dans cette colonne.| Tragen Sie die jeweiligen `x'-Atomkoordinaten in die Spalte ein. y| Insert fractional coordinates in the `y' direction in this column| Inserte las coordenadas fraccionales en la direccion `y' en esta columna| Insérez les coordonnées selon la direction `y' dans cette colonne.| Tragen Sie die jeweiligen `y'-Atomkoordinaten in die Spalte ein. z| Insert fractional coordinates in the `z' direction in this column| Inserte las coordenadas fraccionales en la direccion `z' en esta columna| Insérez les coordonnées selon la direction `z' dans cette colonne| Tragen Sie die jeweiligen `z'-Atomkoordinaten in die Spalte ein. tag| Insert the unique site tags in this column. The tag defaults to the element symbol and is used to indicate the central atom in a cluster expansion.| Inserte un codigo de sitio en esta columna. En su absencia, el codigo es asignado el valor de el elemento y es usado para indicar el atomo central en una expansion de cluster.| Insérez le mot d'identification pour ce site dans cette colonne. Si Atoms ne rencontre pas ce mot, le symbole atomique est utilisé. Atoms utilise ce mot pour l'identification de l'atome central.| Diese Spalte enthält die (eindeutigen) Bezeichnungen der einzelnen Atomlagen. Voreingestellt ist die Verwendung des Elementsymbols und einer Laufzah, um das Zentralatom in der Clusterberechnung zu spezifizieren. add| Add one more site to the list of unique crystallographic sites| Agregue otro sitio a la lista de sitios cristalograficos unicos| Ajouter un site à la liste des sites cristallographiques.| Ergänzt eine weitere Atomlage clear_site| Reset all values for this site to their defaults| Asigne los valores basicos para este sitio to their defaults| Attribuer pour ce site les valeurs par défaut.| Lösche sämtliche Eingaben für diese Atomlage remove| Remove this site from the list| Remueva este sitio de lista| Retirer ce site de la liste.| Löscht die betreffende Atomlage aus der Eingabetabelle quit| Quit Atoms| Termine Atoms| Quitter Atoms| Beende Atoms core| Choose this central atom by checking its radiobutton.| Elija este atomo como central revisando su boton-radio| Cliquer pour définir cet atome comme l'atome central.| Hier wählen Sie das Zentralatom aus. edge| Choose the absorption edge symbol from the menu. If left blank, K is chosen for La and lighter elements and L3 for heavier. K, L1, L2, and L3 are the only valid edges for feff6.| Elija el simbolo del borde de absorcion de este menu. Si se deja en blanco, K es elejido para elementos de masa menor o igual a La y L3 para elementos mas pesados. K, L1, L2, and L3 son los unicos bordes validos en feff6.| Choisir le symbole du seuil d'absorption dans ce menu. Si vous ne spécifier pas de symbole, Atoms utilisera `K' pour les éléments plus légers que La et `L3' pour les autres. K, L1, L2 et L3 sont les seuls choix possibles pour feff6.| Hier wählen Sie die Absorptionskante aus. Wird das Feld nicht ausgefüllt, wählt TkAtoms für Lanthan und leichtere Elemente die K-Kante, für schwerere Elemente die L3-Kante aus. Für eine feff6-Ausgabe sind jedoch nur die K, L1, L2 und L3-Kante erlaubt. rmax| Insert the radial size of the cluster here.| Inserte aqui el radio del cluster atomico.| Insérez ici le rayon maximum.| Angabe der Clustergröße. fill_gases| Use the sliders to the right to set the contents of the I0 chamber. When any of these are not zero Atoms will calculate the self-absorption and I0 corrections. The values of the gasses are volume percentages in the I0 chamber and must sum to 1 or less. If they sum to less than 1, the remainder of I0 is assumed to be filled with helium.| Use los botones deslizantes a la derecha para asignar el contenido de el detector I0. Si alguno de estos es diferente de zero, Atoms calculara las correcciones de absorcion propia y I0. Los valores de los gases son fracciones de volumen y deben sumar menos de 1. Si suman menos de uno, se asume que el resto del detector contiene He. | Utiliser les boutons coulissants à droite pour décrire la chambre d'ionisation, Atoms calculera la self-absorption et les corrections pour I0. Les valeurs sont des fractions volumiques, leur somme doivent être au plus égale à 1. Si la somme est inférieur à 1, il est supposé que le reste est de l'hélium.| Verwenden Sie die Schieberegeler (rechts), um die Zusammensetzung der Ionikammer 0 einzustellen. Wenn die Werte von Null verschieden sind, wird Atoms die Selbstabsorption und die I0-Korrektur berechnen. Die Werte stellen Volumenprozentangaben dar, deren Summe 1 ergeben muss. Wenn Die Summ kleiner als eins ist, wird automatisch mit Helim als Restgas aufgefuellt und die Berechnung entsprechend verändert. nitrogen| Volume percentage of nitrogen in I0. The gasses in I0 are used to calculate the I0 correction and indicate that the self- absorption correction should be calculated also.| Porcentaje de volumen de nitrogeno en I0. Los gases en I0 son usados para calcular la correccion I0 e indican que el calculo de absorcion propia es necesario.| Pourcentage volumique d'azote dans I0. Les gaz pour I0 sont utilisés pour calculer la correction pour I0 et indique si la correction d' absorption devrait être appliqué ou non.| Volumenanteil an Stickstoffgas in den Ionikammern. Dieser Anteil wird zur Berechnung der Selbstabsorption und zur Korrektur von I0 herangezogen. argon| Volume percentage of argon in I0. The gasses in I0 are used to calculate the I0 correction and indicate that the self- absorption correction should be calculated also.| Porcentaje de volumen de argon en I0. Los gases en I0 son usados para calcular la correccion I0 e indican que el calculo de absorcion propia es necesario.| Fraction volumique d'Argon pour I0. Les gaz pour I0 sont utilisés pour calculer la correction pour I0 et indique si la correction d'absorption est nécessaire.| Volumenanteil an Argongas in den Ionikammern. Dieser Anteil wird zur Berechnung der Selbstabsorption und zur Korrektur von I0 herangezogen. krypton| Volume percentage of krypton in I0. The gasses in I0 are used to calculate the I0 correction and indicate that the self- absorption correction should be calculated also.| Porcentaje de volumen de kripton en I0. Los gases en I0 son usados para calcular la correccion I0 e indican que el calculo de absorcion propia es necesario.| Fraction volumique de krypton pour I0. Les gaz dans I0 sont utilisés pour calculer la correction de I0 et indique si la correction d' absorption est nécessaire.| Volumenanteil an Kryptongas in den Ionikammern. Dieser Anteil wird zur Berechnung der Selbstabsorption und zur Korrektur von I0 herangezogen. shift| Insert the elements of the shift vector in the following three fields. This vector will be added to each unique atom coordinate.| Inserte los elementos del shift vector en los proximos tres espacios. Este vector sera sumado a las coordenadas de cada atomo unico.| Donnez les valeurs du vecteur de déplacement dans les trois champs. Ce vecteur est ajouté aux coordonnées de chacun des atomes.| In die folgenden drei Felder sind die Komponenten des Verschiebungsvektors einzutragen. Sämtliche Atomkoordinaten werden um diesen Wert verschoben. feff| Enabling this button causes TkAtoms to write an input file for feff6 or feff7.| Activando este boton TkAtoms escribe un archivo de entrada para feff6 or feff7.| Activer ce bouton pour que TkAtoms écrive un fichier d' entrée pour feff6 ou feff7.| Diese Option veranlaßt TkAtoms, ein Input-File im Format feff6 oder feff7 auszugeben. feff8| Enabling this button causes TkAtoms to write an input file for feff8.| Activando este boton TkAtoms escribe un archivo de entrada para feff8.| Activer ce bouton pour que TkAtoms écrive un fichier d'entrée pour feff8.| Als Ausgabeformat wird feff8 gewählt. unit| Enabling this button causes TkAtoms to write a file contining the overfilled contents of the unit cell.| Activando este boton TkAtoms escribe un archivo con el contenido de una celdilla sobrellenada.| Activer ce bouton pour que TkAtoms écrive un fichier avec le contenu de la cellule unitaire.| Diese Option veranlaßt TkAtoms zur Ausgabe einer Datei, die die vollständige Besetzung der Elementarzelle beschreibt. p1| Enabling this button causes TkAtoms to write this unit cell in the P1 space group.| Activando este boton TkAtoms escribe esta celdilla usando el grupo espacial P1.| Activez ce bouton pour que TkAtoms écrive la cellule unitaire dans le groupe d'espace P1.| Diese Option veranlaßt TkAtoms, die Elementarzelle in der Raumgruppe P1 auszugeben. alchemy| Enabling this button causes TkAtoms to write a ball-and-stick file in the alchemy format.| Activando este boton TkAtoms escribe un archivo de estilo bolas y palitos en el formato alchemy.| Activez ce bouton pour que TkAtoms écrive un fichier graphique dans le format de Alchemy.| Diese Option veranlaßt TkAtoms, die Daten als Kugel-Stab-Modell (alchemy Format) zu speichern. xyz| Enabling this button causes TkAtoms to write a ball-and-stick file in the xyz format.| Activando este boton TkAtoms escribe un archivo de estilo bolas y palitos en formato xyz.| Activez ce bouton pour que TkAtoms écrive un fichier graphique en format xyz.| Diese Option veranlaßt TkAtoms, die Daten als Kugel-und-Stab Modell im xyz-Format zu speichern. geom| Enabling this button causes TkAtoms to write a geom.dat file for use by feff's pathfinder.| Activando este boton TkAtoms escribe el archivo geom.dat para ser usado por el buscador de caminos de feff.| Activez ce bouton pour que TkAtoms écrive un fichier geom.dat utilisé par le module Pathfinder de feff.| Diese Option veranlaßt TkAtoms zur Ausgabe einer geom.dat-Datei, die von feff genutzt werden kann. test| Enabling this button causes TkAtoms to write a test file for use in bug reports.| Activando este boton TkAtoms escribe un archivo de prueba para ser usado en reportes de bugs.| Activer ce bouton pour que TkAtoms écrive un fichier de rapport de bug.| Enabling this button causes TkAtoms to write a test file for use in bug reports. symmetry| Enabling this button causes TkAtoms to write a file contining the symmetry operations for this space group.| Activando este boton TkAtoms escribe un archivo conteniendo las operaciones de simetria de este grupo espacial.| Activez ce bouton pour que TkAtoms écrive un fichier contenant les opérations de symétrie pour ce groupe d' espace.| Mit dieser Option wird TkAtoms veranlaßt, eine Datei auszugeben, die sämtliche Symmetrieoperationen der eingegebenen Raumgruppe enthält. user_atp| Enabling this button causes TkAtoms to write an output file based on a user defined ATP file.| Activando este boton TkAtoms escribe un archivo de salida basado en un archivo ATP definido por el usuario.| Activer ce bouton pour que TkAtoms écrive un fichier de sortie selon le modèle définit par l'utilisateur.| Diese Option veranlaßt TkAtoms, eine benutzerdefinierte ATP-Datei auszugeben. clear_atoms| Click here to clear all keyword values| Presione aqui para borrar todos los valores asignados a palabras claves| Cliquez ici pour effacer toutes les valeurs des mots-clés.| Löscht alle Eingaben der Atom-Liste atoms_validate| Click here to check the values of the keywords.| Presione aqui para verificar los valores asignados a palabras claves.| Cliquez ici pour controler les valeurs des ots-clés.| Überprüft die Angaben in der Atomliste auf Richtigkeit. run_atoms| Run Atoms using the displayed data.| Correr Atoms usando los datos que aparecen en la pantalla.| Lance Atoms utilisant les données affichées| Starte Atoms unter Verwendung der dargestellten Daten. check_core| The specified core is not one of the unique atoms.| El core especificado no es uno de los atoms unicos.| Le centre spécifié n'est pas l'un des atomes asymmétriques spécifiés.| Das Zentralatom ist nicht eindeutig. data_resources| Select from the list of available absorption data resources.| Select from the list of available absorption data resources.| Choisissez dans la liste une table d'absorption.| Wählen Sie aus der Liste der verfügbaren Datenquellen aus ! run_absorption| Run Absorption using the displayed data.| Correr Absorption usando los datos que aparecen en la pantalla.| Lance Absorption utilisant les données affichées.| Starte Absorptionsberechnung unter Verwendung der dargestellten Werte. total_abs| The number to the left is an approximation of the total absorption of your material. The inverse of that number is one absorption length.| The number to the left is an approximation of the total absorption of your material. The inverse of that number is one absorption length.| le nombre à gauche est une approximation de l'absorption totale du matériau. L'inverse de ce nombre est la longueur d'absorption.| Die Zahl zur Linken ist näherungsweise die Gesamtabsorption des Materials. Der inverse Wert wird als Absorptionslänge bezeichnet. edge_step| The number to the left is an approximation of the change in absorption crossing the edge. The inverse of this number is the sample thickness which will give an edge step of 1 in a transmission experiment.| The number to the left is an approximation of the change in absorption crossing the edge. The inverse of this number is the sample thickness which will give an edge step of 1 in a transmission experiment.| Le nombre de gauche est une approximation du saut d'absorption franchissant le seuil. L'inverse de ce nombre est l'épaisseur du matériau qui donnera un saut de 1 en transmission.| Die Zahl zur Linken ist eine näherungsweise Abschätzung der Absorptionsänderung direkt an der Kante. Der inverse Wert ist ein Maß für die Probendicke, die zu einem Kantenhub von Eins in einem Transmissionsexperiment führen würde. density| The number to the left is the density of your material calculated by dividing the mass of the contents of the unit cell by its volume.| The number to the left is the density of your material calculated by dividing the mass of the contents of the unit cell by its volume.| Le nombre de gauche est la densité du matériau calculée en divisant la masse de la cellule unitaire par son volume.| Die Zahl zur Linken beschreibt die Dichte des Materials, berechnet als Quotient der Massen aller Atome innerhalb der Elementarzelle dividiert durch deren Volumen. mcmaster_corr| The number to the left is an approximation of the correction to the error in your data introduced by edge step normalization.| The number to the left is an approximation of the correction to the error in your data introduced by edge step normalization.| Le nombre à gauche est une approximation de la correctionde l'erreur dans vos données introduite par la normalisation du saut.| Die linke Zahl ist eine näherungsweise Korrektur der Fehler, die aus der Normalisierung des Kantenhubs resultieren. i0_corr| The number to the left is an approximation of the correction to the error in your data introduced by the energy dependence of the I0 chamber in a fluorescence experiment.| The number to the left is an approximation of the correction to the error in your data introduced by the energy dependence of the I0 chamber in a fluorescence experiment.| Le nombre à gauche est une approximation de la correction de l'erreur dans vos données introduite par la dépendance en énergie de la chambre d'ionisation dans une mesure de fluorescence.| Die linke Zahl ist eine näherungsweise Korrektur der Fehler, die durch die Energieabhängigkeit der Absorption der Ionikammer bei Fluoreszenzmessungen resultieren. self_amp| The number to the left is an approximation of the amplitude attenuation in your data introduced by the self-absorption of your sample in a fluorescence experiment. This calculation assumes you have an infinately thick sample and equal incidence and outgoing angles. It is intended as a multiplicative correction to the amplitude of your data.| The number to the left is an approximation of the amplitude attenuation in your data introduced by the self-absorption of your sample in a fluorescence experiment. This calculation assumes you have an infinately thick sample and equal incidence and outgoing angles. It is intended as a multiplicative correction to the amplitude of your data.| Le nombre de gauche est une approximation de l'atténuation de l'amplitude dans vos données introduite par la self-absorption de l'échantillon dans une mesure en fluorescence. Ce calcul suppose que le matériau est infiniment épais et que l'angle d'incidence et l'angle de sortie sont égaux. C'est une correction multiplicative à l ámplitude de vos données.| Die Zahl zur Linken ist eine näherungsweise berechnete Amplitudenschwächung, die durch die Selbstabsorption der Probe bei einem Fluoreszenzexperiment bedingt wird. Zur Berechnung wird eine unendlich dicke Probe angenommen, wobei für die gesamte Probe eine konstante Eindringtiefe und ein konstanter Emissionswinkel angenommen werden. Ziel dieser Abschätzung ist eine multiplikative Korrektur der gemessenen Amplitude. self_sigma| The number to the left is an approximation of the correction to the error in your data introduced by the self-absorption of your sample in a fluorescence experiment. This calculation assumes you have an infinately thick sample and equal incidence and outgoing angles.| The number to the left is an approximation of the correction to the error in your data introduced by the self-absorption of your sample in a fluorescence experiment. This calculation assumes you have an infinately thick sample and equal incidence and outgoing angles.| Le nombre à gauche est une approximation de la correction de l'erreur introduite par la self-absorption de l'échantillon dans une mesure de fluorescence. Ce calcul suppose que l'échantillon est infiniment épais et aue l'angle d'incidence et de sortie sont égaux.| Die Zahl zur Linken beschreibt näherungsweise die Korrektur derjenigen Fehler, mit denen aufgrund der Selbst-Absorption bei einem Fluoreszenz-Experiment die Daten behaftet sind. Zur Berechnung wird eine Probe unendlicher Dicke sowie eine einheitliche Eindringtiefe und Streuwinkel angenommen. sum_sigma| The number to the left is the sum of the normalization, I0, and self-absorption corrections. It is an additive correction to the measured sigma^2.| The number to the left is the sum of the normalization, I0, and self-absorption corrections. It is an additive correction to the measured sigma^2.| Le nombre à gauche est la somme des corrections de la normalisation, de I0 et de la self-absorption. C'est une correction additive à la mesure du sigma^2.| Die linke Zahl (Summe aus Normalisierung, I0 und Selbstabsorptionskorrektur) dient zur Kontrolle des gemessenen sigma^2. occ| Use the slider to set the occupancy of this site. Occupancy is only used for absorption and crystallography calculations and is ignored when building the atomic cluster used by FEFF.| Use the slider to set the occupancy of this site. Occupancy is only used for absorption and crystallography calculations and is ignored when building the atomic cluster used by FEFF.| Utilisez le bouton coulissant pour donner l'occupation du site. L'occupation n'est utilisée que pour le calcul de l'absorption et de la cristallographie et est ignorée lors de la construction du cluster par FEFF.| Hier wird die Besetzungszahl der betreffenden Atomlage gewählt. Diese Größe spielt jedoch nur eine Rolle bei der Berechnung der Absorption und für kristallographische Angaben. Auf die Berechnung der Atomcluster, die FEFF nutzt, hat die Besetzungszahl keinen Einfluß. reflection| Enter the Miller indeces of the reflection to use in the anomalous diffraction simulation. You may type directly in the spaces or use the up and down arrows to change the indeces.| Enter the Miller indeces of the reflection to use in the anomalous diffraction simulation. You may type directly in the spaces or use the up and down arrows to change the indeces.| Entrez les indices de Miller de la réflection à utiliser pour la simulation de diffraction anomale. Vous pouvez les tapez dans les espaces ou utiliser les flèches up et down.| Eingabe der Miller-Indices zur Berechnung der anomalen Brechung. Eingabe erfolgt entweder direkt oder mit Hilfe der auf/ab-Tasten zur Auswahl der Indices. reflection_up| Increment this reflection index.| Increment this reflection index.| Incremente l'indice de réflexion.| Erhöhe Reflexion. reflection_dn| Decrement this reflection index.| Decrement this reflection index.| Décrémente l'indice de réflexion.| Reduzieren Sie den Reflexion. valance_up| Increment this valance value.| Increment this valance value.| Incremente le valeur de valance.| Erhöht Valenz. valance_dn| Decrement this valance value.| Decrement this valance value.| Décrémente le valeur de valance.| Setzt den betreffenden Parameter herab. emin| This number is subtracted from the edge energy to provide the lower bound on the calculation.| This number is subtracted from the edge energy to provide the lower bound on the calculation.| Ce nombre est soustrait du seuil d'énergie pour déterminer la limite inférieure.| Untere Grenze des Energiebereiches. emax| This number is added to the edge energy to provide the upper bound on the calculation.| This number is added to the edge energy to provide the upper bound on the calculation.| Ce nombre est ajouter à l'énergie du seuil pour déterminer la limite supérieur du calcul.| Obere Grenze des Energiebereiches. estep| This number is the size of the energy step used to determine the energy grid of the calculation.| This number is the size of the energy step used to determine the energy grid of the calculation.| Cette valeur est celle du pas en énergie.| Größe der Energieschritte zur Berechnung des Energierasters. run_dafs| Run DAFS using the displayed data.| Run DAFS using the displayed data.| Lance DAFS utilisant les données affichées.| Starte DAFS unter Verwendung der dargestellten Daten. save_dafs_data| Save the DAFS simulation to a file.| Save the DAFS simulation to a file.| Sauve la simulation DAFS dans un fichier.| Speichere die Daten der DAFS-Simulation. save_dafs_ps| Save the DAFS canvas as a postscript file.| Save the DAFS canvas as a postscript file.| Sauve la simulation DAFS dans un fichier postscript.| Speichere die DAFS-Darstellung als Postscript-File. progress_meter| During the DAFS calculation, this meter indicates the progress of the calculation. When the calculation is finished, the bar is filled to the top.| During the DAFS calculation, this meter indicates the progress of the calculation. When the calculation is finished, the bar is filled to the top.| Pendant le calcul DAFS, la progression du calcul est indiqué ici. Dans le calcul est fini la colonne est pleine.| Diese Skala zeigt an, wie weit der Rechenprozeß einer DAFS-Berechnung fortgeschritten ist. Die Berechnung ist beendet, wenn der Balken das obere Ende der Skala erreicht hat. dafs_plot| The energy dependence of the form factor is displayed in this space. The form factor is calculated with the complex anomalous corrections for all atoms in the crystal.| The energy dependence of the form factor is displayed in this space. The form factor is calculated with the complex anomalous corrections for all atoms in the crystal.| la dépendence en énergie du facteur de forme est affichée dans cette espace. Le facteur de forme est calculé avec les corrections anomales de tous les atomes du cristal.| Zeigt die Energieabhängigkeit des Formfaktors an. Dieser wird aus den komplexen, anomalen Korrekturen für alle Atome des Kristalls berechnet. energy_grid| Use the spaces below to set the energy grid for the DAFS calculation.| Use the spaces below to set the energy grid for the DAFS calculation.| Utilisez les espaces dessous pour donnez la grille d'énergie du calcul DAFS.| Angabe des Energierasters für die DAFS-Berechnung. mcmaster| Use the tables of x-ray absorption cross sections from the 1969 compilation by McMaster et al.| Use the tables of x-ray absorption cross sections from the 1969 compilation by McMaster et al.| Utilise les tables de section efficace d'absorption des rayons X de McMaster et al.(1969).| Berechnet die Absorptionsquerschnitte nach McMaster et. al. (1969). elam| Use the table of x-ray absorption cross sections from the 1999 compilation by W.T. Elam| Use the table of x-ray absorption cross sections from the 1999 compilation by W.T. Elam| Utilise les tables de section efficace d'absorption des rayons X de W.T. Elam (1999).| Absorptionsquerschnitte nach der Berechnung von W. T. Elam. henke| Use the tables of anomalous scattering factors compiled by Henke, Gullikson, and Davis| Use the tables of anomalous scattering factors compiled by Henke, Gullikson, and Davis| Utilise les tables des facteurs de diffusion anomale de Henke, Gullikson et Davis.| Berechnet die anomalen Streufaktoren nach Henke, Gullikson und Davis chantler| Use the tables of anomalous scattering factors calculated by C.T. Chantler.| Use the tables of anomalous scattering factors calculated by C.T. Chantler.| Utilise les tables des facteurs de diffusion anomale de C.T.Chantler.| Berechnet die anomalen Streufaktoren nach C. T. Chandler. cl| Use the Cromer-Liberman calculations of anomalous scattering factors. This uses the 'f1f2' function from Ifeffit| Use the Cromer-Liberman calculations of anomalous scattering factors. This uses the 'f1f2' function from Ifeffit| Utilise les calculs des facteurs de diffusion anomale de Cromer-Liberman.| Berechnet die anomalen Streufaktoren nach Cromer-Liberman. unique| Use shift + the arrow keys to move around the grid of entry boxes that define the unique crystallographic sites. The shift+arrow motion wraps at all four sides. That is, when the keyboard focus is on the top row moves the keyboard focus to the bottom row, moves the focus from the Tag column to the Elem. column, and so on.| Use shift + the arrow keys to move around the grid of entry boxes that define the unique crystallographic sites. The shift+arrow motion wraps at all four sides. That is, when the keyboard focus is on the top row moves the keyboard focus to the bottom row, moves the focus from the Tag column to the Elem. column, and so on.| Utilisez pour vous déplacer entre les cases qui contiennent les coordonnées des sites asymétriques. Le déplacement peut séffectuer au-delà des 4 bords, c'est à dire que si vous êtes sur la ligne du haut permet de passer à la dernière ligne...et ainsi pour les autres bords.| Halten Sie die Feststelltaste gedrückt und bewegen Sie sich durch Verwendung der Pfeiltasten zu den verschiedenen Kästchen in denen sich die Atomparameter befinden. Sie koennen im oberen Kasten durch Aufwärtsbewegung auch ganz nach unten gelangen. Das gleich gilt umgekehrt und ebenfalls für die Zeilen. D.H.: Vom Feld Bezeichnung zum Feld Element gelangt man durch einen Sprung nach rechts und umgekehrt. run_mol| Click here to generate a feff.inp file from the displayed data| Pressione aqui para hacer un fichero de entrar usando los datos que aparecen en la pantalla.| Cliquer ici pour faire un fichier d'entrée pour FEFF avec les données affichées.| Startet die Berechnung der feff.inp-Datei mit den angegebenen Daten. atp_mol| Select an atp file for formatting the output file for this molecule from the menu below.| Seleccionar un fichero atp usando el menu abajo para specificar el formato del fichero de salida.| Sélectionner un fichier ATP pour définir un format pour le fichier de sortie pour cette molécule avec le menu ci-dessous.| Wähle eine atp-Datei zur Formatierung des betreffenden Moleküls. mol_x| The x coordinates of the atoms go in this column| Esta columna es para los coordinatos x de los atomos| Les coordonnées selon x vont dans cette colonne.| Diese Spalte enthält die x-Koordinaten der Atome. mol_y| The y coordinates of the atoms go in this column| Esta columna es para los coordinatos y de los atomos| les coordonnées selon y vont dans cette colonne.| Diese Spalte enthält die y-Koordinaten der Atome. mol_z| The z coordinates of the atoms go in this column| Esta columna es para los coordinatos z de los atomos| Les coordonnées selon z vont dans cette colonne.| Diese Spalte enthält die z-Koordinaten der Atome. mol_tag| Insert the unique site tags in this column. The tag defaults to the element symbol and is used to indicate the central atom.| Inserte un codigo de sitio en esta columna. En su absencia, el codigo es asignado el valor de el elemento y es usado para indicar el atomo central.| Insérez le mot d'identification pour ce site dans cette colonne. Si Atoms ne rencontre pas ce mot, le symbole atomique est utilisé. Atoms utilise ce mot pour l'identification de l'atome central dans la liste.| Diese Spalte enthält die (eindeutigen) Bezeichnungen der einzelnen Atomlagen. Voreingestellt ist das Elementsymbol, indiziert mit einer Laufzahl. mol_skip| Atoms selected by clicking on the buttons in this column will not be written to the output file.| Los atomos seleccionados con estes botones radios no seran escribados al fichero de salida.| Les atomes sélectionnés avec ce bouton ne seront pas écrits dans le fichier pour FEFF.| Atome die hier ausgewählt wurden, werden nicht in die Ausgabedatei geschrieben. apply_skip| Click here to apply you skip rules.| Pressione aqui para applicar sus reglas de saltar .| Cliquer ici pour appliquer vos règles de sélection.| Durch drücken dieses Knopfes die von Ihnen gewählten Auslassungsregeln angewandt. dismiss_skip| Dismiss skip window| Dismiss skip window| Enlève la fenêtre de sélection.| Schließe Auswahl-Fenster dismiss_sites| Dismiss sites table| Dismiss sites table| Enlève la table des sites.| Fertig mit Atomlagentabelle set_site_color| Click here to select a new color.| Click here to select a new color.| Cliquer ici pour sélectionner une nouvelle couleur.| Hier können Sie eine neue Farbe auswählen. output_files| Select an output file format from the menu.| Select an output file format from the menu.| Selectionne un format pour le fichier de sortie depuis le menu.| Angabe des gewünschten Dateiausgabeformates. dump_dismiss| Dismiss display frame| Dismiss display frame| Retire la fenêtre d'affichage.| Lösche aktuelle Darstellung dump_save| Save contents of display frame.| Save contents of display frame.| Sauve le contenu de la fenêtre d'affichage.| Speichere den Bildschirminhalt. dump_run| Run FEFF using the contents of the display frame. Note: this does not currently work.| Run FEFF using the contents of the display frame. Note: this does not currently work.| Lance FEFF avec le contenu de la fenêtre d'affichage. Note: ça ne marche pas encore...| Starte FEFF mit den dargestellten Daten. Anmerkung: Diese Option ist z.Zt. noch nicht möglich. valence| Enter the formal valence symbol in this column.| Enter the formal valence symbol in this column.| Entrez le symbole formel de la valence dans cette colonne.| Diese Spalte enthält die Angabe der formalen Valenz der Gitteratome. B| Enter the value of the thermal sphere in this column.| Enter the value of the thermal sphere in this column.| Entrez la valeur de la sphere thermique dans cette colonne.| Diese Spalte enthält die isotropen Temperaturfaktoren. Bx| Enter the x values of the thermal ellispoid in this column.| Enter the x values of the thermal ellispoid in this column.| Entrez la valeur x de l'ellipsoide thermique dans cette colonne.| Tragen Sie in diese Spalte die x-Komponente der anisotropen Temperaturfaktoren ein. By| Enter the y values of the thermal ellispoid in this column.| Enter the y values of the thermal ellispoid in this column.| Entrez la valeur y de l'ellispoide thermiqus dans cette colonne.| Tragen Sie in diese Spalte die x-Komponente der anisotropen Temperaturfaktoren ein. Bz| Enter the z values of the thermal ellispoid in this column.| Enter the z values of the thermal ellispoid in this column.| Entrez la valeur z de l'ellipsoide thermale dans cette colonne.| Tragen Sie in diese Spalte die x-Komponente der anisotropen Temperaturfaktoren ein. color| Select site colors in this column.| Select site colors in this column.| Sélectionner les couleurs pour le site.| In dieser Spalte sind die Farbeinstellungen auszuwählen. file| Use this column to specify an auxiliary file for this site.| Use this column to specify an auxiliary file for this site.| Utilisez cette colonne pour spécifier un fichier auxiliaire pour ce site.| Mit dieser Spalte kann eine Hilfsdatei für die betreffende Atomlage generiert werden. lauch_apt| Press here to open a window with the ATOMS Periodic Table.| Press here to open a window with the ATOMS Periodic Table.| Press here to open a window with the ATOMS Periodic Table.| Öffnet das in ATOMS integrierte Periodensystem. plotter_next |Next command in history |Next command in history |Next command in history |Next command in history plotter_previous |Previous command in history |Previous command in history |Previous command in history |Previous command in history plotter_read |Fetch a file name for the read_data command |Fetch a file name for the read_data command |Fetch a file name for the read_data command |Fetch a file name for the read_data command plotter_unzoom |Unzoom the plot |Unzoom the plot |Unzoom the plot |Unzoom the plot plotter_zoom |Zoom the plot using the cursor |Zoom the plot using the cursor |Zoom the plot using the cursor |Zoom the plot using the cursor plotter_command |Enter an ifeffit command in the space and click the enter button to execute that command. The up and down arrows scroll through the history. |Enter an ifeffit command in the space and click the enter button to execute that command. The up and down arrows scroll through the history. |Enter an ifeffit command in the space and click the enter button to execute that command. The up and down arrows scroll through the history. |Enter an ifeffit command in the space and click the enter button to execute that command. The up and down arrows scroll through the history. outfiles| Choose an output file type from this list.| Choose an output file type from this list.| Choose an output file type from this list.| Choose an output file type from this list. run_powder |Run Powder |Run Powder |Run Powder |Run Powder powder_energy |Enter a photon energy in the space or select a line energy from the menu below. You can also enter a wavelength in angstroms. |Enter a photon energy in the space or select a line energy from the menu below. You can also enter a wavelength in angstroms. |Enter a photon energy in the space or select a line energy from the menu below. You can also enter a wavelength in angstroms. |Enter a photon energy in the space or select a line energy from the menu below. You can also enter a wavelength in angstroms. powder_order |Enter the maximum order of reflection of the calculation in the space to the left. |Enter the maximum order of reflection of the calculation in the space to the left. |Enter the maximum order of reflection of the calculation in the space to the left. |Enter the maximum order of reflection of the calculation in the space to the left. powder_plot |A simulated powder scan is displayed in this space. The calculation is made with complex anomalous corrections for all atoms in the crystal. |A simulated powder scan is displayed in this space. The calculation is made with complex anomalous corrections for all atoms in the crystal. |A simulated powder scan is displayed in this space. The calculation is made with complex anomalous corrections for all atoms in the crystal. |A simulated powder scan is displayed in this space. The calculation is made with complex anomalous corrections for all atoms in the crystal. none |Suppress the use of anomalous scattering corrections. |Suppress the use of anomalous scattering corrections. |Suppress the use of anomalous scattering corrections. |Suppress the use of anomalous scattering corrections. thickness |Enter the sample thickness in this space. This is used to approximate the absorption correction. |Enter the sample thickness in this space. This is used to approximate the absorption correction. |Enter the sample thickness in this space. This is used to approximate the absorption correction. |Enter the sample thickness in this space. This is used to approximate the absorption correction. absen |You can specify an energy for the absorption calculation in the adjacent space or leave it blank to use the absorption energy of the element chosen as the central atom. |You can specify an energy for the absorption calculation in the adjacent space or leave it blank to use the absorption energy of the element chosen as the central atom. |You can specify an energy for the absorption calculation in the adjacent space or leave it blank to use the absorption energy of the element chosen as the central atom. |You can specify an energy for the absorption calculation in the adjacent space or leave it blank to use the absorption energy of the element chosen as the central atom. plot_bindings |Click mouse-1 on the canvas to plot using the external plotter or click mouse-3 to overplot. |Click mouse-1 on the canvas to plot using the external plotter or click mouse-3 to overplot. |Click mouse-1 on the canvas to plot using the external plotter or click mouse-3 to overplot. |Click mouse-1 on the canvas to plot using the external plotter or click mouse-3 to overplot. dump_preserve |Normally this frame is reused for each new output file, but clicking here will cause a new frame to be generated next time. |Normally this frame is reused for each new output file, but clicking here will cause a new frame to be generated next time. |Normally this frame is reused for each new output file, but clicking here will cause a new frame to be generated next time. |Normally this frame is reused for each new output file, but clicking here will cause a new frame to be generated next time. horae-071~svn536/attic/language/sgb.dat0000644000175000017500000002206510103452650016775 0ustar segresegre-Triclinic| Triclinic| Triclinico| Triclinique| Triklin -Monoclinic| Monoclinic| Monoclinico| Monoclinique| Monoklin -Orthorhombic| Orthorhombic| Rombico| Orthorhombique| Orthorhombisch -Tetragonal| Tetragonal| Tetragonal| Tétragonale| Tetragonal -Trigonal| Trigonal| Trigonal| Trigonale| Trigonal -Hexagonal| Hexagonal| Hexagonal| Hexagonale| Hexagonal -Cubic| Cubic| Cubico| Cubique| Kubisch -MouseLInsert| Mouse-1 to insert this symbol.| Mouse-1 para insertar este simbolo.| Souris-1 pour insérer ce symbole.| Fügen Sie dieses Symbol mit Hilfe der Maus ein. -MouseLDisplay| Mouse-1 to display space group| Mouse-1 para mostrar al grupo espacial| Souris-1 pour voir ce groupe de symétrie| Mit dem linken Mausbutton zeigen Sie das Raumgruppensymbol an -MouseADisplay| Any mouse button for groups of this class.| Cualquier boton de raton para grupos de esta clase.| Cliquez ici pour choisir un groupe.| Zur Auswahl einer Gruppe dieser Klasse können Sie jeden Mausbutton nutzen. -RestoreMsg| Restore the initial symbol:| Restorar el simbolo inicial:| Remettre le symbole initial:| Gehe zurück zu ursprünglichem Symbol: -DismissMsg| Dismiss the space group browser.| Descartar el browser the grupos espaciales.| Fermer le répertoire des groupes de symétrie.| Verlasse das Raumgruppen-Menü. -Groups| groups| grupos| les groupes| Gruppen -MouseLR| Mouse-1=insert Mouse-3=describe| Mouse-1=inserte Mouse-3=describa| Souris-1=insérer Souris-3=décrire| Maus(L) = einfügen, Maus(R) = Erklärung -BackScreen| Return to the previous screen.| Volver a la pantalla anterior.| Retourner à la page antérieure.| Wechsel zum vorhergehenden Fenster. -Number| Number| Numero| Numéro| Nummer -NumberDesc| Space group index from ITC| Indice de grupo espacial basado en ITC| Indice de groupe de symétrie en ITC| Raumgruppenindex nach ITC -Schoenflies| Schoenflies| Schoenflies| Schoenflies| Schoenflies -SchoenfliesDesc| Schoenflies notation| Notacion de Schoenflies| Notation de Schoenflies| Schoenflies-Notation -Full| Full symbol| Simbolo completo| Symbole complet| Vollständige Symbole -FullDesc| Symbol denoting complete symmetries| Symbol que denota simetrias completas| Symbole décrivant complètement les symétries| Dieses Symbol beschreibt die vollständige Symmetrie -NewSymbol| New symbol| Simbolo nuevo| Symbole nouveau| Neues Symbol -NewSymbolDesc| Symbol using \"e\" for the glide plane| Simbolo \"e\" para plano de deslizamiento| Symbole utilisant \"e\" pour le plan de glissement| Gleitspiegelebene durch Symbol \"e\" bezeichnet -Thirtyfive| 1935 symbol| Simbolo 1935| Symbole de 1935| 1935´er Symbol -ThirtyfiveDesc| Symbol from the 1935 edition of ITXC| Simbolo de la edicion 1935 de ITXC| Symbole de l'édition de ITXC de 1935| Symbol nach dem ITXC-System (1935) -Shorthand| Shorthand| Abreviacion| Abréviation| Abkürzung -ShorthandDesc| Special nicknames for certain space groups| Nombres especialies por algunos grupos| Noms spéciaux pour certains groupes| Spezielle Abkürzungen für diese Raumgruppen: -Settings| Settings| Anotaciones| Settings| Aufstellungen -SettingsDesc| Symbols for alternate settings| Simbolos para anotaciones alternativas| Symbole pour les réglages alternant| Symbole für alternative Aufstellungen -Short| Short symbols| Simbolos cortos| Symboles courts| Kurzsymbol -ShortDesc| Short symbols for alternate settings| Simbolos cortos para anotaciones alternativas| Symboles courts pour les réglages alternant| Kurz-Symbole für alternative Aufstellungen -TopTop| Select a crystal class to display all space groups within that class.| Seleccione una clase de cristal para recibir todos los grupos espaciales dentro de esa clase.| Choisissez une classe pour voir tous ses groupes d'espace.| Wählen Sie eine Kristallklasse aus, um alle zu dieser Klasse gehörenden Raumgruppe anzuzeigen. -ViewCurrent| View current group:| Ver el grupo actual:| Voir le groupe courant:| Betrachte aktuelle Raumgruppe: -ClassTop| Space group listing:| Lista de grupos espaciales:| Liste des groupes de symétrie:| Liste der Raumgruppen: -GroupTop| Various symbols which may be used to describe space group:| Simbolos varios que pueden ser usados para describir grupo espacial:| Différents symboles qu'on peut utiliser pour décrire un groupe de symétrie:| Zur Beschreibung dieser Gruppe können verschiedene Symbole genutzt werden: -Note| Note:| Nota:| Note:| Anmerkung: -SettingsMon| The first three settings are for the b axis and beta angle unique. The next three are for the c axis and gamma angle unique. The final three are for the a axis and alpha angle unique. Within each group, the three choices are the possible choices of axes. Atoms has no a priori way of knowing the correct setting for your data.| Los primeros tres valores son para el eje b y el angulo beta unicamente. Los proximos tres son para el eje c y el angulo gamma unicamente. Los tres finales son para el eje a y el angulo alpha unicamente.Dentro de cada grupo, las tres opciones son las opciones posibles para los ejes. Atoms no tiene manera alguna de adivinar cuales son los valores correctos para sus datos.| Les trois premières entrées sont pour l'axe b et l'angle béta, les trois suivantes sont pour l'axe c et l'angle gamma, les trois dernières pour l'axe a et l'angle alpha. Dans chaque groupe les trois choix sont les choix possibles d'axes. Atoms ne peut pas corriger les entrées non valides.| Die ersten drei Aufstellungen nehmen eine gleiche Zellachse b und einen gleichen Winkel Beta an, die folgenden drei entsprechend gleiche Achsen c und Winkel Gamma. Die letzten drei Aufstellungen schließlich nehmen gleiche Zellachsen a und Winkel Alpha an. Innerhalb jeder dieser Gruppen sind die bestehenden drei Möglichkeiten die möglichen Wahlen der Achsen. Atoms hat jedoch keine Möglichkeit zu entscheiden, welche Aufstellung in Ihrem Fall die richtige ist. -SettingsOrt| The five additional settings correspond to the five additional ways of setting a coordinate system in 3-space. They correspond to permutations of ba-c, cab, -cba, bca, and a-cb away from the standard setting, abc. Atoms has no a priori way of knowing the correct setting for your data.| Las cinco definiciones siguientes corresponden a las cinco maneras adicionales de definir el sistema de coordenadas en 3-dimensiones. Estas correspondend a permutaciones de ba-c, cab, -cba, bca, y a-cb de la definicion estandard, abc. Atoms no tiene manera alguna de adivinar la definicion correcta para sus datos.| Les cinq définitions suivantes correspondent aux cinq façons différentes de définir un espace à trois dimensions. Ils correspondent aux permutations ba-c, cab, -cba, bca et a-cb de la définition standard abc.Atoms ne sait pas corriger les définitions incorrectes.| Die fünf zusätzlichen Aufstellungen gehören zu den fünf weiteren Möglichkeiten, ein Koordinatensystem im dreidimensionalen Raum aufzuspannen. Dies entspricht den Permutationen ba-c, cab, -cba, bca und a-cb der Grundaufstellung abc. Atoms kann jedoch nicht entscheiden, welche Aufstellung für Ihr Problem die richtige ist. -SettingsTet| C and F centered tetragonal cells are related to the standard cells by a 45 degree rotation in ab plane and a doubling of the cell volume. Atoms has no a priori way of knowing the correct setting for your data.| Celdas tetragonales de tip C y F estan relacionadas con la celda estandard por una rotacion de 45 grados en el plano ab y el aumento al doble del volumen de la celda. Atoms no tiene manera alguna de adivinar la definicion correcta para sus datos.| Les mailles tétragonales C et FC sont reliées aux mailles standards par une rotation de 45 degrés dans le plan ab et par le doublement du volume de maille. Atoms ne peut pas corrigé les entrées non valides.| C- und F-zentrierte tetragonale Zellen leiten sich von der regulären Aufstellung durch eine Rotation um 45° in der ab-Ebene und Verdopplung des Zellvolumens ab. Atoms hat jedoch keine Möglichkeit zu entscheiden, welche Aufstellung für Ihr Problem die korrekte ist. -SettingsRho| You may use the rhombohedral parameters, in which case you must specify a and alpha. You may also use the trigonal parameters in which case you must specify a and c. The trigonal representation has three times the volume of the rhombohedral representation. Atoms has no a priori way of knowing the correct setting for your data.| Ud. puede usar los parametoros rombicos, pero debe especificar a y alpha. Ud. puede tambien usar los parameros trigonales pero debe especificar a y c. La representacion trigonal tiene tres veces el volumen de la representacion rombica. Atoms no tiene manera alguna de adivinar la definicion correcta para sus datos.| Vous pouvez utiliser les paramètres rhomboédriques, dans ce cas spécifier a et alpha. Vous pouvez aussi utiliser les paramètres de maille trigonale, dans ce cas utiliser a et c. la Représentation trigonale a trois fois le volume de la représentation rhombohédrique.| Sie können die rhombohedrischen Parameter werden, dann müssen Sie allerdings a and alpha eingeben. Alterntiv können Sie auch die trigonalen Parameter verwenden und somit a and c eingeben. Die trigonale Aufstellung hat das dreifache Zellvolumen der rhombohedrischen Aufstellung. Atoms hat keine Präferenz für die Zellaufstellung Ihrer Daten. horae-071~svn536/attic/language/file-dialog.dat0000644000175000017500000000164610103452650020400 0ustar segresegre-DirLBCaption| Directories| Directorios| Répertoires| Verzeichnisse -FileLBCaption| Files| Ficheros| Fichiers| Dateien -FileEntryLabel| Filename:| Nombre de Fichero:| Nom du Fichier:| Dateiname: -PathEntryLabel| Pathname:| Nombre del camino:| Nom du Chemin:| Pfadangabe: -FltEntryLabel| Filter:| Filtro:| Filtre:| Filter: -ShowAllLabel| Show All| Mostrar todos| Montrer tout| Zeigt Alles -OKButtonLabel| OK| OK| OK| OK -RescanButtonLabel| Rescan| Rescan| Recharger| erneutes Durcgsuchen -CancelButtonLabel| Cancel| Cancelar| Annuler| Abbrechen -EDlgTitle| File does not exist!| Este fichero no existe!| Ce fichier n'existe pas!| Datei existiert nicht! -EDlgText| You must specify an existing file. (\$filename not found)| Tiene que especificar un fichero que existe. (\$filename no existe)| Vous devez spécifier un fichier qui existe déjà. (\$filename n'existe pas)| Sie müssen eine existierende Datei angeben. (\$filename not found) horae-071~svn536/attic/language/language.script0000644000175000017500000002250610103452650020541 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## This program is copyright (c) 1999 Bruce Ravel ## ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## Time-stamp: <99/04/20 22:00:15 bruce> ###################################################################### ## This program generates the language files used in Atoms and TkAtoms ## from database files. The database files are flat text. Record are ## separated by newlines, fields are separated by vertical bar (|) and ## newlines in fields are represented by control-K. The fields are: ## hash-key | english | spanish | french ## More fields can be added. ## ## There are several database files -- I broke all the language data ## up into managable pieces. All the data gets written to a single ## (tk)atomsrc.?? file -- one for each language. ###################################################################### ## Code: ##use strict; # use strict doesn't seem to play well ##no strict qw/refs/; # with all the eval's I use use Data::Dumper; use File::Spec; use IO::File; #use diagnostics; my $cvs_info = '$Id: language.PL,v 1.9 2000/03/30 08:11:11 bruce Exp $ '; my $cvs_version = (split(' ', $cvs_info))[2] || "pre_release"; my $thisdir = &identify_self; print STDOUT "Language file generation tool version $cvs_version for Atoms3.0beta9", $/; ## the anon array contains the file extension and the index of the ## language in the database files my %lingos = ("english" => ["en", 1], "spanish" => ["sp", 2], "french" => ["fr", 3], "german" => ["ge", 4], ); my $sep = '\|'; # field separator in database files #gaby# my $sep = ';'; # field separator in database files my $nl = "\013"; #' '; # newline token (control-K, ascii 13) my @hashes = ("labels", "dialogs", "help", "file-dialog", "sgb", "messages", "config"); my %written; # this is a counter my $header; # read the tkatomsrc header from __DATA__ $header = '# -*- mode: cperl -*-'; $header .= "$/# Language file generation tool, version $cvs_version$/"; while () { $header .= $_; }; my %fh = (); ## open a file for each language and write out the header foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; my $file = "tkatomsrc." . $ext; #$file = File::Spec -> catfile($thisdir, 'language', $file); $file = File::Spec -> catfile($thisdir, $file); $fh{$ext} = IO::File -> new(); my $fh = $fh{$ext}; open ($fh, ">$file") or die "Failed to open $file for writing: $!"; print $fh $header; }; ## open each database file and parcel out each language's entries into ## a hash named for the language. The purpose of the eval's is to ## construct names of hashes on the fly. This allows me to not know ## in advance what languages are in the data files. (Well, that is ## not strictly true -- I have to maintain %lingos by hand.) print STDOUT " Reading language data for TkAtoms", $/; foreach my $hash (@hashes) { my $file = $hash . ".dat"; #gaby# my $file = "table." . $hash; #$file = File::Spec -> catfile($thisdir, 'language', $file); $file = File::Spec -> catfile($thisdir, $file); open DAT, "$file" or die $!; while () { next if /^\s*$/; my @line = split($sep, $_); #gaby# shift @line; foreach my $i (0 .. $#line) { # clean up white space at ends $line[$i] =~ s/^\s+//; # of words and convert the ^K $line[$i] =~ s|$nl|$/|g; # characters to $/ $line[$i] =~ s/\s+$//; }; foreach my $lang (keys %lingos) { # load up hashes for each language my $index = $lingos{$lang}->[1]; eval "\$$lang\{\'$line[0]\'\} = \"$line[$index]\";"; }; }; close DAT; ## now dump the hashes to their appropriate data files using ## Data::Dumper. This, too, requires the use of eval's. foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; unless ($written{$lang}) { ++$written{$lang}; printf STDOUT " Writing %-7s file : %15s$/", $lang, "tkatomsrc.$ext"; }; my $ref; eval "\$ref = \\\%$lang;"; # dump each hash to each language file my $hash_dump = Data::Dumper->Dump([$ref], [$hash]); eval "undef \%$lang"; undef $ref; my $fh = $fh{$ext}; ## having to change file_dialog to file-dialog was an unfortunate ## aspect of switching to Gaby for managing these databases $hash_dump =~ s/file-dialog/file_dialog/g; print $fh $hash_dump, $/; }; }; foreach my $lang (keys %lingos) { # close 'em up my $ext = $lingos{$lang}->[0]; my $fh = $fh{$ext}; print $fh $/, "1;", $/; close $fh; }; #################################################################### ## now write out the atomsrc.?? files. The procedure is the same as ## above. ## open a file for each language and write out the header foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; my $file = "atomsrc." . $ext; #$file = File::Spec -> catfile($thisdir, 'language', $file); $file = File::Spec -> catfile($thisdir, $file); my $fh = $fh{$ext}; open $fh, ">$file" or die $!; print $fh $header; }; print STDOUT " Reading language data for Atoms", $/; my $file = "messages.dat"; #gaby# my $file = "table.messages"; #$file = File::Spec -> catfile($thisdir, 'language', $file); $file = File::Spec -> catfile($thisdir, $file); open DAT, "$file" or die $!; while () { next if /^\s*$/; my @line = split($sep, $_); #gaby# shift @line; foreach my $i (0 .. $#line) { # clean up white space at ends $line[$i] =~ s/^\s+//; # of words and convert the ^K $line[$i] =~ s|$nl|$/|g; # characters to $/ $line[$i] =~ s/\s+$//; $line[$i] =~ s/\"/\"/; #gaby# $line[$i] =~ s/\n$//; }; foreach my $lang (keys %lingos) { my $index = $lingos{$lang}->[1]; eval "\$$lang\{\'$line[0]\'\} = \"$line[$index]\";"; }; }; close DAT; %written = (); foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; unless ($written{$lang}) { ++$written{$lang}; printf STDOUT " Writing %-7s file : %15s$/", $lang, "atomsrc.$ext"; }; my $ref; eval "\$ref = \\\%$lang;"; my $hash_dump = Data::Dumper->Dump([$ref], [qw/messages/]); eval "undef \%$lang"; undef $ref; my $fh = $fh{$ext}; print $fh $hash_dump, $/; }; foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; my $fh = $fh{$ext}; print $fh $/, "1;", $/; close $fh; }; sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; __DATA__ ###################################################################### ## Atoms language configuration file ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for atoms or for tkatoms. ## This file is read after atoms starts running. The contents of this ## file are used to fill in labels on the screen, messages in help ## balloons, and other uses of text in the programs. ## ## To make another language file, copy this file to "(tk)atomsrc.??" ## where ?? is a two letter symbol for your language. Translate all ## of the hash values (but NOT the keys) and add an entry to the ## %languages hash in Atoms.pm for the new language. And please send ## your translation to Bruce Ravel so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example from the "help" hash. Pardon my crappy language ## skills. Note that the key doesn't get translated, only the value -- ## that is very important! ## ## English: ## 'add' => ## "Add one more site to the list of unique crystallographic sites", ## ## Spanish: ## 'add' => ## "Ponga un otro sitio en la lista de sitios crystalograficos", ## ## French: 'add' => ## "Placez une autre site au liste des uniques sites cristalographiques", #################################################################### ## code: horae-071~svn536/attic/language/Makefile.PL0000644000175000017500000000132610103452650017477 0ustar segresegreuse ExtUtils::MakeMaker; ## If this is being installed with Atoms of with Ifeffit, then ## $ENV{INSTALLING_WITH} will be set by Atoms' topmost Makefile.PL. my $blib; SWITCH : { $blib = "blib", last SWITCH if (not $ENV{INSTALLING_WITH}); $blib = "../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'atoms'); $blib = "../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'horae'); $blib = "../../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'ifeffit'); }; WriteMakefile( 'NAME' => 'AtomsLanguage', 'VERSION' => '2004.01.14', 'PM' => { 'atomsrc.en' => "$blib/lib/Xray/lib/atomsrc.en", 'tkatomsrc.en' => "$blib/lib/Xray/lib/tkatomsrc.en", }, ); horae-071~svn536/attic/language/tkatomsrc.en0000644000175000017500000010550110103452650020060 0ustar segresegre# -*- mode: cperl -*- # Language file generation tool, version 1.9 ###################################################################### ## Atoms language configuration file ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for atoms or for tkatoms. ## This file is read after atoms starts running. The contents of this ## file are used to fill in labels on the screen, messages in help ## balloons, and other uses of text in the programs. ## ## To make another language file, copy this file to "(tk)atomsrc.??" ## where ?? is a two letter symbol for your language. Translate all ## of the hash values (but NOT the keys) and add an entry to the ## %languages hash in Atoms.pm for the new language. And please send ## your translation to Bruce Ravel so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example from the "help" hash. Pardon my crappy language ## skills. Note that the key doesn't get translated, only the value -- ## that is very important! ## ## English: ## 'add' => ## "Add one more site to the list of unique crystallographic sites", ## ## Spanish: ## 'add' => ## "Ponga un otro sitio en la lista de sitios crystalograficos", ## ## French: 'add' => ## "Placez une autre site au liste des uniques sites cristalographiques", #################################################################### ## code: $labels = { 'krypton' => 'Kr', 'alpha' => 'Alpha', 'beta' => 'Beta', 'gamma' => 'Gamma', 'B' => 'B', 'save_input' => 'Save Input File', 'plot_menu' => 'Plot', 'plotter_zoom' => 'Zoom', 'mcmaster_corr' => 'Normalization correction', 'adb_dldir' => 'ADB download directory', 'core' => 'Core', 'unit_edge' => 'Unit edge length', 'nitrogen' => 'N2', 'z' => 'Z', 'write_template_8' => 'Write FEFF8 template', 'unselect_skip' => 'Unselect all skip sites', 'clear_menu' => 'Clear', 'nsites' => 'Number of Sites:', 'emin' => 'Emin', 'mol_skip_rules' => 'Molecule: Skip Rules', 'run_dafs' => 'Run DAFS', 'adb_header' => 'Files in the Atoms Data Base', 'title' => 'Titles:', 'atoms_description' => 'Atoms: make atomic clusters from crystallographic data', 'thickness' => 'Thickness', 'yes' => 'Yes', 'energy_grid' => 'Energy Grid', 'a' => 'A', 'dismiss' => 'Dismiss', 'display' => 'Display Frame', 'help_menu' => 'Help', 'twotheta_axis' => '2theta', 'valence' => 'Valence', 'file_dialog' => 'Open Atoms input file', 'file' => 'File', 'load_input' => 'Open input file', 'order' => 'Max Order', 'i0_corr' => 'I0 correction', 'load_data' => 'Open data file', 'insert_shift' => 'Insert shift vector', 'skip' => 'Skip', 'tag' => 'Tag', 'y' => 'Y', 'clear_atoms' => 'Clear Atoms', 'absen' => 'Energy', 'atoms_validate' => 'Validate', 'absorption_description' => 'Absorption: Calculations using tables of X-ray absorption cross sections.', 'color' => 'Color', 'load_database' => 'Load from database', 'shift' => 'Shift Vector:', 'fill_gases' => 'I0 Fill Gases', 'plotter_unzoom' => 'Unzoom', 'add' => 'Add 1 Site', 'ok' => 'OK', 'pref_menu' => 'Preferences', 'pref_col' => 'Configure colors', 'preserve' => 'Preserve', 'run_powder' => 'Run Powder', 'rmax' => 'Cluster Size:', 'c' => 'C', 'adb_dling' => 'Downloading file', 'clear_lattice' => 'Clear Unit Cell', 'load_adb' => 'Open ADB file', 'skip_matching' => 'matching', 'plotter_command' => 'Command:', 'back' => 'Back', 'restore' => 'Restore', 'explain_skip' => 'Set rules for skipping entire catagories of sites', 'skip_elements' => 'elements', 'reflection' => 'Reflection', 'self_amp' => 'Self-absorption amplitude', 'abs_units' => 'Absorption Units', 'powder_description' => 'Powder: simulate powder diffraction data', 'save_dafs_ps' => 'Save Postscript', 'save_dialog' => 'Save output file', 'space_browse' => 'Browse Space Groups', 'help_atoms' => 'Help with Atoms', 'quit' => 'Quit', 'total_abs' => 'Total absorption', 'write_template_6' => 'Write FEFF6 template', 'edge_step' => 'Edge step', 'intensity_axis' => 'Int.', 'skip_sites' => 'Skip all sites with', 'Bz' => 'Bz', 'overplot' => 'Overplot data with Ifeffit', 'molecule_description' => 'Molecule: Generate FEFF input files from molecule data', 'created_by' => 'This file was created by', 'Bx' => 'Bx', 'plotter_description' => 'simple interface to Ifeffit', 'tkatoms_title' => 'TkAtoms', 'not_written' => 'This program has not yet been written.', 'clear_powder' => 'Clear Powder', 'pref_fon' => 'Configure fonts', 'plotter_cursor' => 'Cursor', 'remove' => 'Remove', 'save_data_message' => 'Save the current data before exiting?', 'site_aux_file' => 'Auxilliary File', 'run_molecule' => 'Run Molecule', 'save_data' => 'Save?', 'edge' => 'Edge:', 'newplot' => 'Plot data with Ifeffit', 'density' => 'Specific gravity', 'emax' => 'Emax', 'unique' => 'Unique Crystallographic Sites', 'space' => 'Space Group', 'clear_all' => 'Clear All', 'dafs_description' => 'DAFS: simulate energy dependent anomalous diffraction', 'run_feff' => 'Run FEFF', 'estep' => 'Estep', 'clear_absorption' => 'Clear Absorption Data', 'pref_var' => 'Configure variables', 'occ' => 'Occ.', 'plotter_previous' => 'Previous', 'b' => 'B', 'about_atoms' => 'About Atoms', 'mol_format' => 'Molecule: Data File Format', 'energy_axis' => 'Energy (eV)', 'skip_rules' => 'Select skip rules', 'no_feff_yet' => 'Running Feff from within TkAtoms is not yet possible.', 'sum_sigma' => 'Sum of sigma^2 terms', 'save_absorption' => 'Save absorption calculation', 'mol_format_explain' => 'Choose the input file format', 'outfiles' => 'Output file types', 'space_validate' => 'Validate Cell', 'download_adb' => 'Download ADB files', 'data_resources' => 'Data Resources', 'energy' => 'Energy:', 'plotter_read' => 'Read Data', 'elem' => 'Elem.', 'save_dafs_data' => 'Save DAFS Data', 'save' => 'Save', 'adb_dldirname' => 'Download directory:', 'adb_dlnum' => 'Files in database:', 'data' => 'Data', 'x' => 'X', 'choose_line' => 'Line energies', 'plotter_next' => 'Next', 'self_sigma' => 'Self-Absorption correction', 'abs_length' => 'Absorption length', 'site_table' => 'Sites Table', 'argon' => 'Ar', 'clear_dafs' => 'Clear DAFS', 'clear_molecule' => 'Clear molecule data', 'run_atoms' => 'Run Atoms', 'apply' => 'Apply', 'dump' => 'Dump data', 'sg_browser' => 'Space Group Browser', 'no' => 'No', 'clear_site' => 'Clear', 'data_menu' => 'Data', 'skip_re' => '(regular expression)', 'plotter_enter' => 'Enter', 'skip_numeric' => '(numeric value)', 'By' => 'By', 'run_absorption' => 'Run Absorption', 'skip_tags' => 'tags' }; $dialogs = { 'no_shift' => ', does not need a shift vector.', 'cell_ok' => 'Cell is OK', 'no_calculation' => 'You have not yet made a DAFS calculation.', 'invalid_edge' => 'You have entered an invalid value for the absorption edge. It has been reset to its default.', 'warning_title' => 'TkAtoms Warning', 'atoms_ok' => 'These keyword values are ok.', 'not_a_site' => 'You did not select a valid site.', 'not_a_group' => 'You have specified an unknown space group symbol.', 'no_molecule_data' => 'You have not read in any molecule data.', 'no_such_file_1' => 'The file you requested,', 'invalid_gas' => 'The fill gas values must be between 0 and 1. The incorrect value will be reset to 0.', 'no_such_file_2' => ', could not be found.', 'invalid_gas_sum' => 'The fill gas values must sum to less than 1. All three values will be reset to 0.', 'no_absorption' => 'Absorption calculations are unreliable for very low energies. They cannot be made for your chosen edge and central atom.', 'no_space_group' => 'You have not yet specified a space group symbol.', 'info_title' => 'TkAtoms Message' }; $help = { 'save_dafs_ps' => 'Save the DAFS canvas as a postscript file.', 'krypton' => 'Volume percentage of krypton in I0. The gasses in I0 are used to calculate the I0 correction and indicate that the self- absorption correction should be calculated also.', 'alpha' => 'Alpha is the angle between B and C', 'atp_mol' => 'Select an atp file for formatting the output file for this molecule from the menu below.', 'quit' => 'Quit Atoms', 'beta' => 'Beta is the angle between A and C', 'space_browse' => 'Click here to use the space group browser.', 'total_abs' => 'The number to the left is an approximation of the total absorption of your material. The inverse of that number is one absorption length.', 'gamma' => 'Gamma is the angle between A and B', 'B' => 'Enter the value of the thermal sphere in this column.', 'alchemy' => 'Enabling this button causes TkAtoms to write a ball-and-stick file in the alchemy format.', 'edge_step' => 'The number to the left is an approximation of the change in absorption crossing the edge. The inverse of this number is the sample thickness which will give an edge step of 1 in a transmission experiment.', 'plotter_zoom' => 'Zoom the plot using the cursor', 'mcmaster_corr' => 'The number to the left is an approximation of the correction to the error in your data introduced by edge step normalization.', 'geom' => 'Enabling this button causes TkAtoms to write a geom.dat file for use by feff\'s pathfinder.', 'core' => 'Choose this central atom by checking its radiobutton.', 'dump_dismiss' => 'Dismiss display frame', 'Bz' => 'Enter the z values of the thermal ellispoid in this column.', 'nitrogen' => 'Volume percentage of nitrogen in I0. The gasses in I0 are used to calculate the I0 correction and indicate that the self- absorption correction should be calculated also.', 'z' => 'Insert fractional coordinates in the `z\' direction in this column', 'plot_bindings' => 'Click mouse-1 on the canvas to plot using the external plotter or click mouse-3 to overplot.', 'Bx' => 'Enter the x values of the thermal ellispoid in this column.', 'henke' => 'Use the tables of anomalous scattering factors compiled by Henke, Gullikson, and Davis', 'progress_meter' => 'During the DAFS calculation, this meter indicates the progress of the calculation. When the calculation is finished, the bar is filled to the top.', 'valance_dn' => 'Decrement this valance value.', 'symmetry' => 'Enabling this button causes TkAtoms to write a file contining the symmetry operations for this space group.', 'xyz' => 'Enabling this button causes TkAtoms to write a ball-and-stick file in the xyz format.', 'apply_skip' => 'Click here to apply you skip rules.', 'output_files' => 'Select an output file format from the menu.', 'chantler' => 'Use the tables of anomalous scattering factors calculated by C.T. Chantler.', 'set_site_color' => 'Click here to select a new color.', 'lauch_apt' => 'Press here to open a window with the ATOMS Periodic Table.', 'remove' => 'Remove this site from the list', 'mol_x' => 'The x coordinates of the atoms go in this column', 'dafs_plot' => 'The energy dependence of the form factor is displayed in this space. The form factor is calculated with the complex anomalous corrections for all atoms in the crystal.', 'emin' => 'This number is subtracted from the edge energy to provide the lower bound on the calculation.', 'feff8' => 'Enabling this button causes TkAtoms to write an input file for feff8.', 'edge' => 'Choose the absorption edge symbol from the menu. If left blank, K is chosen for La and lighter elements and L3 for heavier. K, L1, L2, and L3 are the only valid edges for feff6.', 'run_dafs' => 'Run DAFS using the displayed data.', 'valance_up' => 'Increment this valance value.', 'emax' => 'This number is added to the edge energy to provide the upper bound on the calculation.', 'density' => 'The number to the left is the density of your material calculated by dividing the mass of the contents of the unit cell by its volume.', 'titles' => 'The title lines inserted into the adjoining space will appear in output files.', 'unique' => 'Use shift + the arrow keys to move around the grid of entry boxes that define the unique crystallographic sites. The shift+arrow motion wraps at all four sides. That is, when the keyboard focus is on the top row moves the keyboard focus to the bottom row, moves the focus from the Tag column to the Elem. column, and so on.', 'space' => 'Insert the space group symbol here', 'mol_y' => 'The y coordinates of the atoms go in this column', 'thickness' => 'Enter the sample thickness in this space. This is used to approximate the absorption correction.', 'energy_grid' => 'Use the spaces below to set the energy grid for the DAFS calculation.', 'a' => 'Insert the A lattice constant here', 'estep' => 'This number is the size of the energy step used to determine the energy grid of the calculation.', 'user_atp' => 'Enabling this button causes TkAtoms to write an output file based on a user defined ATP file.', 'valence' => 'Enter the formal valence symbol in this column.', 'occ' => 'Use the slider to set the occupancy of this site. Occupancy is only used for absorption and crystallography calculations and is ignored when building the atomic cluster used by FEFF.', 'plotter_previous' => 'Previous command in history', 'b' => 'Insert the B lattice constant here', 'file' => 'Use this column to specify an auxiliary file for this site.', 'feff' => 'Enabling this button causes TkAtoms to write an input file for feff6 or feff7.', 'i0_corr' => 'The number to the left is an approximation of the correction to the error in your data introduced by the energy dependence of the I0 chamber in a fluorescence experiment.', 'sum_sigma' => 'The number to the left is the sum of the normalization, I0, and self-absorption corrections. It is an additive correction to the measured sigma^2.', 'space_enter' => 'Click here to validate the space group symbol. This will also set appropriate defaults for lattice constants and angles.', 'tag' => 'Insert the unique site tags in this column. The tag defaults to the element symbol and is used to indicate the central atom in a cluster expansion.', 'outfiles' => 'Choose an output file type from this list.', 'unit' => 'Enabling this button causes TkAtoms to write a file contining the overfilled contents of the unit cell.', 'y' => 'Insert fractional coordinates in the `y\' direction in this column', 'clear_atoms' => 'Click here to clear all keyword values', 'cl' => 'Use the Cromer-Liberman calculations of anomalous scattering factors. This uses the \'f1f2\' function from Ifeffit', 'data_resources' => 'Select from the list of available absorption data resources.', 'absen' => 'You can specify an energy for the absorption calculation in the adjacent space or leave it blank to use the absorption energy of the element chosen as the central atom.', 'plotter_read' => 'Fetch a file name for the read_data command', 'mol_z' => 'The z coordinates of the atoms go in this column', 'elem' => 'Insert the one or two letter atomic symbols in this column. Any row without an element symbol will be ignored.', 'dismiss_skip' => 'Dismiss skip window', 'atoms_validate' => 'Click here to check the values of the keywords.', 'save_dafs_data' => 'Save the DAFS simulation to a file.', 'elam' => 'Use the table of x-ray absorption cross sections from the 1999 compilation by W.T. Elam', 'color' => 'Select site colors in this column.', 'mol_skip' => 'Atoms selected by clicking on the buttons in this column will not be written to the output file.', 'x' => 'Insert fractional coordinates in the `x\' direction in this column', 'plotter_next' => 'Next command in history', 'shift' => 'Insert the elements of the shift vector in the following three fields. This vector will be added to each unique atom coordinate.', 'mol_tag' => 'Insert the unique site tags in this column. The tag defaults to the element symbol and is used to indicate the central atom.', 'self_sigma' => 'The number to the left is an approximation of the correction to the error in your data introduced by the self-absorption of your sample in a fluorescence experiment. This calculation assumes you have an infinately thick sample and equal incidence and outgoing angles.', 'powder_plot' => 'A simulated powder scan is displayed in this space. The calculation is made with complex anomalous corrections for all atoms in the crystal.', 'dump_run' => 'Run FEFF using the contents of the display frame. Note: this does not currently work.', 'fill_gases' => 'Use the sliders to the right to set the contents of the I0 chamber. When any of these are not zero Atoms will calculate the self-absorption and I0 corrections. The values of the gasses are volume percentages in the I0 chamber and must sum to 1 or less. If they sum to less than 1, the remainder of I0 is assumed to be filled with helium.', 'plotter_unzoom' => 'Unzoom the plot', 'add' => 'Add one more site to the list of unique crystallographic sites', 'argon' => 'Volume percentage of argon in I0. The gasses in I0 are used to calculate the I0 correction and indicate that the self- absorption correction should be calculated also.', 'run_atoms' => 'Run Atoms using the displayed data.', 'none' => 'Suppress the use of anomalous scattering corrections.', 'powder_energy' => 'Enter a photon energy in the space or select a line energy from the menu below. You can also enter a wavelength in angstroms.', 'reflection_up' => 'Increment this reflection index.', 'run_powder' => 'Run Powder', 'rmax' => 'Insert the radial size of the cluster here.', 'c' => 'Insert the C lattice constant here', 'powder_order' => 'Enter the maximum order of reflection of the calculation in the space to the left.', 'clear_lattice' => 'Click here to clear the space group, all lattice constants and angles, and all sites.', 'clear_site' => 'Reset all values for this site to their defaults', 'check_core' => 'The specified core is not one of the unique atoms.', 'plotter_command' => 'Enter an ifeffit command in the space and click the enter button to execute that command. The up and down arrows scroll through the history.', 'run_mol' => 'Click here to generate a feff.inp file from the displayed data', 'dismiss_sites' => 'Dismiss sites table', 'mcmaster' => 'Use the tables of x-ray absorption cross sections from the 1969 compilation by McMaster et al.', 'reflection_dn' => 'Decrement this reflection index.', 'By' => 'Enter the y values of the thermal ellispoid in this column.', 'dump_preserve' => 'Normally this frame is reused for each new output file, but clicking here will cause a new frame to be generated next time.', 'dump_save' => 'Save contents of display frame.', 'run_absorption' => 'Run Absorption using the displayed data.', 'self_amp' => 'The number to the left is an approximation of the amplitude attenuation in your data introduced by the self-absorption of your sample in a fluorescence experiment. This calculation assumes you have an infinately thick sample and equal incidence and outgoing angles. It is intended as a multiplicative correction to the amplitude of your data.', 'reflection' => 'Enter the Miller indeces of the reflection to use in the anomalous diffraction simulation. You may type directly in the spaces or use the up and down arrows to change the indeces.', 'p1' => 'Enabling this button causes TkAtoms to write this unit cell in the P1 space group.', 'test' => 'Enabling this button causes TkAtoms to write a test file for use in bug reports.' }; $file_dialog = { '-OKButtonLabel' => 'OK', '-ShowAllLabel' => 'Show All', '-RescanButtonLabel' => 'Rescan', '-PathEntryLabel' => 'Pathname:', '-FileEntryLabel' => 'Filename:', '-EDlgText' => 'You must specify an existing file. ($filename not found)', '-DirLBCaption' => 'Directories', '-CancelButtonLabel' => 'Cancel', '-FltEntryLabel' => 'Filter:', '-FileLBCaption' => 'Files', '-EDlgTitle' => 'File does not exist!' }; $sgb = { '-Number' => 'Number', '-MouseADisplay' => 'Any mouse button for groups of this class.', '-ShortDesc' => 'Short symbols for alternate settings', '-FullDesc' => 'Symbol denoting complete symmetries', '-MouseLInsert' => 'Mouse-1 to insert this symbol.', '-Hexagonal' => 'Hexagonal', '-SettingsOrt' => 'The five additional settings correspond to the five additional ways of setting a coordinate system in 3-space. They correspond to permutations of ba-c, cab, -cba, bca, and a-cb away from the standard setting, abc. Atoms has no a priori way of knowing the correct setting for your data.', '-Triclinic' => 'Triclinic', '-DismissMsg' => 'Dismiss the space group browser.', '-Trigonal' => 'Trigonal', '-Monoclinic' => 'Monoclinic', '-Settings' => 'Settings', '-Thirtyfive' => '1935 symbol', '-NewSymbolDesc' => 'Symbol using "e" for the glide plane', '-RestoreMsg' => 'Restore the initial symbol:', '-NumberDesc' => 'Space group index from ITC', '-BackScreen' => 'Return to the previous screen.', '-Orthorhombic' => 'Orthorhombic', '-Short' => 'Short symbols', '-Cubic' => 'Cubic', '-SchoenfliesDesc' => 'Schoenflies notation', '-Full' => 'Full symbol', '-TopTop' => 'Select a crystal class to display all space groups within that class.', '-ViewCurrent' => 'View current group:', '-Groups' => 'groups', '-Note' => 'Note:', '-ThirtyfiveDesc' => 'Symbol from the 1935 edition of ITXC', '-NewSymbol' => 'New symbol', '-SettingsRho' => 'You may use the rhombohedral parameters, in which case you must specify a and alpha. You may also use the trigonal parameters in which case you must specify a and c. The trigonal representation has three times the volume of the rhombohedral representation. Atoms has no a priori way of knowing the correct setting for your data.', '-SettingsTet' => 'C and F centered tetragonal cells are related to the standard cells by a 45 degree rotation in ab plane and a doubling of the cell volume. Atoms has no a priori way of knowing the correct setting for your data.', '-MouseLDisplay' => 'Mouse-1 to display space group', '-ShorthandDesc' => 'Special nicknames for certain space groups', '-Schoenflies' => 'Schoenflies', '-Shorthand' => 'Shorthand', '-Tetragonal' => 'Tetragonal', '-SettingsMon' => 'The first three settings are for the b axis and beta angle unique. The next three are for the c axis and gamma angle unique. The final three are for the a axis and alpha angle unique. Within each group, the three choices are the possible choices of axes. Atoms has no a priori way of knowing the correct setting for your data.', '-ClassTop' => 'Space group listing:', '-SettingsDesc' => 'Symbols for alternate settings', '-MouseLR' => 'Mouse-1=insert Mouse-3=describe', '-GroupTop' => 'Various symbols which may be used to describe space group:' }; $messages = { 'calculating_dafs' => 'Calculating the anomalous diffraction simulation', 'bad_edge' => 'The absorption edge must be one of K, L1-3, M1-5, N1-7, O-17, or P1-3. The edge has been reset to K.', 'deprecated' => 'No longer a keyword in Atoms', 'no_directory' => 'could not read directory:', 'at_line' => 'at line', 'unknown_keyword' => 'Unknown keyword', 'file' => 'file', 'writing' => 'Writing file to', 'at_site' => 'at site', 'unknown_core' => 'is not one of the unique atoms.', 'not_an_element' => 'is not an element symbol', 'not_a_group' => 'You have specified an unknown space group symbol.', 'basis' => 'Not doing "basis" lists at this time', 'adb_unknown' => 'You requested an unknown ADB file', 'no_reflection' => 'You did not specify a reflection.', 'no_template' => 'could not open template file', 'tainted_atoms' => ' Atoms detected tainted data among the atom coordinates', 'cannot_write' => 'could not write to', 'line' => 'line', 'rmax' => 'The cluster size "rmax" must be a positive number. Resetting "rmax" to its default value.', 'dopants' => 'The "dopants" keyword is not currently supported', 'no_atp' => 'No such atp file:', 'title' => 'title', 'require_fp' => 'You must select an absorption data resource which supplies f\'. Henke, Chantler, and Sasaki are your choices.', 'all_gases' => 'The fill gas percentages must sum to a value between 0 and 1. All three will be reset to 0.', 'no_sites' => 'No sites were found in', 'make_error' => 'takes an even number of arguments', 'tainted_vector' => ' Atoms detected tainted data among the vector coordinates', 'no_core' => 'You did not specify a central atom using the "core" keyword.', 'invalid_input' => 'not a valid input file for Atoms.', 'one_gas' => 'This must be between 0 and 1 -- reset to 0.' }; $config = { 'ADB_location' => 'This is the URL of a place on the web where the Atoms Database of input files is stored.', 'entry' => 'This color is the background in entry boxes. It is also used as a highlight color indicating mouse pass-over and for the labels on buttons.', 'todo' => 'This color is used as the backdrop to plotting canvases.', 'display_balloons' => 'When this variable is true, help balloons will pop open whenever the mouse pauses for a half second over a widget. If false, display of balloons is suppressed.', 'balloon' => 'This is the background color in the pop-up help balloons.', 'sgbGroup' => 'Active text indicating the current space group is displayed in this color in the space group browser.', 'default_filepath' => 'The file dialog used for loading and saving files uses the current working directory as its starting point. This may be undesireble on Windows or if TkAtoms is launched from the desktop on Unix. You can state a starting place with this variable. Use the button to the left to invoke a file dialog for selecting the value of this variable.', 'foreground' => 'This is the color used for text in entry windows and as the default foreground color.', 'convolve_dafs' => 'When this variable is true the dafs calculation will be convolved by the core-hole lifetime of the central atom.', 'buttonActive' => 'Buttons change to this color when the mouse passes over.', 'save_values_help' => 'Press here to save your selections to your runtime configuration file.', 'colors' => 'Colors', 'no_crystal_warnings' => 'When this variable is true, TkAtoms will not issue warning messages regarding shift vectors, lattice parameters which do not match the space group, and certain other topics.', 'explain_colors' => 'Pick a color using the color selector and set a color type to that color by hitting its `Set\' button.', 'set_palette' => 'Set Palette', 'variables' => 'Variables', 'config_title' => 'Configure TkAtoms', 'button' => 'This is the normal background color for buttons. It is also the color used for certain static text and the color indicating a selected check- or radiobutton.', 'plot' => 'Lines in plotting canvases are drawn in this color.', 'dafs_default' => 'For DAFS calculations, the data resource in $absorption_tables is used if it contains anomalous scattering factors. If it does not, then this resource is used by default.', 'one_frame' => 'When this variable is false, TkAtoms will display the notecards and the crystallography data in separate windows. Otherwise a single window is used to hold both. You must quit and restart TkAtoms for this to take effect.', 'atoms_language' => 'Choose the language displayed by Atoms in text strings. This WILL NOT take effect immediately. Instead you will see the new language the next time you start Atoms.', 'never_ask_to_save' => 'When this is true, TkAtoms will never inquire whether you want to save data before exiting the program. When it is false, TkAtoms will always ask whether to save data before terminating.', 'plotting_hook' => 'This is an unsupported and experimental variable. Do not use it.', 'restore_variables_help' => 'Restore all variables to their initial values.', 'radio' => 'Radio and checkbuttons are displayed in this color.', 'dismiss_help' => 'Press here to dismiss this window.', 'trough' => 'This color is used in troughs behind all sliders.', 'fonts' => 'Fonts', 'browse' => 'Browse', 'absorption_tables' => 'Select the default data resource to use for absorption calculations. This will not change the currently selected resource, instead it sets default for the next time you use Atoms.', 'unused_modifier' => 'You can navigate through the site tables in the crystallography panel and in the Molecule notecard using this modifier key and the arrow keys. Some window managers capture certain sequences, so be sure to select one that works for your desktop.', 'restore_palette_help' => 'Click this button to restore the color variables to your original color values. Press the `Set Palette\' button again to actually restore the colors on screen.', 'set_palette_help' => 'Press here to make your color changes take effect. Use the `Save Values\' button to save them for future sessions. Note that the foreground, bacground, and trough colors take much longer to set than the rest.', 'sgbActive' => 'Most active text in the space group browser is displayed in this color.', 'set_color_help' => 'Press here to set this color variable to the color selected on the right.', 'background' => 'This color is used for the backdrop to TkAtoms', 'write_to_pwd' => 'When true, this variable tells Atoms to write output files to the current working directory by default. When false, outut files are written to the location of the input file. Mac and Windows users probably want this to be false.', 'prefer_feff_eight' => 'When true, this variable tells Atoms that the default output should be an input file for feff8. Otherwise a feff6 input file is the default.', 'browse_help' => 'Press here to browse the directory structure.', 'set_variables_help' => 'Press here to make your changes in variable values take effect. Use the `Save Values\' button to save them for future sessions.', 'always_write_feff' => 'When true, the command line version of atoms will behave more like the old Fortran version with respect to output files. TkAtoms ignores this variable.', 'set_variables' => 'Set Variables', 'restore' => 'Restore', 'save_values' => 'Save Values', 'dismiss' => 'Dismiss', 'set' => 'Set', 'label' => 'This color is used for most static text (i.e. not the text in entry boxes).' }; 1; horae-071~svn536/attic/language/atomsrc.en0000644000175000017500000001106010103452650017515 0ustar segresegre# -*- mode: cperl -*- # Language file generation tool, version 1.9 ###################################################################### ## Atoms language configuration file ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for atoms or for tkatoms. ## This file is read after atoms starts running. The contents of this ## file are used to fill in labels on the screen, messages in help ## balloons, and other uses of text in the programs. ## ## To make another language file, copy this file to "(tk)atomsrc.??" ## where ?? is a two letter symbol for your language. Translate all ## of the hash values (but NOT the keys) and add an entry to the ## %languages hash in Atoms.pm for the new language. And please send ## your translation to Bruce Ravel so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example from the "help" hash. Pardon my crappy language ## skills. Note that the key doesn't get translated, only the value -- ## that is very important! ## ## English: ## 'add' => ## "Add one more site to the list of unique crystallographic sites", ## ## Spanish: ## 'add' => ## "Ponga un otro sitio en la lista de sitios crystalograficos", ## ## French: 'add' => ## "Placez une autre site au liste des uniques sites cristalographiques", #################################################################### ## code: $messages = { 'calculating_dafs' => 'Calculating the anomalous diffraction simulation', 'bad_edge' => 'The absorption edge must be one of K, L1-3, M1-5, N1-7, O-17, or P1-3. The edge has been reset to K.', 'deprecated' => 'No longer a keyword in Atoms', 'no_directory' => 'could not read directory:', 'at_line' => 'at line', 'unknown_keyword' => 'Unknown keyword', 'file' => 'file', 'writing' => 'Writing file to', 'at_site' => 'at site', 'unknown_core' => 'is not one of the unique atoms.', 'not_an_element' => 'is not an element symbol', 'not_a_group' => 'You have specified an unknown space group symbol.', 'basis' => 'Not doing "basis" lists at this time', 'adb_unknown' => 'You requested an unknown ADB file', 'no_reflection' => 'You did not specify a reflection.', 'no_template' => 'could not open template file', 'tainted_atoms' => ' Atoms detected tainted data among the atom coordinates', 'cannot_write' => 'could not write to', 'line' => 'line', 'rmax' => 'The cluster size "rmax" must be a positive number. Resetting "rmax" to its default value.', 'dopants' => 'The "dopants" keyword is not currently supported', 'no_atp' => 'No such atp file:', 'title' => 'title', 'require_fp' => 'You must select an absorption data resource which supplies f\'. Henke, Chantler, and Sasaki are your choices.', 'all_gases' => 'The fill gas percentages must sum to a value between 0 and 1. All three will be reset to 0.', 'no_sites' => 'No sites were found in', 'make_error' => 'takes an even number of arguments', 'tainted_vector' => ' Atoms detected tainted data among the vector coordinates', 'no_core' => 'You did not specify a central atom using the "core" keyword.', 'invalid_input' => 'not a valid input file for Atoms.', 'one_gas' => 'This must be between 0 and 1 -- reset to 0.' }; 1; horae-071~svn536/attic/language/dialogs.dat0000644000175000017500000000644310103452650017646 0ustar segresegrewarning_title| TkAtoms Warning| TkAtoms: Aviso| TkAtoms vous informe:| TkAtoms Warnung info_title| TkAtoms Message| TkAtoms Mensaje| Message de TkAtoms| TkAtoms Mitteilung no_space_group| You have not yet specified a space group symbol. | Ud. no ha especificado todavia el grupo espacial. | Vous n'avez pas encore spécifié le groupe d'espace. | Bisher wurde keine Raumgruppe ausgewählt ! not_a_group| You have specified an unknown space group symbol. | Ud. ha especificado un symbolo desconocido para el grupo espacial. | Le symbole du groupe d'espace n'est pas reconnu. | Unbekannte Raumgruppe. cell_ok| Cell is OK| Le celdilla es correcta| La cellule est correcte.| Zelle is korrekt atoms_ok| These keyword values are ok.| Estos valores de las palabras claves son aceptables| La valeur est valide.| Parameter OK. invalid_edge| You have entered an invalid value for the absorption edge. It has been reset to its default.| Ud. ha elegido un valor errado para el borde de absorcion. Este ha sido cambiado por un valor prefijado.| La valeur du seuil d'absorption n'est pas valide, il lui a été attribué une valeur par défaut.| Ungültige Absorptionskante gewählt. Wert wurde zurückgesetzt. invalid_gas| The fill gas values must be between 0 and 1. The incorrect value will be reset to 0.| Las fracciones de gases tienen valor entre 0 y 1. El valor incorrecto sera sustituido por 0.| Les quantités de gaz doivent etre fractionnelles, entre 0 et 1. Une valeur incorrecte prend la valeur 0.| Die Werte für das Füllgas müssen zwischen 0 und 1 liegen. Der Wert wird auf 0 zurückgesetzt. invalid_gas_sum| The fill gas values must sum to less than 1. All three values will be reset to 0.| Las fracciones de gases deben sumar a menos que 1. Los tres valores seran sustituidos por 0.| La somme des fractions de gaz doit être inférieure à 1 sinon les trois valeurs seront remises à 0.| Die Werte für die verwendeten Füllgase müssen kleiner als 1 sein! Alle drei Werte wurden auf 0 zurückgesetzt. no_such_file_1| The file you requested,| El fichero elegido,| Ce fichier,| Die gesuchte Datei, no_such_file_2| , could not be found.| , no existe.| , n'a pas été trouvé.| , ist unauffindbar. not_a_site| You did not select a valid site.| Este sitio no es valido.| Ce site n'est pas valide.| Keine gültige Atomlage gewählt. no_shift| , does not need a shift vector.| , no necesita la funcion 'shift vector'.| , ne nécessite pas un 'shift vector'.| , Es ist kein Translationsvektor notwendig. no_calculation| You have not yet made a DAFS calculation.| You have not yet made a DAFS calculation.| Vous n'avez pas encore fait le calcul DAFS.| Noch keine DAFS-Berechnung ausgeführt. no_molecule_data| You have not read in any molecule data.| You have not read in any molecule data.| Vous n'avez lu aucune donnée pour \"Molécule\"| Noch keine Moleküldaten eingelesen. no_absorption| Absorption calculations are unreliable for very low energies. They cannot be made for your chosen edge and central atom.| Absorption calculations are unreliable for very low energies. They cannot be made for your chosen edge and central atom.| Les calculs d'absorption ne sont pas fiables à basse énergie. Ils ne peuvent pas etre effectués pour le seuil et l'atome central spécifiés.| Für kleine Energien ist die Absorptionsberechnung nicht zuverlässig. Andere Kante bzw. anderes Zentralatom auswählen! horae-071~svn536/attic/language/labels.dat0000644000175000017500000003020610103452650017460 0ustar segresegretkatoms_title| TkAtoms| TkAtoms| TkAtoms| TkAtoms file_dialog| Open Atoms input file| Abrir un archivo de entrada de Atoms| Ouvrir un fichier d'entrée pour Atoms| Lade Atoms Eingabedatei save_dialog| Save output file| Gravar el fichero de salida| Sauver le fichier| Speichere Ausgabedatei display| Display Frame| Ventana de exhibicion| Fenêtre d'affichage| Darstellung sg_browser| Space Group Browser| Browser de Grupos Espaciales| Browser des Groupes de Symetrie| Hilfsprogramm zum Durchsuchen der Raumgruppen space| Space Group| Grupo espacial| Groupe de symétrie| Raumgruppe a| A| A| A| A b| B| B| B| B c| C| C| C| C alpha| Alpha| Alpha| Alpha| Alpha beta| Beta| Beta| Beta| Beta gamma| Gamma| Gamma| Gamma| Gamma elem| Elem.| Elem.| Elem.| Elem. x| X| X| X| X y| Y| Y| Y| Y z| Z| Z| Z| Z tag| Tag| Tag| Ident.| Tag core| Core| Cent.| Cent.| Zentralatom unique| Unique Crystallographic Sites| Sitios unicos cristalograficos| Positions cristallographiques asymétriques| Kristallgitterplatz nsites| Number of Sites:| Numero de sitios:| Nombre de sites:| Anzahl der Plätze: file| File| Fichero| Fichier| Datei data| Data| Datos| Date| Daten clear_menu| Clear| Borrar| Effacer| Menü Löschen data_menu| Data| Datos| Données| Dateimenü help_menu| Help| Ayuda| Aide| Hilfe space_validate| Validate Cell| Validar la celdilla| Valider la cellule| Überprüfe Elementarzelle space_browse| Browse Space Groups| Mirar los Grupos Espaciales| Voir les Groupes de Symétrie| Durchsuche Raumgruppen add| Add 1 Site| Agregar un sitio| Ajouter un site| Füge einen Kristallplatz hinzu clear_lattice| Clear Unit Cell| Borrar la celdilla| Effacer la cellule| Elementarzelle löschen clear_site| Clear| Borrar| Effacer| Lösche Atomlagen clear_all| Clear All| Borrar Todo| Effacer Tout| Alles Löschen insert_shift| Insert shift vector| Insertar el 'shift vector'| Insérer le 'shift vector'| Füge Translatiosnsvektor ein help_atoms| Help with Atoms| Ayuda con Atoms| Aide avec Atoms| Hilfe für Atoms about_atoms| About Atoms| Informacion acerca de Atoms| Informations sur Atoms| Über Atoms remove| Remove| Remover| Renvoyer| Löschen dump| Dump data| Desechar los datos| Décharger les données| Verwerfe Daten quit| Quit| Terminar| Quitter| Quit ok| OK| OK| OK| OK atoms_validate| Validate| Validar| Valider| Überprüfe run_atoms| Run Atoms| Correr Atoms| Exécuter Atoms| Starte Atoms clear_atoms| Clear Atoms| Borrar Atoms| Eclaircir Atoms| Lösche Schlüsselworte load_input| Open input file| Abrir fichero| Charger un fichier| Lade Eingabedatei save_input| Save Input File| Grabar fichero| Sauver le fichier d'entrée| Speichere Eingabedatei load_database| Load from database| Abrir usando la base de datos| Charger une base de données| Lese aus Datensatz dismiss| Dismiss| Descartar| Quitter| Vergiss es back| Back| Volver atras| Antérieur| Zurück save| Save| Grabar| Sauver| Speichern run_feff| Run FEFF| Correr FEFF| Exécuter FEFF| Starte FEFF atoms_description| Atoms: make atomic clusters from crystallographic data| Atoms: construyendo conjunto de atomos basado en los datos cristalograficos| Atoms: établit une structure d'atomes à partir de données cristallographiques| Atoms: berechnet Cluster aus kristallographischen Daten dafs_description| DAFS: simulate energy dependent anomalous diffraction| DAFS: simular la dependencia energetica de la difraccion anomala| DAFS: simuler la dépendance en énergie de la diffraction anomale| DAFS: simuliere anormale Brechung energiedispersiv powder_description| Powder: simulate powder diffraction data| Powder: simular difraccion de policristal| Powder: simuler la diffraction de poudre| Powder: simuliere Pulverbeugungsdiagramm edge| Edge:| Ombral:| Seuil:| Kante: rmax| Cluster Size:| Radio maximo:| Rayon maximum:| Clustergröße: nitrogen| N2| N2| N2| N2 argon| Ar| Ar| Ar| Ar krypton| Kr| Kr| Kr| Kr shift| Shift Vector:| Shift Vector:| Shift Vector:| Translationsvektor: title| Titles:| Titulos:| Titres:| Titel: fill_gases| I0 Fill Gases| Gases en el detector I0| Gaz pour la mesure de I0| I0 Füllgas outfiles| Output file types| Estilos de ficheros de salida| Types des fichiers de sortie| Ausgabe Dateityp festlegen restore| Restore| Restorar| Restituer| Wiederherstellen not_written| This program has not yet been written.| Este programa aun no ha sido escrito.| Ce programme n'est pas encore écrit.| Dieses Programm existiert noch nicht ! created_by| This file was created by| Este fichero fue creado por| Ce fichier a été écrit par| Datei wurde erstellt von no_feff_yet| Running Feff from within TkAtoms is not yet possible.| Todavia no puede utilizar Feff desde TkAtoms.| On ne peut pas exécuter encore Feff par TkAtoms.| Feff kann noch nicht aus TkAtoms gestartet werden. absorption_description| Absorption: Calculations using tables of X-ray absorption cross sections.| Absorption: Calculationes usando tabulas de X-ray absorption cross sections.| Absorption: Calculs utilisant des tables d'absorption des rayons X.| Absorption: Berechnung des Absorptionsquerschnittes. clear_absorption| Clear Absorption Data| Borrar los datos de absorption| Effacer les données d'absorption| Lösche Absorptionsdaten data_resources| Data Resources| Recurso des Datos| Sources des Données| Datenquelle run_absorption| Run Absorption| Correr Absorption| Exécuter Absorption| Starte Absorptionsberechnung abs_units| Absorption Units| Unitos de Absorption| Unités d'Absorption| a.u. total_abs| Total absorption| Absorption total| Absorption totale| Totale Absorption edge_step| Edge step| Borde| Saut du Seuil| Kantenhub density| Specific gravity| Densidad| Densité| Dichte mcmaster_corr| Normalization correction| Correción de normalizacion| Correction de normalisation| McMaster Korrektur i0_corr| I0 correction| Correción por I0| Correction pour I0| I0 Korrektur self_amp| Self-absorption amplitude| Self-absorption amplitude| Self-absorption amplitude| Selbstabsorptionsamplitude self_sigma| Self-Absorption correction| Correción por absorption sí mismo| Correction pour la self-absorption| Selbst-Absorptionskorrektur sum_sigma| Sum of sigma^2 terms| Suma de términos de sigma^2| Addition des termes sigma^2| Summe der sigma^2 occ| Occ.| Frac.| Occ.| Occ. valence| Valence| Valence| Valence| Valenz file| File| Fichero| Fichier| Datei color| Color| Color| Couleur| Farbe B| B| B| B| B Bx| Bx| Bx| Bx| Bx By| By| By| By| By Bz| Bz| Bz| Bz| Bz save_absorption| Save absorption calculation| Grabar la calculacion de absorption| Sauver le calcul d'absorption| Speichere Absorptionsberechnung abs_length| Absorption length| Largura de absorption| Longueur d'Absorption| Absorptionslänge unit_edge| Unit edge length| Longura de borde unito| Longueure de seuil unité| Kantenlänge reflection| Reflection| Reflexión| Réflexion| Reflektion energy_grid| Energy Grid| Parrilla de energia| Grille d'énergie| Energie-Raster emin| Emin| Emin| Emin| E-min emax| Emax| Emax| Emax| E-max estep| Estep| Estep| Estep| E-Schritt run_dafs| Run DAFS| Correr DAFS| Exécuter DAFS| Starte DAFS clear_dafs| Clear DAFS| Borrar DAFS| Effacer DAFS| Lösche DAFS save_dafs_data| Save DAFS Data| Grabar los datos de DAFS| Sauver les données de DAFS| Speichere DAFS Daten save_dafs_ps| Save Postscript| Grabar Postscript| Sauver Postscript| Speichere Postscript overplot| Overplot data with Ifeffit| Sobre-dibujar los datos con Ifeffit| Redessiner les données avec Ifeffit| Überschreibe Daten newplot| Plot data with Ifeffit| Dibujar los datos con Ifeffit| Dessiner les données avec Ifeffit| Graph in neuem Fenster intensity_axis| Int.| Int.| Int.| Int. energy_axis| Energy (eV)| Energia (eV)| Energie (eV)| Energie (eV) clear_molecule| Clear molecule data| Borrar datos moléculares| Effacer les données moléculaires| Lösche Moleküldaten skip| Skip| Saltar| Retirer| Überspringen load_data| Open data file| Abrir fichero| Ouvre un fichier| Lese Datei pref_menu| Preferences| Preferencias| Préférences| Voreinstellungen pref_var| Configure variables| Configure variables| Configuration des variables| Variablendeklaration pref_col| Configure colors| Configure colores| Configuration des couleurs| Farbeinstellungen pref_fon| Configure fonts| Configure fundicónes| Configuration de la police| Konfiguriere Schriftart molecule_description| Molecule: Generate FEFF input files from molecule data| Molecule: Creer un fichero de entrar usando datos moléculares| Molecule: Génère un fichier pour FEFF avec des données moléculaires| Molekül: Erstelle FEFF Eingabedatei aus Moleküldaten skip_rules| Select skip rules| Selecionar reglas de saltar| Choisissez les règles de sélection.| Auswahlregeln für das Überspringen unselect_skip| Unselect all skip sites| Desaltarse todos los sitios saltados| Désélectionner tous les sites enlevés| Markierung aller übersrungenen Atomlagen rückgängig machen run_molecule| Run Molecule| Correr Molecule| Exécuter Molecule| Starte Molecule explain_skip| Set rules for skipping entire catagories of sites| Hacer reglas para saltar categorios enteros de sitios| Faire des règles pour retirer des cateégories de sites| Regeln zur Auslassung der Atomlagen definieren skip_sites| Skip all sites with| Saltar todos los sitios con| Enlève tous les sites avec| Überspringe folgende kristallographische Plätze skip_elements| elements| elementos| des éléments| Elemente skip_tags| tags| tags| des labels| Bezeichnung skip_re| (regular expression)| (expression regular)| (expression régulière)| (regulärer Ausdruck) skip_numeric| (numeric value)| (un número)| (un nombre)| (numerischer Wert) apply| Apply| Applicar| Appliquer| Anwenden mol_format| Molecule: Data File Format| Molecule: Formato del Fichero de Entrada| Molecule: Style de Fichier des Données| Molekül: Datenformat mol_format_explain| Choose the input file format| Seleccioner el formato del fichero de entrada| Choisissez le style du fichier qui contient les données| Dateiformat mol_skip_rules| Molecule: Skip Rules| Molecule: Reglas de Saltar| Molecule: Règles de Sélection| Molekül: Auswahlregeln für das Überspringen skip_matching| matching| matching| assortir| Übereinstimmung site_table| Sites Table| Sites Table| Table des sites| Kristallstrukturtabelle site_aux_file| Auxilliary File| Auxilliary File| Fichier auxiliaire| Hilfsdatei write_template_6| Write FEFF6 template| Write FEFF6 template| Write FEFF6 template| Schreibe FEFF6 Datei write_template_8| Write FEFF8 template| Write FEFF8 template| Write FEFF8 template| Schreibe FEFF8 Datei yes| Yes| Sí| Oui| Yes no| No| No| Non| Nein save_data| Save?| ¿Grabar?| Sauver?| Save? save_data_message| Save the current data before exiting?| ¿Grabar los datos antes de terminar?| Sauver les donées avant quitter?| Save the current data before exiting? plotter_description |simple interface to Ifeffit |simple interface to Ifeffit |interface simple pour Ifeffit |simple interface to Ifeffit plotter_command |Command: |Command: |Command: |Command: plotter_zoom |Zoom |Zoom |Zoom |Zoom plotter_unzoom |Unzoom |Unzoom |Unzoom |Unzoom plotter_read |Read Data |Read Data |Read Data |Read Data plotter_previous |Previous |Previous |Previous |Previous plotter_next |Next |Next |Next |Next plotter_enter |Enter |Enter |Enter |Enter clear_powder |Clear Powder |Clear Powder |Clear Powder |Clear Powder run_powder |Run Powder |Run Powder |Run Powder |Run Powder energy |Energy: |Energía: |Energie: |Energy: order |Max Order |Orden Max. |Ordre Max. |Max Order twotheta_axis |2theta |2theta |2theta |2theta choose_line |Line energies |Energías de lineas |Enegies des lignes |Line energies thickness |Thickness |Thickness |Thickness |Thickness absen |Energy |Energía |Energie |Energy preserve |Preserve |Preservar |Préserver |Preserve adb_header |Files in the Atoms\nData Base |Files in the Atoms\nData Base |Files in the Atoms\nData Base |Files in the Atoms\nData Base adb_dldir |ADB download directory |ADB download directory |ADB download directory |ADB download directory adb_dlnum |Files in database: |Files in database: |Files in database: |Files in database: adb_dldirname |Download directory: |Download directory: |Download directory: |Download directory: adb_dling |Downloading file |Downloading file |Downloading file |Downloading file plotter_cursor |Cursor |Cursor |Cursor |Cursor load_adb |Open ADB file |Open ADB file |Open ADB file |Open ADB file download_adb |Download ADB files |Download ADB files |Download ADB files |Download ADB files plot_menu |Plot |Plot |Plot |Plot horae-071~svn536/attic/language/config.dat0000644000175000017500000004454010103452650017471 0ustar segresegreexplain_colors| Pick a color using the color selector and set a color type to that color by hitting its `Set' button.| Entrasca un color con el selector and pressione el boton `Asentar' por hacer el tipo en este color.| Choisissez une couleur avec le sélecteur et cliquez sur `Appliquer'.| Wählen Sie eine Farbe über das Farbmenü durch drücken des `Set' Knopfes aus. save_values| Save Values| Borrar los Valores| Sauver les Valeurs| Speichere Werte dismiss| Dismiss| Descartar| Quitter| Verlasse Menü set_palette| Set Palette| Asertar Paleta| Actualiser la Palette| Wähle Farben aus restore| Restore| Restaurar| Restituer| Restore browse| Browse| Mirar| Voir| Durchsuchen set| Set| Asentar| Appliquer| Auswählen variables| Variables| Variables| Variables| Variablen colors| Colors| Colores| Couleurs| Farben fonts| Fonts| Fundiciónes| Formats| Schriftarten set_variables| Set Variables| Asertar Variables| Appliquer| Auswählen der Variablen save_values_help| Press here to save your selections to your runtime configuration file.| Pressione aqui para grabar sus selecciónes.| Cliquer ici pour sauvegarder votre choix.| Drücken Sie hier um Ihre Auswahl in Ihrer derzeitigen Eingabedatei zu speichern. dismiss_help| Press here to dismiss this window.| Pressioner aqui para descartar esta ventana.| Cliquer ici pour quitter cette fenêtre.| Verlassen des Hilfe-Fensters. set_palette_help| Press here to make your color changes take effect. Use the `Save Values' button to save them for future sessions. Note that the foreground, bacground, and trough colors take much longer to set than the rest.| Presione aqui para hacer sus cambios de los colores. Pressione el boton `Grabar Valores' grabarlos por el futuro. Ojo que los colores del fondo, del texto, y del 'trough' necesitan mas tiempo que los otros para cambiar.| Cliquer ici pour changer les couleurs. Cliquer sur `Sauver Valeurs' pour les initialiser à la session suivante. Attention à ce que les couleurs du fond, du texte, et des «troughs» nécessite plus de temps que les autres pour changer.| Mit dieser Option werde die neuen Farbeinstellungen umgesetzt. Mit Save Values werden diese für gespeichert. set_variables_help| Press here to make your changes in variable values take effect. Use the `Save Values' button to save them for future sessions.| Pressione aqui para hacer sus cambios de los variables. Pressione el boton `Graber Valores' grabarlos por el futuro.| Cliquer ici pour changer les variables. Cliquer sur `Sauver Valeurs' pour les initialiser à la prochaine session.| Drücken Sie hier, um Ihre Veränderungen zu aktivieren. Verwenden Sie die `Save Values' Knöpfe um Ihre Veränderungen für spätere Sitzungen zu speichern. browse_help| Press here to browse the directory structure.| Pressione aqui para ver el directorio de ficheros| Cliquer ici pour voir le répertoire des fichiers.| Durchsuchen der Verzeichnisstruktur. set_color_help| Press here to set this color variable to the color selected on the right.| Pressione aqui para asertarse este color a lo mismo que es selectado al derecho.| Cliquer ici pour appliquer la couleur choisie dans la partie droite de la fenêtre.| Wählen Sie hier die Farbeinstellungen aus. restore_palette_help| Click this button to restore the color variables to your original color values. Press the `Set Palette\' button again to actually restore the colors on screen.| Pressione aqui para restaurar los variables de los colores a los valores initiales. Pressione el boton 'Asertar Paleta' para restaurarse los colorese actuales.| Cliquer ici pour remettre les couleurs initiales et cliquer le bouton `Actualiser la Palette' pour les appliquer.| Mit dieser Funktion setzen Sie die Farbeinstellungen auf die Startwerte zurück. Drücken Sie Set Palette, um die aktuellen Farbeinstellungen zu sichern. restore_variables_help| Restore all variables to their initial values.| Resaurarse todos los variables a los valores initiales.| Réinitialiser toutes les variables.| Restore all variables to their initial values. write_to_pwd| When true, this variable tells Atoms to write output files to the current working directory by default. When false, outut files are written to the location of the input file. Mac and Windows users probably want this to be false.| Quando asertado verdad, Atoms escriba el fichero de salida al directorio corriente. Quando falso, Atoms escriba el fichero de salida al directorio a donde el fichero de entrada esta encontrado. Falso es preferado para Windows y Macintosh.| Quand cette variable est vraie, Atoms écrit les fichiers dans le répertoire de travail. Quand elle est fausse, Atoms les écrit dans le répertoire où se trouve le fichier initial. La valeur 'fausse' est préférée pour Windows et Macintosh.| Ist diese Option gewählt, schreibt TkAtoms sämtliche Dateien in das aktuelle Arbeits-Verzeichnis, ansonsten in dasjenige Verzeichnis, aus dem auch der Input-File geladen wurde. prefer_feff_eight| When true, this variable tells Atoms that the default output should be an input file for feff8. Otherwise a feff6 input file is the default.| Quando asertado verdad, el fichero de salida incumplimiento es el fichero para feff8. Si falso, el fichero para feff6 es creado.| Quand cette variable est vraie, Atoms écrit par défaut le fichier adapté à feff8, sinon il l'écrit avec le format adapté à feff6.| Veranlaßt Atoms, ein feff8-Inputfile auszugeben. Standardausgabe ist dagegen feff6. always_write_feff| When true, the command line version of atoms will behave more like the old Fortran version with respect to output files. TkAtoms ignores this variable.| Quand asertado verdad, el versión de Atoms utilisado con la linea de mandatos comportarse mas como el viejo versión escribado en Fortran. TkAtoms no utilisa esta varaible.| Quand cette variable est vraie, la version d'Atoms qui utilise la ligne de commandes produit les fichiers d'une manière plus ou moins la même que la version ancienne d'Atoms écrite en Fortran. TkAtoms n'utilise pas cette variable.| Von TkAtoms nicht berücksichtigt. display_balloons| When this variable is true, help balloons will pop open whenever the mouse pauses for a half second over a widget. If false, display of balloons is suppressed.| Quando asertado verdad, pequeños globos con ayuda se aparecen quando el mouse reste sobre las cosa en la ventana de Atoms por media secunda. Si falso, los globos no aparecen.| Quand cette variable est vraie, les bulles d'aides apparaissent après une demi-seconde, sinon elles ne sont jamais affichées.| Wenn diese Option aktiviert ist, wird, sobald der Mauszeiger über einem Feld länger als eine halbe Sekunde plaziert ist, ein erklärendes Hilfe-Fenster geöffnet. Ist der Parameter nicht gesetzt, unterbleibt dies. no_crystal_warnings| When this variable is true, TkAtoms will not issue warning messages regarding shift vectors, lattice parameters which do not match the space group, and certain other topics.| When this variable is true, TkAtoms will not issue warning messages regarding shift vectors, lattice parameters which do not match the space group, and certain other topics.| When this variable is true, TkAtoms will not issue warning messages regarding shift vectors, lattice parameters which do not match the space group, and certain other topics.| Wenn Sie dieses Kästchen auswählen, wird TkAtoms keine Warnmeldungen bezüglich der Verschiebungsvektoren, Gitterkonstanten, Raumgruppensymbolen und einiger anderer Dinge ausgeben. one_frame| When this variable is false, TkAtoms will display the notecards and the crystallography data in separate windows. Otherwise a single window is used to hold both. You must quit and restart TkAtoms for this to take effect.| When this variable is false, TkAtoms will display the notecards and the crystallography data in separate windows. Otherwise a single window is used to hold both. You must quit and restart TkAtoms for this to take effect.| When this variable is false, TkAtoms will display the notecards and the crystallography data in separate windows. Otherwise a single window is used to hold both. You must quit and restart TkAtoms for this to take effect.| Mit dieser Option stellt TkAtoms die Daten in separaten Fenstern dar. Voreinstellung ist jedoch die Verwendung eines Fensters. Dies wird allerdings erst nach einem Neustart des Programms umgesetzt. atoms_language| Choose the language displayed by Atoms in text strings. This WILL NOT take effect immediately. Instead you will see the new language the next time you start Atoms.| Optar la idioma que utilisado en Atoms. Si usted cambia esta variable, la idioma no cambia immediatamente, pero sera cambiado la proxima vez que usted utilise Atoms.| Choisissez la langue utilisée par Atoms. Si vous changez cette variable, la langue ne changera qu'à la prochaine session.| Wählen Sie die gewünschte Spracheinstellung aus. Dies wird jedoch erst nach einem Neustart von Atoms aktiv. absorption_tables| Select the default data resource to use for absorption calculations. This will not change the currently selected resource, instead it sets default for the next time you use Atoms.| Asertarse el recurso de datos incluplimiento para usar por los calculaciónes de absorption. Cambiandolo aqui no cambia qual recurso es utilisado ahorita, pero el incumplimiento sera cambiado por la proxima vez que usted utilise Atoms.| Mettre la table dábsorption par défaut. Si vous la changez ici, la source choisie sera initialisée à la prochaine session.| Wählen Sie hier die Datenquelle zur Berechnung der Absorption aus. Diese Einstellung wird jedoch erst nach dem Neustart von Atoms aktiv. dafs_default| For DAFS calculations, the data resource in \$absorption_tables is used if it contains anomalous scattering factors. If it does not, then this resource is used by default.| Para los calculaciónes de DAFS, el recurso en el variable '\$absorption_tables' esta usado si el tiene los factores de anomalous scattering. Si no, este recurso esta usado en su lugar.| Pour le calcul DAFS, la source des données d'absorption est celle de «\$absorption_tables» si elle contient des facteurs de diffusion anomale. S'il ne les contient pas, cette source est utilisée au lieu de «\$absorption_tables».| Für DAFS Berechnungen, werden die Daten aus \$absorption_tables verwendet, wenn anomale Streufaktoren enthalten sind. Wenn nicht, wird diese Datenquelle ohnehin als Standardquelle verwendet.. unused_modifier| You can navigate through the site tables in the crystallography panel and in the Molecule notecard using this modifier key and the arrow keys. Some window managers capture certain sequences, so be sure to select one that works for your desktop.| Usted puede mover entre las cajas para los datos de los sitios cristallograficos y tambien entrelos sitios moleculares. Este movamiento esta possible utilisando las quatros flechas juntos con un llave de modificación. Se existe administradores de vantans que utilisan unos de los llaves de modificación para otras cosa, entonces es importante que usted opta un llave que no esta utilisado para su administrador de ventana.| Vous pouvez vous déplacer de case en case pour chaque site cristallographique ou moléculaire avec les quatres flèches et cette touche. Certains gestionnaires de fenêtres utilisent ces mêmes combinaisons, attention!.| Mit Hilfe der Pfeil-Tasten können Sie sich durch die einzelnen Eingabefelder bewegen. Dies ist jedoch nicht mit allen Fenster-Managern möglich. default_filepath| The file dialog used for loading and saving files uses the current working directory as its starting point. This may be undesireble on Windows or if TkAtoms is launched from the desktop on Unix. You can state a starting place with this variable. Use the button to the left to invoke a file dialog for selecting the value of this variable.| La pequeña ventana utilisador por entrar y grabar ficheros utilisa el directorio corriente como el incumplimiento. Eso no es la mejor cosa con Windows y tal vez con Unix tampoco. Si usted especifica un directorio la ventana para especificar los ficheros lo utiliza. Puede el boton al derecho para mirir los directorios.| La fenêtre pour spécifier les noms des fichiers utilise toujours le répertoire courrant, ce qui est un mauvais choix pour Windows et aussi souvent avec Unix. Si vous spécifiez un répertoire ici, cette fenêtre l'utilisera. Vous pouvez voir les répertoires avec le bouton de droite.| Legt fest, von welchem Startverzeichnis bzw. in welches Zielverzeichnis Daten geladen oder geschrieben werden sollen. convolve_dafs| When this variable is true the dafs calculation will be convolved by the core-hole lifetime of the central atom.| When this variable is true the dafs calculation will be convolved by the core-hole lifetime of the central atom.| When this variable is true the dafs calculation will be convolved by the core-hole lifetime of the central atom.| Mit dieser Option können Sie wählen, ob die DAFS-Berechnung bei der Berechnung der Lebenszeit des Core-holes berücksichtigt werden soll. plotting_hook| This is an unsupported and experimental variable. Do not use it.| Eso es un variable por un caractarística que no es soportado officalmente. Mejor no usarlo. | Ça c'est une variable qui n'est pas supportée. Ne l'utilisez pas.| Wird noch nicht unterstützt. foreground| This is the color used for text in entry windows and as the default foreground color.| Eso es el color del texto en las cajas de etrada y tambien es el color incumplimiento de otros tipos de texto.| Ça c'est la couleur du texte dans les fenêtres d'entrée et aussi la couleur par défaut des autres types de texte.| Diese Farbe wird für den Text in den Eingabefeldern und als Vordergrundfarbe genutzt. background| This color is used for the backdrop to TkAtoms| Este color es usado para el fondo en TkAtoms| Cette couleur est utilisée pour le fond dans TkAtoms| Diese Farbe wird für Hintergrunddarstellungen benutzt trough| This color is used in troughs behind all sliders.| Este color es usado por los 'troughs' atrás los 'sliders'.| Cette couleur est utilisée pour la glissière des boutons coulissants.| Diese Farbe wird für transparente Felder genutzt. entry| This color is the background in entry boxes. It is also used as a highlight color indicating mouse pass-over and for the labels on buttons.| Este color es el fondo de las cajas de entrada. Es tambien usado por las plabras sobra los botones y por un elemento sobresaliente quando el mouse passe sobre algunas cosas.| Cette couleur est utilisée pour le fond des boîtes d'entrée. Elle est aussi utilisée pour le texte des bulles d'aide.| Diese Farbe wird als Hintergrundfarbe für die Eingabefelder sowie zur Kennzeichung des Mauszeigers über einem Feld genutzt. label| This color is used for most static text (i.e. not the text in entry boxes).| Este color es usado por el texto estático (pero no por el texto a dentro las cajas de entrada).| Cette couleur est utilisée pour le texte statique (mais pas pour le texte des boîtes d'entrée).| Diese Farbe wird für Text, jedoch nicht innerhalb der Eingabefelder, benutzt. balloon| This is the background color in the pop-up help balloons.| Esto es el fondo de los globos de ayuda.| C'est la couleur des bulles d'aide.| Dies ist die Hintergrundfarbe in \"pop-up\" Menüs und Hilfstextblasen. button| This is the normal background color for buttons. It is also the color used for certain static text and the color indicating a selected check- or radiobutton.| Esto es el color normal de los botones. Es tambien el color que indica quando un boton-radio o un boton-check est selectado.| C'est la couleur des boutons. C'est aussi la couleur qui indique quand un bouton «radio» ou un bouton «check» est choisi.| Dies ist die normale Hintergrundfarbe für Felder. Ebenso wird diese Farbe für Texte und als Kennzeichnung für markierte Felder genutzt. buttonActive| Buttons change to this color when the mouse passes over.| Botones cambian a este color quando el mouse passe sobre el boton.| Les boutons changent de couleur quand la souris passe dessus.| Felder nehmen diese Farbe an, wenn der Mauszeiger über ihnen plaziert wird. sgbActive| Most active text in the space group browser is displayed in this color.| Casi todo el texto activo en el browser de grupos espaciales es escribado en este color.| La plupart du texte actif dans le répertoire des groupes de symétrie utilise cette couleur.| Farbe des aktiven Textes. sgbGroup| Active text indicating the current space group is displayed in this color in the space group browser.| El texto activo que indica el grupo espacial corriente es escribado en este color en el browser de los grupos espaciales.| Le texte actif indiquant le groupe de symmétrie courant est écrit dans cette couleur.| Mit dieser Farbe wird die aktive Raumgruppe im dazugehörigen Menü angezeigt. radio |Radio and checkbuttons are displayed in this color. |Radio and checkbuttons are displayed in this color. |Radio and checkbuttons are displayed in this color. |Radio and checkbuttons are displayed in this color. todo| This color is used as the backdrop to plotting canvases.| Este color es el fondo de las cajas para tirar funciónes.| Cette couleur est le fond pour dessiner les résultats.| Diese Farbe wird für die Balkenanzeige verwendet. plot| Lines in plotting canvases are drawn in this color.| Fonciónes son tirados en este color.| Les fonctions sont dessinées dans cette couleur.| Linien in den Darstellungen werden in dieser Farbe wiedergegeben. config_title| Configure TkAtoms| Configure TkAtoms| Configure TkAtoms| Konfiguriere TkAtoms never_ask_to_save |When this is true, TkAtoms will never inquire whether you want to save data before exiting the program. When it is false, TkAtoms will always ask whether to save data before terminating. |When this is true, TkAtoms will never inquire whether you want to save data before exiting the program. When it is false, TkAtoms will always ask whether to save data before terminating. |When this is true, TkAtoms will never inquire whether you want to save data before exiting the program. When it is false, TkAtoms will always ask whether to save data before terminating. |When this is true, TkAtoms will never inquire whether you want to save data before exiting the program. When it is false, TkAtoms will always ask whether to save data before terminating. ADB_location |This is the URL of a place on the web where the Atoms Database of input files is stored. |This is the URL of a place on the web where the Atoms Database of input files is stored. |This is the URL of a place on the web where the Atoms Database of input files is stored. |This is the URL of a place on the web where the Atoms Database of input files is stored. horae-071~svn536/attic/language/README0000644000175000017500000000575710103452650016421 0ustar segresegreBR Mar 9 2000 This directory contains files related to the language data used by Atoms and TkAtoms. Atoms is able to "speak" many different languages because all textual data (i.e. widget labels, warning messages, and so on) is read from external files at startup time. To make this process efficient at run and easy to use when actually writing code, the language data is read by Atoms in the form of interpretable perl code. Because the perl code is not so easy to maintain when updating or translating the language data itself, the data is contained in simple database files which can maintained using a spreadsheet or some similar database utility. The language data could be kept in a single file, but that seems a little unwieldy, given the quantity of data involved (over 360 entries at the time I am writing this). Instead I have divided the data into several files and grouped the data conceptually. For example, all help balloon entries are in one file, and all the strings used by the space group browser are in another, and so on. The data is contained in simple database files. All text is ascii. Records are separated by a line break. Fields in records are separated by a semicolon (;). Literal newlines in text strings are represented by \n. This means that virtually any database program should be able to read and write these database files. I personally use a little thing called Gaby (http://gaby.netpedia.net/). It is not exactly good, but it works. Use whatever program you like, but please observe the rules in the next paragraph. There are a few restrictions on the text data. The semicolon may not be used in text data as it will be confused with the record separator. Single quotes, dollar signs, at signs, and percent signs should be escaped using a backslash character. Double quotes should never be used. Beyond that, just about anything else is ok. In particular, accented characters using the ISO-8859-1 encoding can be used -- this lets you use things like è, á, ñ, ç, «, », and ß. Once perl 5.6 is released, we can start using unicode. This means that soon Atoms will be able to speak languages like Chinese, Japanese, Korean, Ethiopic, and so on. Each record in each file is organized like so: keyword ; English ; Spanish ; French ; German (etc) At the time of this writing, those are the only languages supported. (German isn't actually supported. There are entries in the German fields, but the entries are in English.) As I find more volunteers to do translations, I will append more fields to the end of each record and clearly explain the order. ------------------------------------------------------------------------------ MANIFEST table.labels titles and labels in TkAtoms table.help help balloons table.dialogs dialogs for Atoms and TkAtoms table.file_dialog strings for file dialog widget table.sgb strings for space group browser table.messages warnings/errors for atoms and tkatoms table.config strings for TkAtoms configuration frame README this file horae-071~svn536/attic/language/messages.dat0000644000175000017500000001246110103452650020030 0ustar segresegreno_sites| No sites were found in| Ningun sitio fue encontrado en| Aucun site n'a été trouvé dans| Keine Gitterplätze in writing| Writing file to| Escribiendo archivo en| Ecrit le fichier dans| Schreibe Datei cannot_write| could not write to| No pude escribir en| Il n'est pas possible d'écrire dans| Datei kann nicht geschrieben werden no_directory| could not read directory:| No pude leer el directorio:| Il n'est pas possible de lire dans le répertoire:| Verzeichnis nicht vorhanden: make_error| takes an even number of arguments| recive un numero par de argumentos| nécessite un nombre pair d'arguments| Nur eine gerade Anzahl erlaubt ! title| title| titulo| titre| Titel tainted_vector| Atoms detected tainted data among the vector coordinates| Atoms detecto datos corruptos entre las coordenadas de vectores| Atoms a trouvé des données erronées parmi les coordonnées du vecteur| Atoms hat ungültige Eintrage in den Vektorkoordinaten gefunden tainted_atoms| Atoms detected tainted data among the atom coordinates| Atoms detecto datos corruptos entre las coordenadas atomicas| Atoms a trouvé des données non valide parmi les coordonnées des atomes| Atoms detected tainted data among the atom coordinates line| line| linea| ligne| Zeile file| file| fichero| fichier| Datei deprecated| No longer a keyword in Atoms| Esta palabra clave ya no es valida en Atoms.| Ce mot clé n'est pas valide dans Atoms| Wird nicht mehr als Schlüsselwort verwendet. dopants| The \"dopants\" keyword is not currently supported| La palabra clave \"dopants\" no esta soportada| Le mot \"dopants\" n'est pas encore supporté!| Dotierungen werden im Augenblick noch nicht unterstützt basis| Not doing \"basis\" lists at this time| Dejo de hacer listas de \"basis\" en este momento| Ne fait pas encore des listes de \"basis\"| Hier kann keine Basis gewählt werden. unknown_keyword| Unknown keyword| Palabra clave desconocida| Mot inconnu| Unbekanntes Schlüsselwort one_gas| This must be between 0 and 1 -- reset to 0.| Esto toma valores entre 0 y 1 -- reevaluado en 0| La valeur doit être entre 0 et 1 -- elle est fixée à 0.| Wert muß zwischen 0 und 1 liegen, - wird auf 0 zurückgesetzt. all_gases| The fill gas percentages must sum to a value between 0 and 1. All three will be reset to 0.| Los porcentajes de gases deben sumar a un valor entre 0 y 1. Los tres valores seran reevaluados como 0.| La somme des fractions de gaz doit être entre 0 et 1, sinon tous les trois seront fixés à 0.| Der Gasmischungsanteil muß zwischen 0 und 1 liegen. Alle Werte wurden auf 0 zurückgesetzt. rmax| The cluster size \"rmax\" must be a positive number. Resetting \"rmax\" to its default value.| El radio del cluster \"rmax\" debe ser un numero positivo. Redefiniendo \"rmax\" a su valor basico.| Le rayon maximum du cluster \"rmax\" doit être positif. Il a été fixé à sa valeur par défaut.| rmax muß eine positive Zahl sein und wird zurückgesetzt. no_core| You did not specify a central atom.| Ud. no especifico el atomo central.| Vous devez spécifier un atome central.| Kein Zentralatom festgelegt. unknown_core| is not one of the unique atoms.| no es uno de los atomos unicos.| n'est pas une des positiom asymétriques.| Ungültiges Zentralatom. bad_edge| The absorption edge must be one of K, L1-3, M1-5, N1-7, O-17, or P1-3. The edge has been reset to K.| El borde de absorcion debe ser uno de entre K, L1-3, M1-5, N1-7, O-17 o P1-3. El borde fue reasignado a K.| Le seuil d'absorption doit être K, L1-3, M1-5, N1-7, O-17 ou P1-3. Le seuil K a été mis.| Mögliche Absoptionskanten: K, L1-3, M1-5, N1-7, O1-7 oder P1-3. Wert wurde auf K zurückgesetzt. no_template| could not open template file| no pudo abrirse el archivo de templado| le fichier 'template' n'a pu être ouvert| Kann Template-Datei nicht öffnen no_atp| No such atp file:| No existe este archivo atp:| Il n'y a pas de fichier atp:| atp Datei existiert nicht: require_fp| You must select an absorption data resource which supplies f'. Henke, Chantler, and Sasaki are your choices.| You must select an absorption data resource which supplies f'. Henke, Chantler, and Sasaki are your choices.| Vous devez choisir une table pour le calcul de f'. Henke, Chantler et Sasaki sont des choix possibles.| Es muß eine der folgenden Datenquellen gewählt werden:f'. Henke, Chantler oder Sasaki. invalid_input| not a valid input file for Atoms.| not a valid input file for Atoms.| Le fichier d'entrée pour Atoms n'est pas valide.| Ungültige Input-Datei. no_reflection| You did not specify a reflection.| You did not specify a reflection.| Vous n'avez pas spécifié la réflexion| Es wurde keine Reflexion festgelegt. calculating_dafs| Calculating the anomalous diffraction simulation| Calculating the anomalous diffraction simulation| Calcul de la simulation de la diffraction anomale.| Simulation der anormalen Brechung not_a_group| You have specified an unknown space group symbol. | Ud. ha especificado un symbolo desconocido para el grupo espacial. | Vous avez sécifié un symbol de groupe d'espace inconu. | Unbekannte Raumgruppe ! not_an_element| is not an element symbol| is not an element symbol| is not an element symbol| is not an element symbol at_line| at line| at line| at line| at line at_site| at site| at site| at site| at site adb_unknown |You requested an unknown ADB file |You requested an unknown ADB file |You requested an unknown ADB file |You requested an unknown ADB file horae-071~svn536/attic/ifeffit.h0000644000175000017500000000326010750170017015530 0ustar segresegre/************************* * C header file Ifeffit * *************************/ #if defined(WIN32) || defined(_WIN32) || defined(__WIN32__) #define IFF_EXPORT(a) __declspec(dllexport) a _stdcall #define IFF_INTERN(a) a _stdcall #else #define IFF_EXPORT(a) a #define IFF_INTERN(a) a #endif /* main interface routines */ IFF_EXPORT(int) iff_exec(char *); IFF_EXPORT(int) ifeffit(char *); IFF_EXPORT(int) iff_get_string(char *, char *); IFF_EXPORT(int) iff_put_string(char *, char *); IFF_EXPORT(int) iff_get_scalar(char *, double *); IFF_EXPORT(int) iff_put_scalar(char *, double *); IFF_EXPORT(int) iff_get_array(char *, double *); IFF_EXPORT(int) iff_put_array(char *, int *, double *); IFF_EXPORT(int) iff_get_echo(char *); IFF_EXPORT(char*) iff_strval(char *); IFF_EXPORT(double) iff_scaval(char *); /* raw interfaces to the fortran functions: these may need system level alterations as they assume 1.trailing underscore 2.char lengths as int at end of argument list these appear to be the unix norm. */ #if defined(WIN32) || defined(_WIN32) || defined(__WIN32__) int _stdcall IFFEXECF(char *, int); int _stdcall IFFGETSTR(char *, int, char *, int); int _stdcall IFFGETSCA(char *, int, double *); int _stdcall IFFGETARR(char *, int, double *); int _stdcall IFFPUTARR(char *, int, int *, double *); int _stdcall IFFGETECHO(char *, int); char* _stdcall IFF_STRVAL(char *); double _stdcall IFF_SCAVAL(char *); #else int ifeffit_(char *, int); int iffgetstr_(char *, char *, int, int); int iffgetsca_(char *, double *, int); int iffgetarr_(char *, double *, int); int iffputarr_(char *, int *, double *, int); int iffgetecho_(char *, int); #endif /* end */ horae-071~svn536/attic/scripts/0000755000175000017500000000000011577676444015460 5ustar segresegrehorae-071~svn536/attic/scripts/cgi/0000755000175000017500000000000011577676444016222 5ustar segresegrehorae-071~svn536/attic/scripts/cgi/atoms.cgi0000755000175000017500000005734410370764336020035 0ustar segresegre#!/usr/bin/perl ###################################################################### ## CGI version of Atoms version 3.0.1 ## copyright (c) 1998-2005 Bruce Ravel ## bravel@anl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### my $cvs_info = '$Id: atoms.cgi,v 1.5 2000/10/17 18:30:17 bruce Exp $ '; ## Time-stamp: <06/02/03 13:36:45 bruce> ###################################################################### ## Install this some place your web server can find it and then you ## can serve up Atoms over the Web. Be sure to configure the ## variables in and just after the BEGIN block. ###################################################################### ## To Do: ## ## -- called with file, then press clear button, file argument ## remains in URL ## -- under lynx, save as name includes query info ###################################################################### ## Code: ## ------------------------------------------------------------------- ## These lines need to be fixed by the web administrator installing ## WebAtoms. BEGIN { my $extra_INC = # Set this if you have Atoms installed "/home/bruce/perl"; # outside of Perl's normal search path ($extra_INC) and unshift @INC, $extra_INC; } my $atoms_help = # the Web-space location of the help file "file://localhost/home/bruce/perl/atoms/cgi/WebAtoms_help.html"; my $ADB_search = # URL of ADB search form "somewhere"; my $ADB_directory = # the real-disk location of the ADB files "/www/apache/htdocs/cgi-data/atoms/ADB/"; ## ------------------------------------------------------------------- ## On millenia: ## ## BEGIN { ## my $extra_INC = ""; # Set this if you have Atoms installed ## ## "/home/ravel/perl"; # outside of Perl's normal search path ## ($extra_INC) and unshift @INC, $extra_INC; ## } ## my $atoms_help = ## "http://cars9.uchicago.edu/cgi-data/atoms/WebAtoms_help.html"; ## my $ADB_search = ## "http://cars9.uchicago.edu/cgi-bin/atoms/Atoms-Search.cgi"; ## my $ADB_directory = ## "/www/htdocs/cgi-data/atoms/ADB/"; ## note that this is the actual location of WebAtoms_help.html on ## millenia ## /millenia/www/apache/htdocs/cgi-data/atoms ## apparently the URL above is mapped to that location. ## the actual location on millenia of the script itself is ## /millenia/www/apache2/cgi-bin/atoms/ my $version = "1.8 (Atoms $Xray::Atoms::VERSION)"; # (split(' ', $cvs_info))[2] || "pre_release"; my $date = "3 February, 2005"; # (split(' ', $cvs_info))[3] || "Oct 11 1999"; ## =============================== load methods require 5.004; use strict; use Carp; use Xray::Xtal; $Xray::Xtal::run_level = 2; use Xray::Atoms qw(build_cluster rcfile_name number); use Xray::ATP; # qw(parse_atp); use Chemistry::Elements qw(get_Z); use CGI; # load CGI routines use CGI::Carp 'fatalsToBrowser'; $CGI::POST_MAX=1024 * 1000; # max 1M posts my $q = new CGI; # create new CGI object my $inpfile = $q->param('file'); $q->delete('file'); ($ADB_directory =~ /\/$/) or $ADB_directory .= '/'; my %values = (); # values hash (a few need to be pre-set) $values{edge} = ' '; $values{central_index} = 1; $values{nsites} = 10; $values{rmax} = 10; $values{atp} = ($Xray::Atoms::prefer_feff_eight) ? 'feff8' : 'feff'; $values{debug} = $q->param('debug'); my ($atoms,$feff) = ($q->small('ATOMS'), $q->small('FEFF')); my $bruce_home = "http://cars9.uchicago.edu/~ravel/"; my $atoms_url = $bruce_home . "software/"; my $atoms_home = $atoms_url; my @edge_names = (" ", qw(K L1 L2 L3 M1 M2 M3 M4 M5)); my @elem_names = (" ","H","He","Li","Be","B","C","N","O","F","Ne", "Na","Mg","Al","Si","P","S","Cl","Ar","K","Ca", "Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn", "Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y","Zr", "Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In", "Sn","Sb","Te","I","Xe","Cs","Ba","La","Ce","Pr", "Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm", "Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au", "Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac", "Th","Pa","U","Np","Pu"); my $table_params = {qw(border 0 cellspacing 0 cellpadding 2 align CENTER bgcolor tan)}; my $table_row = {qw(align CENTER valign CENTER)}; my @atp_files = qw(feff feff8 atoms absorption xyz alchemy unit p1 p1_cartesian symmetry gnxas_cry gnxas_sym); # geom); my %atp = ( # labels for atp file popup feff => 'feff6.inp', feff8 => 'feff8.inp', atoms => 'atoms.inp', absorption => 'absorption', xyz => 'xyz', alchemy => 'alchemy', unit => 'unit cell', p1 => 'p1.inp', p1_cartesian => 'cartesian P1 file', symmetry => 'symmetry', gnxas_cry => 'GNXAS cry', gnxas_sym => 'GNXAS sym', #geom => 'geom.dat', ); my %output = ( feff => 'feff.inp', feff8 => 'feff.inp', atoms => 'atoms.inp', absorption => 'absorption.dat', xyz => 'xyz.lis', alchemy => 'alchemy.lis', unit => 'unit.dat', p1 => 'p1.inp', p1_cartesian => 'cartesian.dat', symmetry => 'symmetry.dat', gnxas_cry => 'cluster', gnxas_sym => 'cluster', #geom => 'geom.dat', ); ## ----- Installation tool ------------------------------------------- ## This next bit is only run by the web administrator at install time. ## It is accessed by running `atoms.cgi -install' at the command line ## in the installation directory. Normally, this block is ignored by ## the script. if ($ARGV[0] =~ /-{1,2}install/i) { my $pwd = `pwd`; print < new(); my $keywords = Xray::Atoms -> new(); $keywords -> make('identity' => "WebAtoms $version", die=>2, 'quiet' => 1, 'www_warn' => ""); ($inpfile) and import_data($ADB_directory.$inpfile, $keywords, \%values); ($q->param) or $run_atoms = 0; # this is the first call! ($q->param('redisplay')) and $run_atoms = 0; if ($q->param('text_entry')) { # $run_atoms = 0; $q->param(text_entry=>0); }; if ($q->param('list_entry')) { # $run_atoms = 0; $q->param(list_entry=>0); }; if ($q->param('Clear')) { $inpfile = ""; $run_atoms = 0; $q->delete_all; (my $uu = $q->url()) =~ s/\?.*$//; $q->redirect($uu); }; ((not $q->param('text_entry')) and (not $q->param('list_entry'))) and $q->param(list_entry=>1); #$red_message .= "text = " . $q->param('text_entry') . $/; #$red_message .= "list = " . $q->param('list_entry') . $/; ## cell parameters foreach my $key (qw(space_group a b c alpha beta gamma)) { last unless $run_atoms; my $val = $q->param($key); if (($key eq 'space_group') and ($val =~ /^\s*$/)) { $red_message .= "$/You have not specified a space group.$/"; $run_atoms = 0; last; }; next unless ($val); if ( ($val) or ($val =~ /^\s*$/) ) { $cell -> make($key => $val); ## what about non-standard settings...? ($values{$key}) = $cell->attributes($key); if ($Xray::Xtal::xtal_fatals) { $red_message .= $Xray::Xtal::xtal_fatals; $run_atoms = 0; }; }; }; ## operational keywords foreach my $key (qw(rmax edge titles)) { last unless $run_atoms; if (($q->param($key)) and ($q->param($key) !~ /^\s*$/)) { if ($key eq 'titles') { my $eol = $/ . "+"; # split title text into lines my @t = split /$eol/, $q->param('titles'); $keywords->{'title'} = []; map {$keywords->make('title'=>$_)} @t; } else { $keywords -> make($key => $q->param($key)); }; }; }; ## fill up the sites array my $i = 0; my %map = (); ($q->param('nsites')) and $values{nsites} = $q->param('nsites'); foreach my $s (1 .. ($values{nsites})) { last unless $run_atoms; my ($e, $x, $y, $z, $t) = ($q->param('elem'.$s), $q->param('x'.$s), $q->param('y'.$s), $q->param('z'.$s), $q->param('tag'.$s)); next if ($e =~ /^\s*$/); unless (($e) and (get_Z($e))) { $e =~ s/\s+$//; $red_message .= "\"$e\" is not a valid element.$/"; $run_atoms = 0; next; }; $map{$s} = $i; $sites[$i] = Xray::Xtal::Site -> new($i); $x = number($x, 2, $keywords) + number($q->param("shiftx"), 2, $keywords); $y = number($y, 2, $keywords) + number($q->param("shifty"), 2, $keywords); $z = number($z, 2, $keywords) + number($q->param("shiftz"), 2, $keywords); $sites[$i] -> make(Element=>$e, X=>$x, Y=>$y, Z=>$z, Tag=>$t); ($t) = $sites[$i] -> attributes('Tag'); ## parse_atp in Atoms.pm uses the $keywords->{'sites'} to generate ## the , so I must load that up as well ... $keywords -> make('sites'=> $e, $x, $y, $z, $t, 1); ++$i; }; if ($run_atoms and not $i) { $run_atoms = 0; $red_message .= "$/You have not defined any sites.$/"; }; if ($run_atoms) { if ($q->param('central_index')) { $values{central_index} = $q->param('central_index'); $values{core_tag} = $map{$values{central_index}}; if ($sites[$values{core_tag}]) { $values{core_tag} = $sites[$values{core_tag}] -> {Tag}; $keywords -> make('core'=>$values{core_tag}); } else { $red_message .= "$/You have selected an undefined site as the central atom.$/"; $run_atoms = 0; }; }; if ($run_atoms and $cell -> {Space_group}) { $cell -> verify_cell(); ($Xray::Xtal::xtal_fatals) or $cell -> populate(\@sites); $keywords -> verify_keywords($cell, \@sites, 2); $red_message .= $Xray::Xtal::xtal_warnings; if ($Xray::Xtal::xtal_fatals) { $red_message .= $Xray::Xtal::xtal_fatals; $run_atoms = 0; } $red_message .= $keywords -> {www_warn}; }; $red_message .= $cell -> warn_shift(); $red_message .= $cell -> cell_check(); }; ## foreach my $key (qw(space_group a b c alpha beta gamma)) { ## $red_message .= $key . " " . $cell->{ucfirst($key)} . "\n"; ## } ## $run_atoms = 0; ## generate the appropriate page if ($q->param('actual')) { my $atp = $q->param('atp') || 'feff'; print $q->header('text/plain'); my $result = messages($q, \%values, 1); ## foreach my $key (qw(space_group a b c alpha beta gamma)) { ## print join(" ", $key, $cell->{ucfirst($key)}, "|", $q->param($key), "\n"); ## } run_atoms($q, $atp, $cell, $keywords, \@cluster, \@neutral, \$result); print $result; } elsif ($run_atoms) { my $atp = $q->param('atp') || 'feff'; $q->param(-name=>'actual', -value=>1, text_entry=>0, list_entry=>0); my $this = $q->url(); (my $redir = $q->url(-query=>1)) =~ s/atoms.cgi/$output{$atp}/; print $q -> redirect($redir); } else { top($q, \%values); messages($q, \%values, 0); atoms_keywords($q, \%values); site_table($q, \%values); bottom($q, \%values); }; ## ---------------------------------------------------------------------- ## This is the end! ######################################################################### ## subroutines ## gather and print the output file sub run_atoms { my ($q, $atp, $cell, $keywords, $r_cluster, $r_neutral, $r_result) = @_; ## foreach my $key (qw(space_group a b c alpha beta gamma)) { ## print $key . " " . $$r_cell->{ucfirst($key)} . "\n"; ## } ## exit; build_cluster($cell, $keywords, $r_cluster, $r_neutral); my $contents = ""; $q->autoEscape(1); my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, $r_cluster, $r_neutral, \$contents); #my %subs = {'<'=>'<', '>'=>'>'}; #my $sub_keys = join('', keys(%subs)); #$contents =~ s/([$sub_keys])/$subs{$1}/eg; $$r_result .= $contents; }; ## Header materials for atoms data entry page sub top { my $q = $_[0]; my $r_values = $_[1]; print $q->header, # create the HTTP header $q->start_html(-title=>'ATOMS', -bgcolor=>'white', -meta=>{'copyright'=>'copyright 1999-2005 Bruce Ravel'} ), $q->h1({align=>'CENTER'}, 'ATOMS on the Web'); my $paragraph = "$atoms is a program for generating lists of atomic coordinates from crystallographic data. The primary use of $atoms is to create input files suitable for running the " . $q->i("ab initio") . " XAFS program $feff, however several other interesting output formats are available."; print $q->p($paragraph); $paragraph = "This web page demonstrates the main features of $atoms. It consists of a rather large form which you may fill in with data describing your crystal. "; ($ADB_search) and $paragraph .= $q->a({href=>$ADB_search}, "You may also search a database of input data for $atoms."); $paragraph .= " After clicking the \"Run Atoms\" button, your browser will display an input file suitable for running $feff (or perhaps some other kind of interesting output file). You can get help about any of the parameters by following the link bound to the parameter name."; print $q->p($paragraph); $paragraph = "This web page does not offer " . $q->a({href=>"$atoms_help#features"}, 'all the features') . " available in the version of $atoms which you can run on your own computer. Please see the "; $paragraph .= $q->a({href=>$atoms_home}, "$atoms homepage"); $paragraph .= " for complete details."; print $q->p($paragraph), $q->hr(); }; ## print out error and warning messages sub messages { my $q = $_[0]; my $r_values = $_[1]; my $output = $_[2]; return unless (($red_message) or ($q->param('debug')) ); if ($q->param('debug')) { #foreach my $key ($q->param) { # my $start = ($output) ? " * $key -> " : $q->b("$key -> ") ; # print $start; # my @values = $q->param($key); # print join(", ",@values); # my $end = ($output) ? $/ : $q->br(); # print $end; #} require Data::Dumper; $red_message .= $/; $red_message .= Data::Dumper -> Dump([$cell, $keywords, $values{core_tag}, $run_atoms], [qw(*cell *keywords core_tag, run_atoms)]); }; if ($output) { $red_message =~ s|$/|$/ * |g; my $ret_str = " * ", '-' x 70, $/, ' * '; $ret_str .= $red_message; $ret_str .= $/, " * ", '-' x 70, $/; return $ret_str; } else { print $q->font({color=>'red'}, $q->pre($red_message)); print $q->hr(); }; }; ## Big table of Atoms keywords, including operational and unit cell parameters sub atoms_keywords { my $q = $_[0]; my $r_values = $_[1]; ## Operational parameters and space group print $q->startform(), #$q->hidden('debug', $values{debug}); $q->table($table_params, $q->Tr($table_row, $q->td({-colspan=>6}, $q->submit(-name=>'Run ATOMS', -value=>'Run ATOMS'), $q->submit(-name=>'Clear', -value=>'Clear'), $q->reset )), $q->Tr($table_row, $q->td($q->a({href=>"$atoms_help#title"}, $q->b('Titles'))), $q->td({-colspan=>5}, $q->textarea(-name=>'titles', -default=>$$r_values{titles}, -rows=>6, -columns=>50))), $q->Tr($table_row, [ $q->td({-colspan=>6}, $q->b('Operational Parameters')), $q->td([$q->a({href=>"$atoms_help#space_group"}, $q->b('Space', $q->br(), 'Group: ')), $q->textfield(-name=>'space_group', -default=>$$r_values{space_group}, -size=>10, -maxlength=>20), $q->a({href=>"$atoms_help#rmax"}, $q->b('Rmax: ')), $q->textfield(-name=>'rmax', -default=>$$r_values{rmax}, -size=>10, -maxlength=>20), $q->a({href=>"$atoms_help#edge"}, $q->b('Edge: ')), $q->popup_menu(-name=>'edge', -values=>[@edge_names], -default=>$$r_values{edge},) ]), ]), $q->Tr($table_row, $q->td($q->a({href=>"$atoms_help#output"}, $q->b('Output', $q->br(), 'Type: '))), $q->td($q->popup_menu(-name=>'atp', -values=>[@atp_files], -default=>$$r_values{atp}, -labels=>\%atp)), $q->td($q->a({href=>"$atoms_help#shift"}, $q->b('Shift: '))), $q->td($q->textfield(-name=>'shiftx', -default=>$$r_values{'shiftx'}, -size=>10, -maxlength=>20)), $q->td($q->textfield(-name=>'shifty', -default=>$$r_values{'shifty'}, -size=>10, -maxlength=>20)), $q->td($q->textfield(-name=>'shiftz', -default=>$$r_values{'shiftz'}, -size=>10, -maxlength=>20)), ), $q->Tr($table_row, [ $q->td({-colspan=>6,}, $q->b('Lattice Constants and Angles')), $q->td([$q->a({href=>"$atoms_help#abc"}, $q->b('A: ')), $q->textfield(-name=>'a', -default=>$$r_values{'a'}, -size=>10, -maxlength=>20), $q->a({href=>"$atoms_help#abc"}, $q->b('B: ')), $q->textfield(-name=>'b', -default=>$$r_values{'b'}, -size=>10, -maxlength=>20), $q->a({href=>"$atoms_help#abc"}, $q->b('C: ')), $q->textfield(-name=>'c', -default=>$$r_values{'c'}, -size=>10, -maxlength=>20)]), $q->td([$q->a({href=>"$atoms_help#alpha"}, $q->b('Alpha: ')), $q->textfield(-name=>'alpha', -default=>$$r_values{'alpha'}, -size=>10, -maxlength=>20), $q->a({href=>"$atoms_help#beta"}, $q->b('Beta: ')), $q->textfield(-name=>'beta', -default=>$$r_values{'beta'}, -size=>10, -maxlength=>20), $q->a({href=>"$atoms_help#gamma"}, $q->b('Gamma: ')), $q->textfield(-name=>'gamma', -default=>$$r_values{'gamma'}, -size=>10, -maxlength=>20)]), $q->td({-colspan=>6}, $q->submit(-name=>'Run ATOMS', -value=>'Run ATOMS'), $q->submit(-name=>'Clear', -value=>'Clear'), $q->reset ), ])); print $q -> p(); }; ## Big table of site parameters sub site_table { my $q = $_[0]; my $r_values = $_[1]; my @sites = &make_n_sites($r_values); print $q->table($table_params, $q->Tr($table_row, [ $q->td({-colspan=>6}, $q->b('Table of Crystallographic Sites')), $q->th([$q->a({href=>"$atoms_help#central"}, 'Cent.'), $q->a({href=>"$atoms_help#element"}, 'Element'), $q->a({href=>"$atoms_help#xyz"}, 'X'), $q->a({href=>"$atoms_help#xyz"}, 'Y'), $q->a({href=>"$atoms_help#xyz"}, 'Z'), $q->a({href=>"$atoms_help#tag"}, 'Tag')]), @sites, $q->td({-colspan=>6}, $q->submit(-name=>'Run ATOMS', -value=>'Run ATOMS'), $q->submit(-name=>'Clear', -value=>'Clear'), $q->reset ), $q->td({-colspan=>6}, $q->b('Redisplay with this many sites:'), $q->textfield(-name=>'nsites', -default=>$$r_values{'nsites'}, -size=>3, -maxlength=>20), $q->submit(-value=> 'Do it!', -name=>'redisplay'), $q->a({href=>"$atoms_help#overview"}, $q->b('Explain')) ), ##($q->param('list_entry')) ? ##$q->td({-colspan=>6}, ## $q->b('Press here to redisplay with ' . ## 'text entry of element symbols:'), ## $q->submit(-name=>'text_entry', ## -value=>'Do it!'), ## $q->a({href=>"$atoms_help#overview"}, ## $q->b('Explain')) ) : ##$q->td({-colspan=>6}, ## $q->b('Press here to redisplay with ' . ## 'list entry of element symbols:'), ## $q->submit(-name=>'list_entry', ## -value=>'Do it!'), ## $q->a({href=>"$atoms_help#overview"}, ## $q->b('Explain')) ), ])); print $q->endform; }; ## trailing materials for atoms data input page sub bottom { my $q = $_[0]; my $r_values = $_[1]; print $q->hr(), "Web$atoms version $version ($date)", $q->br(), "$atoms is copyright © 1998-2005 Bruce Ravel", $q->br(), $q->a({href=>$atoms_home}, "$atoms homepage"), $q->br(), $q->a({href=>$bruce_home}, "Bruce's homepage"); print $q->end_html, $/; # end the HTML }; ## generate a list of table rows for the sites sub make_n_sites { my $r_values = $_[0]; my $ns = $$r_values{nsites}; my $total = $ns + 1; my @table = (); my %labels = (); map {$labels{$_} = ' '.$_} (0..$ns); my @radio = $q->radio_group(-name=>'central_index', -values=>[(1..$ns)], -default=>$$r_values{central_index}, -labels=>\%labels); while ($ns) { my $this = $total - $ns--; my $elem = ($q->param('text_entry')) ? $q->textfield(-name=>'elem'.$this, -default=>$$r_values{'elem'.$this}, -size=>3, -maxlength=>20) : $q->popup_menu(-name=>'elem'.$this, -values=>[@elem_names], -default=>$$r_values{'elem'.$this},); my @site = ( $radio[$this-1], $elem, $q->textfield(-name=>'x'.$this, -default=>$$r_values{'x'.$this}, -size=>8, -maxlength=>20), $q->textfield(-name=>'y'.$this, -default=>$$r_values{'y'.$this}, -size=>8, -maxlength=>20), $q->textfield(-name=>'z'.$this, -default=>$$r_values{'z'.$this}, -size=>8, -maxlength=>20), $q->textfield(-name=>'tag'.$this, -default=>$$r_values{'tag'.$this}, -size=>10, -maxlength=>20) ); push @table, $q->td([@site]); }; return @table; }; sub import_data { my ($fname, $keys, $r_values) = @_; unless (-e $fname) { $red_message .= $q->pre("Error reading $fname.\n$!"); return; }; $keys -> parse_input($fname, 2); foreach my $v (qw(a b c alpha beta gamma rmax)) { ($keys->{$v}) and $$r_values{$v} = $keys->{$v}; }; ($keys->{space}) and $$r_values{space_group} = $keys->{space}; ($keys->{title}) and $$r_values{titles} = join($/,@{$keys->{title}}); if ($keys->{shift}) { $$r_values{shiftx} = $ {$keys->{shift}}[0]; $$r_values{shifty} = $ {$keys->{shift}}[1]; $$r_values{shiftz} = $ {$keys->{shift}}[2]; }; if ($keys->{sites}) { my $i = 0; foreach my $s (@{$keys->{sites}}) { ++$i; $$r_values{"elem".$i} = $$s[0]; $$r_values{"x".$i} = $$s[1]; $$r_values{"y".$i} = $$s[2]; $$r_values{"z".$i} = $$s[3]; $$r_values{"tag".$i} = $$s[4]; (lc($$s[4]) eq lc($keys->{core})) and $$r_values{central_index} = $i; }; $$r_values{nsites} = $i; }; undef($keys->{core}); }; ## Local Variables: ## time-stamp-line-limit: 25 ## End: horae-071~svn536/attic/scripts/cgi/WebAtoms_help.html0000644000175000017500000002344010370764336021630 0ustar segresegre WebAtoms Help

WebAtoms Help

This page provides quick, on-line help for using WebATOMS. For complete documentation of ATOMS and its algorithms, please check out the ATOMS documentation page.

This page is basically just a big long list of the keywords in ATOMS with a few words of explanation. Just enough to get you going.

Overview

Run Atoms button

Click this button to submit your crystallographic data.

Clear button

Click this button to start over with a fresh page.

Reset button

Click this button to reset everything to its starting values. This is most useful when modifying an input file read in from the Atoms Database.

Adding more atom positions

At the bottom of the form is a space to indicate how many atom positions you need. Simply fill in the number and press the button marked "Do it!".

A, B, and C

Fill in these text fields with the lengths of the unit cell axes. These should be numbers in Ångstroms. For many space groups, it is ok to leave some of these blank. For example, for the cubic groups, you only need to specify A. For hexagonal and trigonal groups, you need to specify A and C, but you can leave B blank. For low symmetry groups, you will, of course, need to specify all three.

Alpha

Use this text field to specify the angle between the B and C axes. This is needed for rhombohedral groups in the rhombohedral setting, triclinic groups, and some settings of some monoclinic groups.

Beta

Use this text field to specify the angle between the A and C axes. This is needed for triclinic groups, and the standard settings of monoclinic groups.

Central Atom

Choose a site from the list of unique sites to be the central atom of your cluster by selecting the radio button in the row containing that site.

Edge

Select a symbol from the popup menu. This is the symbol of the absorption edge to use when ATOMS writes a FEFF input file. If you leave the popup widget blank, then ATOMS will choose an edge for you. If your central atom is lighter than Cerium (Ce, number 58), the K edge will be used. Otherwise the L3 edge is used.

Element

Specify the atomic species occupying a site by entering its one- or two letter symbol in this column.

Gamma

Use this text field to specify the angle between the A and B axes. This is needed for triclinic groups, and the certain settings of some monoclinic groups. For hexagonal, trigonal, and rhombohedral groups in the trigonal setting, ATOMS will set this to 120 for you.

Output Types

Use this popup menu to select the type of calculation you would like ATOMS to make. You choices include input files for FEFF6 and FEFF8, a couple of common file formats for ball-and-stick viewers (alchemy and xyz), a list of the entire contents of of the unit cell (p1.inp), a non-stoichiometric description of the unit cell (unit.dat), some calculations involving tables of absorption coefficients (absorption), and two input formats for the GNXAS' CRYMOL program.

Rmax

This defines the size of the cluster to be calculated by ATOMS. It should be a positive number in Ångstroms. It can also be left blank in which case ATOMS will choose a sensible default.

Shift

Some space groups are commonly referenced to a choice of symmetry positions. If your source of crystal data references the structure to a symmetry position other than the one that ATOMS uses, you will need to specify the vector by which all the unique sites ill need to be shifted so that the calculation will be made correctly. In most situations it will be clear that you will need to use a shift vector because the atom list in the FEFF input file will be wrong and WebATOMS will print a little note to you browser.

Site Tag

Specify a unique label for a site in this column. These can be up to 10 characters long. These tags are used to differentiate between different sites which contain the same atomic species.

Space Group

Use this text field to enter the symbol for the space group of your crystal. ATOMS is capable of interpreting lots of different things as a space group symbols, including Hermann-Maguin symbols, Schoenflies symbols, numeric indeces from the International Tables, and some special words like "fcc" and "diamond". You have a lot of latitude as to how you write the symbols. With only a few obscure exceptions, spaces can be used in writing the space group group symbols or they can be omited. "pm3m" means the same thing as "P m 3 m".

Titles

Use this text field to enter any user-defined title lines that you would like to have printed in the output of the ATOMS calculation.

X, Y, and Z coordinates

Specify the fractional coordinate of a site in one of the cell axis directions. You may use simple fractions such as "1/2".

Features of ATOMS

Although WebATOMS is pretty handy at generating input files for FEFF and other interesting kinds of files, there are many features of ATOMS which are only available in the version that you download and run on your own computer. Here is an incomplete list of features. Perhaps this will entice you to try it out!

  1. Fine grained control over the appearence and content of the output files and the ability to make entirely new kinds of output files.

  2. Dopants can be used.

  3. Other functionality, such as calculations using tables of absorption coefficients, DAFS simulations, powder diffraction simulations (coming soon), and conversion of molecule files into FEFF input files.

  4. The ability to have ATOMS communicate with you in languages other than English. Currently supported are French, Spanish, and German.

  5. Object oriented perl libraries which you can use in your own programs.

Bruce Ravel
Modified: 3-Feb-2006 horae-071~svn536/attic/scripts/cgi/README0000644000175000017500000001121610103452650017052 0ustar segresegreBruce Ravel Time-stamp: <2001/01/18 21:43:55 bruce> This is the README file for atoms.cgi -- the version of Atoms intended to run on the web. There is no automatic installation procedure because there are several things that the web administrator must take care of which depend on the specific configuration of the server. It seems easier to me to just have you directly edit atoms.cgi rather than use some silly little interactive configuration tool. 1. Make sure that Atoms is installed on the server and that it works. In fact, it is not important that atoms.pl or tkatoms.pl actually be installed. atoms.cgi does not call either of those programs. What is important is that all of Atoms's library files be installed correctly. If you can run atoms.pl or tkatoms.pl, then all of the library files are well installed. If you have not installed Atoms, you should go ahead and do so. Don't forget to install the AtomsBundle (on NT the files in the AtomsBundle are included with the Atoms distribution itself). 2. Take a look at the file atoms.cgi. Near the beginning are some variables that need to be set appropriately for your web server. They are: $extra_INC if Atoms is installed somewhere outside of the default search path for perl modules, then set this variable to that location. The variable is unshifted to @INC when atoms.cgi starts $atoms_help this takes the URL to the place where you will install the file WebAtoms_help.html. $ADB_search the URL of the Atoms Database search form $ADB_directory this takes the actual location (not the location relative to the server's root) on the server disk where input files may be found. The purpose of this is so that atoms.cgi can be on the back end of a search CGI script. 3. Put atoms.cgi in a place where your web server knows to look for CGI programs. Make sure it is executable. 4. Put WebAtoms_help.html in the place indicated by the $atoms_help variable. You can use the copy on my web page http://feff.phys.washington.edu/~ravel/software/atoms/doc/WebAtoms_help.html but I would rather that you install a copy on your own server. 5. Run atoms.cgi once by hand from the command line like this: atoms.cgi -install This sets up the set of hard links to the script which are used to serve up the correct file names when the client clicks the "save-as" button. 6. If you encounter problems, there are two things that you could include in a bug report that would greatly improve my chances of solving the problem. (1) Any relevant lines from the server log and/or error files. (2) Save the page where you entered input data as a flat text file and mail me the text file. Calling this CGI script directly will serve up a page with a blank fill-in form. You can import data from a file in $ADB_directory with a URL like this: http:/what.ever/path/to/atoms.cgi?file=foo.inp In that case, the form will be filled in with data from the specified input file. This CGI script has only been tested with Apache. Please let me know how things work with other servers. ---------------------------------------------------------------------------- Here is how atoms.cgi is intended to work: 1. First time called it should display a fill-out form for entering all the data. The page has this structure: +-----------------------+ | header information | +-----------------------+ | warning area | +-----------------------+ | data form | +-----------------------+ | trailer information | +-----------------------+ The warning area should be blank initially. The data form should be empty, unless data import has happened, in which case many of the entry widgets will be filled. The header contains the html headers, and a brief explanation of the page. The trailer contains copyright information, some links, and closing tags. The form has lots of links to a help file on it. 2. If any trapable errors are encountered, the form will be redisplayed with state completely saved. The warning area will be filled with red text explaining the problems. 3. If the calculation can proceed, then the browser will be redirected to the appropriate symbolic link with the complete query list in the URL. This will display the chosen output as text/plain and the default "save-as" name will be appropriate. If there were any warnings that did not preclude continuing the calculation, they are written to the top of the output file. horae-071~svn536/attic/scripts/elephant.xbm0000644000175000017500000000324510103452650017743 0ustar segresegre#define elephant_width 48 #define elephant_height 43 static char elephant_bits[] = { 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x00, 0x18, 0x0F, 0x00, 0x00, 0x00, 0x00, 0xE6, 0x18, 0x00, 0x00, 0x00, 0xC0, 0x21, 0xE0, 0x00, 0x00, 0x0A, 0x78, 0x10, 0x26, 0x01, 0xC0, 0xE4, 0x1F, 0x00, 0x70, 0x06, 0x30, 0x00, 0x02, 0x80, 0xF3, 0x3C, 0x18, 0x1F, 0x00, 0xC0, 0x32, 0xDB, 0x84, 0xDF, 0x00, 0xF0, 0x20, 0x2C, 0xE4, 0xB1, 0x03, 0xD0, 0x90, 0xCC, 0x64, 0xC8, 0x4C, 0x00, 0x10, 0x7A, 0x34, 0xF8, 0x5B, 0x08, 0x10, 0x70, 0x30, 0x80, 0xE7, 0x27, 0x00, 0x11, 0x14, 0x40, 0x08, 0x06, 0x00, 0x0E, 0x36, 0x00, 0x33, 0xFC, 0x15, 0x06, 0x16, 0x00, 0x9E, 0xBF, 0x16, 0x01, 0x14, 0x00, 0xDC, 0x48, 0xA3, 0x01, 0x34, 0x00, 0x78, 0xA4, 0xC7, 0x00, 0x2C, 0x00, 0xB8, 0xC9, 0xC0, 0x00, 0xE8, 0x01, 0xB8, 0x05, 0x00, 0x00, 0xF0, 0x00, 0x50, 0x21, 0x00, 0x00, 0x00, 0x00, 0x30, 0x12, 0x04, 0x00, 0x00, 0x00, 0x10, 0x02, 0x00, 0x00, 0x00, 0x00, 0x00, 0x52, 0x00, 0x00, 0x00, 0x00, 0x00, 0x0E, 0x21, 0x00, 0x00, 0x00, 0x00, 0x96, 0x10, 0x00, 0x00, 0x00, 0x00, 0x1A, 0x10, 0x00, 0x00, 0x00, 0x00, 0x32, 0x12, 0x20, 0x00, 0x00, 0x00, 0xCA, 0x14, 0x00, 0x00, 0x00, 0x00, 0x0A, 0x09, 0x40, 0x00, 0x00, 0x00, 0x08, 0x1E, 0x40, 0x00, 0x00, 0x00, 0x2A, 0x16, 0x80, 0x00, 0x00, 0x00, 0x40, 0x36, 0x80, 0x00, 0x00, 0x00, 0x22, 0x22, 0x80, 0x00, 0x00, 0x00, 0x62, 0x32, 0x40, 0x00, 0x00, 0x00, 0x02, 0x52, 0x40, 0x00, 0x00, 0x00, 0x84, 0x42, 0xC0, 0x00, 0x00, 0x00, 0x04, 0xCB, 0x20, 0x00, 0x00, 0x00, 0x80, 0x88, 0x00, 0x00, 0x00, 0x00, 0x08, 0x4C, 0x00, 0x00, 0x00, 0x00, 0x28, 0x4D, 0x20, 0x00, 0x00, 0x00, 0x38, 0x39, 0x11, }; horae-071~svn536/attic/scripts/findatp0000755000175000017500000000454010457263757017031 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Time-stamp: <2006/07/18 17:36:06 bruce> ###################################################################### ## This is the findatp utility. It is used to find atp files in the ## search path used by programs in the Atoms package. ## ## This program is copyright (c) 2001 Bruce Ravel ## ## http://cars9.uchicago.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ## ###################################################################### ## Code: ##use lib '/usr/local/share/ifeffit/perl'; use Xray::Atoms; use Ifeffit::FindFile; my @search_path = (Ifeffit::FindFile->find('other', 'atp_personal'), Ifeffit::FindFile->find('atoms', 'atp_sys')); if ((! $ARGV[0]) or ($ARGV[0] =~ /^-{1,2}h(elp)?$/i)) { print "$/Find an atp file in the atp search path.$/$/"; print "usage : findatp $/$/the atp search path includes:$/"; map {print "\t$_$/"} (@search_path); print $/; exit; }; my $atpfile = $ARGV[0]; ($atpfile =~ /\.$/) and $atpfile .= "atp"; ($atpfile =~ /\.atp$/) or $atpfile .= ".atp"; foreach (@search_path) { opendir DIR, $_ or die $!; my @list = grep { /^$atpfile$/ } readdir(DIR); closedir DIR; if (@list) { print "$atpfile was found in $_$/"; exit; }; }; print "$atpfile was not found in the atp search path:$/"; map {print "\t$_$/"} (@search_path); 1; __END__ =head1 NAME findatp - query the search path for a specific Atoms template file =head1 SYNOPSIS findatp =head1 DESCRIPTION This little program tells you where in the search path a specific Atoms template file is found. Running this program with no arguments will return text showing the search path for template files. =head1 AUTHOR Bruce Ravel, bravel@anl.gov http://cars9.uchicago.edu/~ravel =cut horae-071~svn536/attic/scripts/template.pl0000755000175000017500000001046610103452650017611 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Feff input file template generator ## copyright (c) 2000 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### my $cvs_info = '$Id: template.pl,v 1.1 2000/04/01 14:38:46 bruce Exp $ '; ## Time-stamp: <2000/03/09 10:08:25 bruce> ###################################################################### ## This simple script reads an ATP file describing an empty template ## for a feff input file and writes out the empty template. This is ## intended to be useful for running feff on non-crystalline compounds ## where one wants a good feff.inp file but needs to type in the ## coordinates by hand. ###################################################################### ## Code: ##use lib '/usr/local/share/ifeffit/perl'; use strict; use Xray::Xtal; $Xray::Xtal::run_level = 0; use Xray::Atoms qw(build_cluster rcfile_name); use Xray::ATP; # qw(parse_atp); ## =============================== process command line switches use Getopt::Std; use vars qw(%opt); $opt{o} = ""; getopts('678qho:', \%opt); if ($opt{h}) { require Pod::Text; $^W=0; if ($Pod::Text::VERSION < 2.0) { Pod::Text::pod2text($0, *STDOUT); } elsif ($Pod::Text::VERSION >= 2.0) { my $parser = Pod::Text->new; open STDIN, $0; $parser->parse_from_filehandle; }; exit; }; my $atp = "template6"; ($Xray::Atoms::meta{prefer_feff_eight}) and $atp = "template8"; $opt{6} and $atp = "template6"; $opt{7} and $atp = "template7"; $opt{8} and $atp = "template8"; ## =============================== screen messages my $v = (split(" ", $cvs_info))[2]; my $date = (split(" ", $cvs_info))[3]; my $screen_line = "=" x 71; print STDOUT < new(); my $keywords = Xray::Atoms -> new(); $keywords -> make('identity'=>"the Feff template generator", die=>0); ## =============================== make the template my $contents = ""; my (@cluster, @neutral); my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents); next unless ($default_name); my $outfile = $opt{o} || $default_name; my $inputdir = './'; # dirname($file); # if write_to_pwd is false... if ($keywords->{'write_to_pwd'}) { $outfile = $outfile; } else { # e.g. on Mac or Windows $outfile = File::Spec -> catfile($inputdir, $outfile); }; ($keywords->{"quiet"}) or print STDOUT " $atp: ", $$Xray::Atoms::messages{'writing'}, " ", $outfile, $/; open (INP, ">".$outfile) or die $$Xray::Atoms::messages{cannot_write} . " " . $outfile . $/; print INP $contents; close INP; ## =============================== finish up ($opt{q}) or print STDOUT $screen_line, $/, $/; 1; =head1 NAME Template - make an empty feff.inp template =head1 SYNOPSIS template [-678q] [-o file] =head1 DESCRIPTION This simple program writes an empty template for an input file for feff6, feff7, or feff8. This is useful in a situation where you need a good feff.inp file for a material that is not a crystal and so you need to fill in atom coordinates by hand. command line options -6, -7 feff6/feff7 input file -8 feff8 input file -q suppress screen messages -h print this help message -o * write template to the specified file name =head1 AUTHOR Bruce Ravel, ravel@phys.washington.edu http://feff.phys.washington.edu/~ravel horae-071~svn536/attic/scripts/dot.ifeffitrc0000644000175000017500000000025610103452650020103 0ustar segresegre# # start-up perl for ifeffit push @shell_commands, qw(less emacs grep diff); push @ifeffit_commands, qw(bkg make_ps); # ifeffit(" load $HOME/.ifeffit_macros"); # 1; horae-071~svn536/attic/scripts/tkatoms.gif0000644000175000017500000001547010103452650017607 0ustar segresegreGIF89aojòÿ‹ÿ¿¿¿ÿÿÿ‹!ù!þMade with 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0ustar segresegre## -*- cperl -*- use ExtUtils::MakeMaker; ## If this is being installed with Atoms of with Ifeffit, then ## $ENV{INSTALLING_WITH} will be set by Atoms' topmost Makefile.PL. my $blib; SWITCH : { $blib = "blib", last SWITCH if (not $ENV{INSTALLING_WITH}); $blib = "../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'atoms'); $blib = "../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'horae'); $blib = "../../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'ifeffit'); }; ## fixup shbang lines in the scripts @ARGV = qw(apt.pl dafs.pl findatp powder.pl template.pl tkatoms.pl horae_update); do 'fixin'; WriteMakefile( 'NAME' => 'AtomsOtherScripts', 'VERSION' => '2004.01.15', EXE_FILES => ['findatp'] #'PM' => #{ # module and data # 'findatp.pl' => "$blib/bin/findatp" #'apt.pl' => "$blib/bin/apt", #'apt.pod' => "$blib/bin/apt.pod", #'tkatoms.pl' => "$blib/bin/tkatoms", #'tkatoms.gif' => "$blib/lib/Xray/lib/tkatoms.gif", #'tkatoms3.xbm' => "$blib/lib/Xray/lib/tkatoms3.xbm", #'elephant.xbm' => "$blib/lib/Xray/lib/elephant.xbm", #'Tk/Absorption.pm' => "$blib/lib/Xray/Tk/Absorption.pm", #'Tk/Atoms.pm' => "$blib/lib/Xray/Tk/Atoms.pm", #'Tk/Config.pm' => "$blib/lib/Xray/Tk/Config.pm", #'Tk/Dafs.pm' => "$blib/lib/Xray/Tk/Dafs.pm", ##'Tk/Molecule.pm' => "$blib/lib/Xray/Tk/Molecule.pm", #'Tk/Plotter.pm' => "$blib/lib/Xray/Tk/Plotter.pm", #'Tk/Powder.pm' => "$blib/lib/Xray/Tk/Powder.pm", #'Tk/Utils.pm' => "$blib/lib/Xray/Tk/Utils.pm", #}, ); horae-071~svn536/attic/scripts/dafs.pl0000755000175000017500000003235710351534505016723 0ustar segresegre#!/usr/bin/perl -w my $cvs_info = '$Id: dafs.pl,v 1.5 2001/09/20 17:26:41 bruce Exp $ '; ## Time-stamp: <14 December, 2005> ###################################################################### ## DAFS for Atoms version 3.0.1 copyright (c) 1998 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## This file is the main program for DAFS (command line). ## ## This version of atoms is intended for running from the command ## line. It requires an input file identical to that used by the ## command line version of Atoms, but with a few additional keywords. ## Also the occupancy column in the input file is observed by this ## program, whereas it is ignored by Atoms. ###################################################################### ## Code: ## =============================== load methods require 5.004; use strict; use Carp; use IO::File; use Xray::Xtal; $Xray::Xtal::run_level = 0; use Xray::Atoms qw(build_cluster rcfile_name); use Xray::ATP; use File::Basename; use File::Spec; use Xray::Absorption; use Xray::Scattering; use POSIX qw/atan/; ## use Math::Complex; $| = 1; use constant PI => 3.14159265358979323844; use constant RE => 0.00002817938; use constant HBARC => 1973.27053324; ## =============================== process command line switches use Getopt::Std; use vars qw(%opt); ($opt{o}, $opt{r}, $opt{d}, $opt{T}) = ("", 0, "", 0); getopts('ADvsqho:t:r:d:n:x:p:T:', \%opt); $opt{s} and $opt{q} = 1; my $matchstring = join("|", Xray::Absorption -> scattering); if ($opt{d} =~ /\b($matchstring)\b/i) { Xray::Absorption -> load($opt{d}); } else { my %meta = Xray::Atoms -> rcvalues(); Xray::Absorption -> load($meta{dafs_default}); }; die $$Xray::Atoms::messages{'require_fp'} unless (Xray::Absorption -> current_resource =~ /\b(Henke|Chantler|CL|Sasaki)\b/i); my $file; if ($opt{A}) { my $inp = $ARGV[0]; unless ($inp =~ /\.inp$/) { $inp .= ($inp =~ /\.$/) ? 'inp' : '.inp'; }; $file = $Xray::Atoms::meta{ADB_location} . $inp; } else { unless ($^O eq 'MacOS') { INPUT: { $file = "atoms.inp", last INPUT if (not $ARGV[0]); ##$file = "dafs.inp", last INPUT if (-e $file); $file = $ARGV[0], last INPUT if (-e $ARGV[0]); $file = $ARGV[0] . ".inp", last INPUT if (-e "$ARGV[0].inp"); $file = $ARGV[0] . "inp", last INPUT if (-e "$ARGV[0]inp"); die $ARGV[0] . ": " . $$Xray::Atoms::messages{'invalid_input'} . $/; }; } else { require Mac::StandardFile; $file = Mac::StandardFile::StandardGetFile(0, 'TEXTclpt'); if ($file -> sfGood()) { $file = $file->sfFile(); } else { die "File opening canceled. Atoms quitting.$/"; }; }; }; my $inputdir = dirname($file); # this may not work as intended... ## =============================== run time screen messages my $v = (split(" ", $cvs_info))[2] || "pre_release"; my $date = (split(" ", $cvs_info))[3] || ""; my $atoms_version = "3.0.1"; my $screen_line = "=" x 71; if ($opt{h}) { require Pod::Text; $^W=0; if ($Pod::Text::VERSION < 2.0) { Pod::Text::pod2text($0, *STDOUT); } elsif ($Pod::Text::VERSION >= 2.0) { my $parser = Pod::Text->new; open STDIN, $0; $parser->parse_from_filehandle; }; exit; }; print STDOUT < current_resource; print STDOUT < using Atoms.pm $Xray::Atoms::module_version Xtal.pm $Xray::Xtal::VERSION with space groups database $Xray::Xtal::sg_version Absorption.pm $Xray::Absorption::cvs_version $absorption_resource EOH if ($opt{v}); exit if ($opt{v}); ## =============================== define a cell, parse the input file, my @sites = (); # list of sites my $cell = Xray::Xtal::Cell -> new(); my $keywords = Xray::Atoms -> new(); $keywords->make('program'=>'dafs', dafs=>0); $opt{q} && $keywords->make('quiet'=>1); $keywords->make('identity'=>"DAFS $v", 'emin'=>0, 'emax'=>0, 'estep'=>0); $keywords -> parse_input($file); die "\n" if $keywords->{cli_warn}; exists($keywords->{thickness}) or $keywords->{thickness} = 1; ## =============================== fill up the cell and the sites $cell -> make( Space_group=>$keywords->{'space'} ); foreach my $param ('a', 'b', 'c', 'alpha', 'beta', 'gamma') { $cell -> make( $param=>$keywords->{$param} ); }; ( @{$keywords->{'sites'}} ) or croak "$$Xray::Atoms::messages{no_sites} $file\n"; my $nsites = 0; foreach my $this (@{$keywords->{'sites'}}) { $sites[$nsites] = Xray::Xtal::Site -> new(); $sites[$nsites] -> make(Element=>$$this[0], X=>$$this[1]+${$keywords->{"shift"}}[0], Y=>$$this[2]+${$keywords->{"shift"}}[1], Z=>$$this[3]+${$keywords->{"shift"}}[2] ); ($$this[4]) && ( $sites[$nsites] -> make(Tag=>$$this[4]) ); ($$this[5]) && ( $sites[$nsites] -> make(Occupancy=>$$this[5]) ); ++$nsites; }; ## =============================== error check, populate the cell $cell -> verify_cell(); $cell -> populate(\@sites); $keywords -> verify_keywords($cell, \@sites, 0); ## =============================== set bounds of calculation ($opt{n}) and $keywords->make('emin' => $opt{n}); ($opt{x}) and $keywords->make('emax' => $opt{x}); ($opt{p}) and $keywords->make('estep' => $opt{p}); ($opt{T}) and $keywords->make('thickness' => $opt{T}); my ($central, $xc, $yc, $zc) = $cell -> central($keywords->{'core'}); my $edge = $keywords->{'edge'}; my $e0 = Xray::Absorption -> get_energy($central, $edge); my $emin = $keywords->{'emin'} || 300; my $emax = $keywords->{'emax'} || 500; ($emin, $emax) = ($e0-$emin, $e0+$emax); my $estep = $keywords->{'estep'} || 15; ($estep <= 0) and $estep = 15; # some error checking ($emin > $emax) and ($emin, $emax) = ($emax, $emin); $keywords -> make('emin'=>$emin, 'emax'=>$emax, 'estep'=>$estep); my $e = $emin; ## =============================== set reflection my @reflection; if (length($opt{r}) == 3) { @reflection = map {sprintf "%d", $_} split("", $opt{r}); $keywords->make("qvec"=>split("", $opt{r})); } else { die $$Xray::Atoms::messages{'no_reflection'} . $/ unless (defined @{$keywords->{'qvec'}} and @{$keywords->{'qvec'}}); @reflection = @{$keywords->{'qvec'}}; }; my $d = $cell -> d_spacing(@reflection); ## =============================== cache the f0 and phase values my ($contents) = $cell -> attributes("contents"); my %fnot; my @phase; my $counter = 0; foreach my $s (@{$contents}) { my ($e, $v) = $ {$$s[3]} -> attributes('Element', 'Valence'); my $sym = Xray::Scattering->get_valence($e, $v); $ {$$s[3]} -> make('CromerMann'=>$sym); $fnot{$sym} = Xray::Scattering->get_f($sym, $d); $phase[$counter] = $$s[0] * $reflection[0] + $$s[1] * $reflection[1] + $$s[2] * $reflection[2]; $phase[$counter] *= 2*PI; ++$counter; }; ## =============================== dump... if ($opt{D}) { use Data::Dumper; print Data::Dumper->Dump([$keywords, $cell, \%fnot], [qw/*keywords *cell *fnot/]); exit; }; ## =============================== the big energy loop ($keywords->{"quiet"}) or print STDOUT " ", $$Xray::Atoms::messages{'calculating_dafs'}, " ...", $/; my (%fp, %fpp, $ampsqr, $r, $i, $la, %mu, $mutot, @calculation); my $lambda = 2*PI*HBARC / $e; my $dsp = $cell -> d_spacing(@reflection); my $sinthnot = $lambda / (2 * $cell -> d_spacing(@reflection)); my $munot = Xray::Atoms::xsec($cell, $central, $e); $munot *= 10e-8; # undef $dens; my $absnot = (1 - exp(-2*$keywords->{thickness}*$munot/$sinthnot)) / (2*$munot); my $sinth; ## ------------------------------------------------------------------------ ## cache all anomalous scattering values for this calculation foreach my $s (@{$contents}) { my ($el) = $ {$$s[3]} -> attributes('Element'); next if exists $fp{$el}; $fp{$el} = []; }; my $ee = $e; my @energies = (); while ($ee < $emax) { push @energies, $ee; $ee += $estep; }; my $foo = 0; foreach my $l (keys %fp) { @{$fp{$l}} = Xray::Absorption -> cross_section($l, \@energies, 'f1'); @{$fpp{$l}} = Xray::Absorption -> cross_section($l, \@energies, 'f2'); my $factor = Xray::Absorption -> get_conversion($l); my $weight = Xray::Absorption -> get_atomic_weight($l); foreach my $i (0 .. $#energies) { my $lambda = 2 * PI * HBARC / $energies[$i]; ${$mu{$l}}[$i] = 2*RE * $lambda * ${$fpp{$l}}[$i] * 0.6022045 * 1e8 * $factor / $weight; }; ##@{$mu{$_}} = Xray::Absorption -> cross_section($_, \@energies, 'xsec'); }; my @total = Xray::Atoms::xsec($cell, $central, \@energies); ## ------------------------------------------------------------------------ my $pt = 0; while ($e < $emax) { ($r, $i, $la) = (0,0,0); ## clear these at each energy $mutot = 0; $counter = 0; $lambda = 2*PI*HBARC / $e; $sinth = $lambda / (2 * $dsp); foreach my $s (@{$contents}) { my ($el, $sym, $occ, $id) = $ {$$s[3]} -> attributes('Element', 'CromerMann', 'Occupancy', 'Id'); my $phase = $phase[$counter]; my $fone = $fnot{$sym} + $ {$fp{$el}}[$pt]; my $ftwo = $ {$fpp{$el}}[$pt]; ## do the complex arithmatic by hand $r += $occ * ($fone * cos($phase) - $ftwo * sin($phase)); $i += $occ * ($fone * sin($phase) + $ftwo * cos($phase)); $mutot += $occ * $ {$mu{$el}}[$pt]; ++$counter; }; ## Lorentz and absoprtion correction $total[$pt] *= 10e-8; $la = (1 - exp(-2*$keywords->{thickness}*$total[$pt]/$sinth)) / (2*$total[$pt]); $la /= $absnot; $la *= ($emin**3 * $sinthnot) / ($e**3 * $sinth); my $this_energy = [$e, $r, $i, $la]; push @calculation, $this_energy; $e += $estep; # increment energy ++$pt; }; ## =============================== open the output file and make the file header my ($fh, $atp, $outfile); if (defined %{$keywords->{'atp'}}) { LOOP: while (($atp, $outfile) = each(%{$keywords->{'files'}})) { last LOOP; # just the first (should only be one) }; # there must be a better way! } else { $atp = 'dafs'; $outfile = sprintf("dafs_%d%d%d.dat", @reflection); }; ($opt{t}) and $atp = $opt{t}; if ($opt{s}) { $fh = *STDOUT; $outfile = "to standard output"; } else { ($opt{o}) and $outfile = $opt{o}; unless ($keywords->{'write_to_pwd'}) { $outfile = File::Spec -> catfile($inputdir, $outfile); }; $fh = IO::File->new(); open $fh, ">".$outfile or die $$Xray::Atoms::messages{cannot_write} . $outfile . $/; } my $data = ""; my @neutral; my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@calculation, \@neutral, \$data); print $fh $data; ($opt{s}) or close $fh; ## =============================== finish up ($keywords->{"quiet"}) or print STDOUT " ", $atp, ": ", $$Xray::Atoms::messages{'writing'}, " ", $outfile, $/; ($keywords->{"quiet"}) or print STDOUT $screen_line, $/, $/; 1; ###################################################################### ## End of main program atoms =head1 NAME DAFS - Simulate energy dependent scattering factors =head1 SYNOPSIS dafs -r hkl [-t file] [-o file] [-d data_resource] [-n #] [-x #] [-p #] [-sqvh] =head1 DESCRIPTION Take crystallographic data from the input file given on the command line and write a file containing the energy dependent scattering factor for the crystal. Tables of f' and f" are used along with tables of the Thomson scattering. The input file for this program is almost identical to Atoms' input file. See the Atoms documentation for a complete description of the input file. The keywords "emin", "emax", "estep", "qvec", and "feout" are recognized by DAFS and ignored by Atoms. If no input file is given at the command line, F is used. Several command line switches can be used to override the contents of the input files. command line switches: -r ### hkl of a reflection (only hkl between 0 and 9) -T ### sample thickness in Angstroms -t s atp file to use for the output (default is 'dafs') -o s output file name (default is 'dafs_hkl.dat') -d s name of absorption data resource (default is Henke) -n # lower bound of energy relative to edge (eV) -x # upper bound of energy relative to edge (eV) -p # energy step (eV) -A use a named file from the Atoms Database -s write calculation to standard output -q suppress all screen messages -v write version information and exit -h write this help message and exit # = number s = string For complete information about DAFS, consult the documentation. =head1 AUTHOR Bruce Ravel, bruce@phys.washington.edu http://feff.phys.washington.edu/~ravel =cut horae-071~svn536/attic/scripts/tkatoms3.xbm0000644000175000017500000001377210103452650017716 0ustar segresegre#define tkatoms2_width 86 #define 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segresegre#!/usr/bin/perl ###################################################################### ## TkAtoms using Atoms version 3.0beta9 ## copyright (c) 1998,1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## $Id: tkatoms.pl,v 1.24 2001/09/20 17:21:34 bruce Exp $ ###################################################################### ## This file is the main program for TkAtoms (graphical interface). ## ## This version of atoms is wrapped behind a GUI. All of the input ## information is entered using various button and text widgets on the ## screen, although it is also capable of loading crystallographic ## data from input files or from a fast, portable database format. ## ## Hopefully, the use of this program is fairly self-explanatory to ## anyone with a knowledge of crystallographic notation. To aid the ## user, many widgets have help balloons attached. Let the mouse ## linger for a half a second near certain widgets and an explanatory ## balloon will pop up. ###################################################################### ## Code: ### > introduction BEGIN { ##use lib '/usr/local/share/ifeffit/perl'; ##(($^O eq 'MSWin32') or ($^O eq 'cygwin')) and #local $^W = 0; use lib $ENV{IFEFFIT_DIR} . "/share/perl"; use Tk; use Xray::Xtal; $Xray::Xtal::run_level = 1; use Xray::Atoms qw(number); use Xray::ATP; if (@ARGV and ($ARGV[0] =~ /^-{1,2}v(ersion)?$/)) { print &about_tkatoms; exit; }; sub about_tkatoms { eval ' local $^W = 0; require Xray::Tk::Atoms; require Xray::Tk::Absorption; require Xray::Tk::Dafs; require Xray::Tk::Powder; require Xray::Tk::Plotter; require Xray::Tk::Config; return " This is TkAtoms 3.0beta9 by Bruce Ravel copyright (c) 1999 ravel\@phys.washington.edu http://feff.phys.washington.edu/~ravel/software/atoms/ using: Atoms.pm $Xray::Atoms::module_version Xtal.pm $Xray::Xtal::VERSION with space groups database $Xray::Xtal::sg_version Absorption.pm $Xray::Absorption::cvs_version Tk/Atoms.pm $Xray::Tk::Atoms::VERSION Tk/Absorption.pm $Xray::Tk::Absorption::VERSION Tk/Dafs.pm $Xray::Tk::Dafs::VERSION Tk/Powder.pm $Xray::Tk::Powder::VERSION Tk/Plotter.pm $Xray::Tk::Plotter::VERSION Tk/Config.pm $Xray::Tk::Config::VERSION You are running perl $] and Tk $Tk::VERSION on $^O. "' }; }; ## Tk/Molecule.pm $Xray::Tk::Molecule::VERSION require 5.004; use warnings; use strict; use constant EPSILON => 0.00001; #use diagnostics; use vars qw/$v/; $v = $Xray::Atoms::VERSION; use Tk::widgets qw(Table DialogBox LabFrame Balloon ErrorDialog Checkbutton Text Entry Button Optionmenu Radiobutton Scale Bitmap Photo Pod Pod/Text Pod/Search Pod/Tree Menubar More ROText Canvas Config); ### wtf?!?! PerlApp needs these lines: use Tk::ErrorDialog; use Tk::Menubar; use Xray::Tk::SGB; use File::Basename qw(dirname basename); use Cwd; use vars qw($is_windows $ifeffit_exists $LWP_simple_exists); $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); $ifeffit_exists = (eval "require Ifeffit"); ## $LWP_simple_exists = (eval "require LWP::Simple"); $LWP_simple_exists = 0; ($is_windows) and ($LWP_simple_exists = 0); #WINDOWS# $ifeffit_exists = 1; #WINDOWS# use Ifeffit; my $plot_group; ## -------------------------------------------------------------------- ## rc file variables use vars qw(%meta %colors %fonts $titles $labels $help $dialogs $file_dialog $sgb $messages $config); ## use vars qw($always_write_feff $atoms_language $write_to_pwd ## $prefer_feff_eight $absorption_tables $dafs_default ## $plotting_hook $default_filepath $unused_modifier ## $display_balloons $no_crystal_warnings $one_frame $convolve_dafs ## $never_ask_to_save $ADB_location); %meta = (ADB_location => "http://cars9.uchicago.edu/atomsdb/", absorption_tables => 'elam', always_write_feff => 0, atoms_language => 'english', convolve_dafs => 1, dafs_default => 'henke', default_filepath => cwd, display_balloons => 1, never_ask_to_save => 0, no_crystal_warnings => 0, one_frame => 1, plotting_hook => '', prefer_feff_eight => 0, unused_modifier => 'Shift', write_to_pwd => 1, ); %colors = (foreground => 'black', background => 'cornsilk3', trough => 'cornsilk4', entry => 'ivory2', label => 'blue3', balloon => 'coral', button => 'red4', buttonActive => 'red3', radio => ($is_windows) ? 'red2' : 'red4', sgbActive => 'blue3', sgbGroup => 'darkviolet', todo => 'seashell', plot => 'blue', ); %fonts = (balloon => "Arial 10 normal", # font for text in help ballons label => "Arial 12 normal", # font for text labels menu => "Arial 12 normal", # font for text labels button => "Arial 10 bold", # font for push buttons header => "Arial 14 bold", # font for text headers entry => "Arial 12 normal", # font for editable fields sgb => "Arial 12 normal", # font used in space group browser ); ## this sets the name and location of tkatoms.pod Tk::Pod->Dir($Xray::Atoms::lib_dir); my $pod_name = 'tkatoms.pod'; if ($is_windows) { Tk::Pod->Dir(File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray")); $pod_name = 'tkatoms.pod'; }; ## read the system rc file then read the user's rc file use vars qw($xtal_dir $rcfile); $xtal_dir = ($is_windows) ? File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", 'lib') : $Xray::Atoms::lib_dir; $rcfile = ($is_windows) ? File::Spec->catfile($xtal_dir, 'tkatoms.ini') : File::Spec->catfile($xtal_dir, 'atomsrc'); (-e $rcfile) and &read_rc($rcfile); my $users_rc = &Xray::Atoms::rcfile_name; (-e $users_rc) and &read_rc($users_rc); $meta{absorption_tables} = lc($meta{absorption_tables}); Xray::Absorption -> load($meta{absorption_tables}); ($meta{unused_modifier} =~ /Alt|Control|Meta|Shift/) or $meta{unused_modifier} = 'Shift'; $meta{unused_modifier} = ucfirst($meta{unused_modifier}); ($meta{ADB_location} =~ /\/$/) or $meta{ADB_location} .= '/'; ## ($colors or $fonts) and ## warn " ## As of alpha17 fonts and colors are no longer set in the ## atomsrc file using anonymous hashes. See ## $rcfile ## for the new scheme. ## ## "; ## ---------------------------------------------------------------------- ## Internationalization: $meta{atoms_language} = lc($meta{atoms_language}); my $language_file = ""; ## = "tkatomsrc." . $$Xray::Atoms::languages{$meta{atoms_language}}; ## $language_file = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? ## File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", "lib", $language_file): ## File::Spec->catfile($xtal_dir, $language_file); unless (-e $language_file) { $language_file = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", "lib", "tkatomsrc.en"): File::Spec->catfile($xtal_dir, "tkatomsrc.en"); }; eval "do '$language_file'"; # read strings (lc($meta{atoms_language}) eq 'english') or Xray::Xtal::set_language($meta{atoms_language}); ## --------------------------------- handle a few specially ---------# $$help{'mol_core'} = $$help{'core'}; # $$help{'mol_elem'} = $$help{'elem'}; # $$labels{cancel} = $$file_dialog{-CancelButtonLabel}; # ## ------------------------------------------------------------------# ## ---------------------------warehouse for new text strings --------# $$labels{plotgif} = 'Save GIF image'; $$labels{plotps} = 'Save postscript image'; ## ------------------------------------------------------------------# ## ---------------------------------------------------------------------- ## use vars qw($apt_program); ## ($apt_program = $0) =~ s/tkatoms/apt/; ## ($is_windows) and ## ($apt_program = File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", "apt.pl")); ## -------------------------------------------------------------------- ## various global variables and variables used for the bottom panel my $nsites = 3; my $pnsites = $nsites+1; my $initial_sites = 4; my ($sites_list, $status); my %lattice = (); # hash of space group and lattice constant widgets my @unique_sites = (); # list of site widgets my @occupancy = (); use vars qw/%atoms_widgets/; %atoms_widgets = (); ## -------------------------------------------------------------------- ## fetch names of all available atp files ## -- atpfiles is the list of all atp files found ## -- atplist is the list for use with atoms my @atp_dir_list = (); my %atp_seen = (); my @found; use vars qw/@atpfiles @atplist/; my $atp_direc = ($is_windows) ? File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", "atp"): $Xray::Atoms::atp_dir; push @atp_dir_list, $atp_direc; push @atp_dir_list, Xray::Atoms::rcdirectory; foreach my $dir (@atp_dir_list) { next if ($dir eq '???'); $dir = File::Spec->canonpath($dir); next unless opendir (ATPDIR, $dir); ## die "could not open directory $dir for reading$/"; push @found, grep /\.atp/, readdir ATPDIR; closedir ATPDIR; }; @found = sort( map {if ($_ =~ /(.+)\.atp$/) {$1}} @found ); foreach my $item (@found) { push(@atpfiles, $item) unless $atp_seen{$item}++; }; @atplist = ('feff', 'feff8'); foreach my $a (@atpfiles) { next if ($a =~ /^\s*$/); next if ($a =~ /absorption|atoms|test/); next if ($a =~ /^molec/); next if ($a =~ /^template/); next if ($a =~ /dafs/); unless ($a =~ /^feff8?$/) { push @atplist, $a; }; }; push @atplist, 'test'; ## -------------------------------------------------------------------- ## this is a hash of references to functions. The hash keys are the ## same as the keys to the help and labels array from tkatomsrc.?? ## This aids in algorithmic generation of chunks of screen real ## estate. use vars qw/%function_refs/; %function_refs = ('quit_tkatoms' => \&quit_tkatoms, 'atoms_validate' => \&Xray::Tk::Atoms::atoms_validate, 'run_atoms' => \&Xray::Tk::Atoms::run_atoms, 'run_absorption' => \&Xray::Tk::Absorption::run_absorption, 'clear_atoms' => \&Xray::Tk::Atoms::clear_atoms, 'clear_site' => \&clear_site, 'clear_lattice' => \&clear_lattice, 'remove' => \&remove_site, 'add' => \&add_one_site, ); ## -------------------------------------------------------------------- ## need to define the top before setting widget properties use vars qw/$top/; $top = MainWindow->new(-class=>'horae'); ## -------------------------------------------------------------------- ## define widget properties use vars qw/@button_args @label_args @header_args @entry_args @menu_args @sgb_args/; &set_arg_arrays; sub set_arg_arrays { @button_args = (-foreground => $colors{entry}, -background => $colors{button}, -activeforeground => $colors{entry}, -activebackground => $colors{buttonActive}, -font => $fonts{button},); @label_args = (-foreground => $colors{label}, -font => $fonts{label}, ); @entry_args = (-background => $colors{entry}, -font => $fonts{entry}, -insertbackground => $colors{foreground}, ); @header_args = (-foreground => $colors{button}, -font => $fonts{header}, ); @menu_args = (-foreground => $colors{label}, -activeforeground => $colors{label}, -font => $fonts{menu}, ); }; my @lattice_label_args = (-width=>6, -height=>1, @label_args,); my @lattice_entry_args = (-width=>10, @entry_args); my @sites_label_args = (-width=>17, -height=>1, @label_args,); my @sites_entry_args = (-width=>5, @entry_args); sub set_sgb_args { @sgb_args = (-sgbActive => $colors{'sgbActive'}, -sgbGroup => $colors{'sgbGroup'}, -button => $colors{'button'}, -buttonActive => $colors{'buttonActive'}, -buttonLabel => $colors{'entry'}, -buttonFont => $fonts{'button'}, -sgbFont => $fonts{'sgb'}, -dismiss => $$labels{'dismiss'}, -back => $$labels{'back'}, -restore => $$labels{'restore'}, ); }; use vars qw/@file_menubutton/; @file_menubutton = (-text=>$$labels{file}, @menu_args,); use vars qw(@recent_files @recent_registry); my $recent_menu; @recent_files = (); @recent_registry = (); sub set_file_menu { my $menu = $_[0]; my $this = $menu -> command(-label=>$$::labels{'load_input'}, @::menu_args, -command=>\&load_input, -accelerator=>'Control+o', ); &::manage($this, "menu"); ($LWP_simple_exists) and do { my $sep = $menu -> separator(); manage($sep, "separator"); $this = $menu -> command(-label=>$$::labels{'load_adb'}, @::menu_args, -command=>\&load_adb, ); &::manage($this, "menu"); #$this = $menu # -> command(-label=>$$::labels{'download_adb'}, @::menu_args, # -command=>\&download_adb, ); #&::manage($this, "menu"); }; my $sep = $menu -> separator(); manage($sep, "separator"); $this = $menu -> command(-label=>$$::labels{'save_input'}, @::menu_args, -command=>\&save_input, -accelerator=>'Control+s', ); &::manage($this, "menu"); unless ($_[1]) { $this = $menu -> command(-label=>$$::labels{'quit'}, @::menu_args, -command=>\&quit_tkatoms, #sub{exit}, -accelerator=>'Control+q', ); &::manage($this, "menu"); }; }; ## $$dialogs{'no_molecule_data'} = 'You have not read in any molecule data.'; ## $$dialogs{'no_absorption'} = ## 'Absorption calculations are unreliable for very low energies. ## They cannot be made for your chosen edge and central atom.'; use vars qw/@pref_menubutton/; @pref_menubutton = (-text=>$$labels{pref_menu}, @menu_args,); sub set_pref_menu { my $menu = $_[0]; my $this = $menu -> command(-label=>$$labels{'pref_var'}, @menu_args, -command=> sub{require Xray::Tk::Config; my ($cwin,$cnote) = &Xray::Tk::Config::atoms_config($top); ($^O eq "MSWin32") or $cnote -> raise('variables'); }, ); &::manage($this, "menu"); $this = $menu -> command(-label=>$$labels{'pref_col'}, @menu_args, -command=> sub{require Xray::Tk::Config; my ($cwin,$cnote) = &Xray::Tk::Config::atoms_config($top); ($^O eq "MSWin32") or $cnote -> raise('colors'); }, ); &::manage($this, "menu"); $this = $menu -> command(-label=>$$labels{'pref_fon'}, @menu_args, -command=> sub{require Xray::Tk::Config; my ($cwin,$cnote) = &Xray::Tk::Config::atoms_config($top); ($^O eq "MSWin32") or $cnote -> raise('fonts'); }, ); &::manage($this, "menu"); }; ## use vars qw/@apt_args/; ## @apt_args = ## (-label => "Periodic Table", ## #-borderwidth => 0, # hackery to get the words aligned ## #-relief=>"raised", ## -command=> ## sub{ local $^W = 0; ## unless (my $return = do $::apt_program) { ## die "couldn't parse $::apt_program: $@" if $@; ## die "couldn't do $::apt_program: $!" unless defined $return; ## die "couldn't run $::apt_program:" unless $return; ## }}, ## @::menu_args); use vars qw/@help_menubutton/; @help_menubutton = (-text=>$$labels{help_menu}, @menu_args,); sub set_help_menu { my $menu = $_[0]; my $this = $menu -> command(-label=>$$labels{'help_atoms'}, @menu_args, -command=>sub{ #if ($^O eq 'MSWin32') { # my $dialog = $top -> DialogBox(-title=>'Windows warning', # -buttons=>['OK'],); # $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, # "The on-line help is broken on MS Windows. Sorry.") # -> pack(-side=>'left'); # $dialog -> Show; # return; #}; $top->Pod(-file=>$pod_name);}, ); ## my $file = $Xray::Atoms::atoms_dir; ## $file = File::Spec->catfile($file, ## 'tkatoms_use.pod'); ## $top->Pod(-file=>$file);}, ); push @::all_menus, $this; $this = $menu -> command(-label=>$$labels{'about_atoms'}, @menu_args, -command=>[\&tkatoms_text_dialog, \$top, &about_tkatoms, 'left']); push @::all_menus, $this; }; use vars qw/@clear_menubutton/; @clear_menubutton = (-text=>$$labels{clear_menu}, @menu_args,); use vars qw/@data_menubutton/; @data_menubutton = (-text=>$$labels{data_menu}, @menu_args,); my @balloon_args = (-background=>$colors{balloon}, -foreground=>$colors{foreground}, -font=>$fonts{balloon}, -borderwidth=>0,); use vars qw/$balloon/; $balloon = $top -> Balloon(@balloon_args); &configure_balloons; my $pod; my @palette = (background =>$colors{background}, activeBackground =>$colors{entry}, highlightBackground=>$colors{background}, selectForeground =>$colors{foreground}, foreground =>$colors{foreground}, highlightForeground=>$colors{foreground}, activeForeground =>$colors{entry}, selectColor =>$colors{entry}, activeForeground =>$colors{foreground}, selectBackground =>$colors{background}, highlightColor =>$colors{button}, #disabledForeground =>$colors{disabledforeground}, insertBackground =>$colors{entry}, troughColor =>$colors{trough},); ## -------------------------------------------------------------------- ## globals used in the display frame my ($dump_frame, $dump_frame_text, $dump_frame_buttons, @dump_frames, $dump_frame_buttons_run, $dump_frame_buttons_save); my $dump_count = 1; ## -------------------------------------------------------------------- use vars qw(@all_labels @all_entries @all_buttons @all_radio @all_headers @all_menus @all_canvas @all_progress @all_labframes @all_scales @all_check @all_sliders @all_separators); ## -------------------------------------------------------------------- ## -------------------------------------------------------------------- ## crystallography variables use vars qw/$cell @sites $keywords @cluster @neutral/; $cell = Xray::Xtal::Cell -> new(); @sites = (); $keywords = Xray::Atoms -> new(); @cluster = (); # spherical cluster @neutral = (); # charge neutral rhomboidal cluster ## -------------------------------------------------------------------- ## -------------------------------------------------------------------- ## now set the rest of the $top properties $top -> title($$labels{tkatoms_title}); $top -> iconname($$labels{tkatoms_title}); $top -> iconbitmap('@'.File::Spec->catfile($Xray::Atoms::lib_dir, "tkatoms3.xbm")) unless $is_windows; $top -> setPalette(@palette); $top -> bind('' => \&quit_tkatoms); # sub{exit} $top -> bind('' => \&load_input); # what about Molecule? $top -> bind('' => \&load_input); # what about Molecule? $top -> bind('' => \&save_input); $top -> bind('' => sub{&display_in_frame($top, '', 0)}); ##$top -> bind('' => sub{require Xray::Tk::Sites; ## &Xray::Tk::Sites::display_sites($top)}); ## my $icon = File::Spec->catfile($xtal_dir, 'tkatoms.xbm'); ## $top -> iconbitmap('@'.$icon); ## -------------------------------------------------------------------- ### > crystallography panel ###################################################################### ######### ################### ######### Panel containing crystallography data ################### ######### ################### ###################################################################### my $lower_panel = $top -> Frame(-relief=>'ridge', -borderwidth=>4) -> pack(-side=>'bottom', -fill=>'both', -expand=>'y'); my $upper_frame = $lower_panel -> Frame() -> pack(-side=>'top', -expand=>'y'); my $image_frame = $upper_frame -> Frame() -> pack(-side=>'left'); ## ------------------------------------------------------------ ## ball and stick image use vars qw($data_dir); #my $ballnstick_xpm = ''; #while () { $ballnstick_xpm .= $_; }; #my $ballnstick_image = $image_frame -> Pixmap('ballnstick', # -data=>$ballnstick_xpm); my $ballnstick_file = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", "tkatoms.gif"): File::Spec->catfile($xtal_dir, "tkatoms.gif"); my $ballnstick = $image_frame -> Photo(-file => $ballnstick_file,); $image_frame -> Label(-image => $ballnstick) -> pack(-padx=>4); ## ------------------------------------------------------------ use vars qw/%atoms_values/; %atoms_values = ('edge' => '', 'titles' => '', ); ## ------------------------------------------------------------ ## area with titles, space group and lattice parameters my $rest_frame = $upper_frame -> Frame() -> pack(-side=>'left'); ## titles my $titles_frame = $rest_frame -> Frame() -> pack(qw/-padx 4/); my $titles_label = $titles_frame -> Label(-text=>$$labels{title}, @label_args) -> pack(-side=>'left'); $balloon->attach($titles_label, -msg=>$$help{'titles'},); manage($titles_label, "label"); my $atoms_titles = $titles_frame -> Scrolled(qw/Text -relief sunken -borderwidth 2 -width 50 -height 4 -scrollbars e -wrap none/, @entry_args) -> pack(-side=>'left', -pady=>2); $atoms_titles->Subwidget("yscrollbar")->configure(-background=>$colors{background}); manage($atoms_titles, "entry"); $atoms_widgets{'title'} = $atoms_titles; #print $/, join("\n", $atoms_titles -> children()), $/; ##print $/, ($atoms_titles -> children())[1] -> cget('-background'), $/; ($atoms_titles -> children())[1] -> configure(-background=>$colors{background}); manage(($atoms_titles -> children())[1], "slider"); ##print $/, ($atoms_titles -> children())[1] -> cget('-background'), $/; ## use Tk::Pretty; ## my $str = Pretty (($atoms_titles -> children())[1]->configure()); ## $str =~ s/\],\[/]\n[/g; ## print $/, $str, $/; ## space group and lattice constants my $lattice_frame = $rest_frame -> Frame(-relief=>'flat',) -> pack(); ## space group symbol my $space_label = $lattice_frame -> Label(-text=>$$labels{space}, -width=>12, -height=>1, @label_args,) -> grid(-column=>0, -row=>0, -columnspan=>3, -padx=>2); $balloon->attach($space_label, -msg=>$$help{space},); manage($space_label, "label"); use vars qw/$space_field/; $space_field = $lattice_frame -> Entry(@lattice_entry_args, -width=>10,) -> grid(-column=>3, -row=>0, -columnspan=>2, -sticky=>'w', -padx=>2); $lattice{'space'} = $space_field; manage($space_field, "entry"); my $space_browser; my $space_button = $lattice_frame -> Button(-text=>$$labels{space_browse}, @button_args, -command=>sub{ if (Exists($space_browser)) { $space_browser -> raise; } else { &set_sgb_args; $space_browser = $top -> SGB(-SpaceWidget=>\$space_field); $space_browser->configure(@sgb_args, %$sgb,); $space_browser->Show; }; } ) -> grid(-column=>4, -row=>0, -padx=>2, -columnspan=>2); $balloon->attach($space_button, -msg=>$$help{space_browse},); manage($space_button, "button"); ## --------------------------- edge my $edge_label = $lattice_frame -> Label(-text=>$$labels{'edge'}, @label_args, ) -> grid(-column=>6, -row=>0, -padx=>2); $balloon->attach($edge_label, -msg=>$$help{'edge'},); manage($edge_label, "label"); my $edge_button = $lattice_frame -> Optionmenu(-textvariable => \$atoms_values{'edge'}, -background => $colors{entry}, -activeforeground => $colors{label}, -activebackground => $colors{entry}, -width=>3, -font=>$fonts{'label'}, -relief=>'groove') -> grid(-column=>7, -row=>0, -padx=>2); manage($edge_button, "menu"); foreach my $e (qw/K L3 L2 L1 none/) { my $this = $edge_button -> command(-label => $e, @menu_args, -command=>sub{$atoms_values{'edge'}=$e;}); manage($this, "menu"); }; ## for now only get cascading menus with pTk 800+ if ($Tk::VERSION > 800) { my $mcas = $edge_button -> cascade(-label=>'M', -tearoff=>0, -foreground=>$colors{'label'}, ); manage($mcas, "menu"); foreach my $e (qw/M1 M2 M3 M4 M5/) { my $this = $mcas -> command(-label => $e, @menu_args, -command=>sub{$atoms_values{'edge'}=$e;}); manage($this, "menu"); }; my $ncas = $edge_button -> cascade(-label=>'N', -tearoff=>0, -foreground=>$colors{'label'} ); manage($ncas, "menu"); foreach my $e (qw/N1 N2 N3 N4 N5 N6 N7/) { my $this = $ncas -> command(-label => $e, @menu_args, -command=>sub{$atoms_values{'edge'}=$e;}); manage($this, "menu"); }; my $ocas = $edge_button -> cascade(-label=>'O', -tearoff=>0, -foreground=>$colors{'label'}, ); manage($ocas, "menu"); foreach my $e (qw/O1 O2 O3 O4 O5 O6 O7/) { my $this = $ocas -> command(-label => $e, @menu_args, -command=>sub{$atoms_values{'edge'}=$e;}); manage($this, "menu"); }; my $pcas = $edge_button -> cascade(-label=>'P', -tearoff=>0, -foreground=>$colors{'label'}, ); manage($pcas, "menu"); foreach my $e (qw/P1 P2 P3/) { my $this = $pcas -> command(-label => $e, @menu_args, -command=>sub{$atoms_values{'edge'}=$e;}); manage($this, "menu"); }; }; $atoms_widgets{'edge'} = $edge_button; ## lattice constant entry fields my $r_lcf = \$lattice_frame; $lattice{a} = &lattice_constant_widget($r_lcf, "a", 1, 1); $lattice{b} = &lattice_constant_widget($r_lcf, "b", 2, 1); $lattice{c} = &lattice_constant_widget($r_lcf, "c", 3, 1); $lattice{alpha} = &lattice_constant_widget($r_lcf, "alpha", 1, 2); $lattice{beta} = &lattice_constant_widget($r_lcf, "beta" , 2, 2); $lattice{gamma} = &lattice_constant_widget($r_lcf, "gamma", 3, 2); sub lattice_constant_widget { my($parent, $which, $col, $row) = @_; my $label = $$parent -> Label(-text=>$$labels{$which}, @lattice_label_args) -> grid(-column=>2*$col, -row=>$row, -padx=>2); manage($label, "label"); my $field = $$parent -> Entry(@lattice_entry_args) -> grid(-column=>2*$col+1, -row=>$row, -padx=>2, -sticky=>'w'); $balloon->attach($label, -msg=>$$help{$which},); manage($field, "entry"); return $field; }; ## ---------------------------------------------------------------------- ## ---------------------------------------------------------------------- ## ----- Table of sites ----------------------------------------- use vars qw/@site_entries $core_index/; @site_entries = (); $core_index = 0; # pointer to the currently selected central site my $sites_frame = $lower_panel -> Frame(-borderwidth=>2, -relief=>'ridge', ) -> pack(-padx=>4, -pady=>2); my $sites_title_frame = $sites_frame -> Frame() ->pack(); my $sites_label = $sites_title_frame -> Label(-text=>$$labels{"unique"}, @header_args, -width=>length($$labels{"unique"})) -> pack(-side=>'left', -anchor=>'e', -expand=>1); $balloon -> attach($sites_label, -msg=>$$help{'unique'}); manage($sites_label, "header"); my $nsites_label = $sites_title_frame -> Label(-text=>$$labels{"nsites"}, @sites_label_args) -> pack(-side=>'left'); manage($nsites_label, "label"); my $nsites_field = $sites_title_frame -> Label(@sites_label_args, -width=>3, -textvariable=>\$pnsites,) -> pack(-side=>'left'); manage($nsites_field, "label"); my $add_site_button = $sites_title_frame -> Button(-text => $$labels{"add"}, -anchor => 'se', @button_args, -command => $function_refs{"add"},) -> pack(-side=>'right', -padx=>5); $balloon->attach($add_site_button, -msg=>$$help{'add'},); manage($add_site_button, "button"); $sites_list = $sites_frame -> Table(-fixedrows => 1, -fixedcolumns => 1, -rows => $initial_sites, -columns => 8, -scrollbars => 'sw', -borderwidth => 0, -background => $colors{background} ) -> pack(-anchor=>'center', -fill=>'both', -padx=>4); #$sites_list->Subwidget("xscrollbar")->configure(-background=>$colors{background}); #$sites_list->Subwidget("yscrollbar")->configure(-background=>$colors{background}); &site_labels($sites_list); foreach my $i (0..3) { $unique_sites[$i] = &site_widget($sites_list, $i); }; ### > program control panels ###################################################################### ######### ################### ######### Control panel for the various programs ################### ######### ################### ###################################################################### use Tk::NoteBook; ## make the pages of the notebook, one for each program my ($notebook, $noteframe); if ($meta{one_frame}) { # both panels in one frame $notebook = $top -> NoteBook(-backpagecolor=>$colors{background}, -inactivebackground=>$colors{background},); } else { # split frame in half (good for low-res) $noteframe = $top -> Toplevel(-class=>'horae'); $noteframe -> iconbitmap('@'.File::Spec->catfile($Xray::Atoms::lib_dir, "tkatoms3.xbm")) unless $is_windows; $notebook = $noteframe -> NoteBook(-backpagecolor=>$colors{background}, -inactivebackground=>$colors{background},); $noteframe -> bind('' => \&quit_tkatoms); #sub{exit}); $noteframe -> bind('' => \&load_input); # what about Molecule? $noteframe -> bind('' => \&save_input); $noteframe -> bind('' => sub{&display_in_frame($top, '', 0)}); $noteframe -> title($$labels{tkatoms_title}); ## $noteframe -> iconname($$labels{tkatoms_title}); ## $noteframe -> iconbitmap('@'.$icon); }; ## my %fr = (); require Xray::Tk::Atoms; ($ifeffit_exists) and require Xray::Tk::Plotter; use vars qw/%pages/; ## 'Molecule', foreach my $f0 ('Atoms', 'Absorption', 'Powder', 'DAFS', 'Plotter') { next if (($f0 eq 'Plotter') and (not $ifeffit_exists)); $pages{$f0} = $notebook -> add(lc($f0), -label=>$f0, -anchor=>'center'); if ($f0 eq 'Atoms') { &Xray::Tk::Atoms::atoms($pages{$f0}); next; #} elsif ($f0 eq 'Molecule') { # $notebook -> # pageconfigure(lc($f0), -createcmd=>sub{require Xray::Tk::Molecule; # &Xray::Tk::Molecule::molecule}); # next; } elsif ($f0 eq 'Absorption') { $notebook -> pageconfigure(lc($f0), -createcmd=>sub{require Xray::Tk::Absorption; &Xray::Tk::Absorption::absorption}); next; } elsif ($f0 eq 'DAFS') { $notebook -> pageconfigure(lc($f0), -createcmd=>sub{require Xray::Tk::Dafs; &Xray::Tk::Dafs::dafs}); next; } elsif ($f0 eq 'Powder') { $notebook -> pageconfigure(lc($f0), -createcmd=>sub{require Xray::Tk::Powder; &Xray::Tk::Powder::powder}); next; } elsif ($f0 eq 'Plotter') { ($ifeffit_exists) && eval '&Xray::Tk::Plotter::plotter($pages{$f0})'; next; }; }; $notebook->pack(-expand => 'y', -fill => 'both', -side => 'bottom'); #print $INC{'Xray/Tk/Absorption.pm'}, $/; ## --------- About to begin the main loop ----------------------------- my $file; if (@ARGV) { INPUT:{ $file = $ARGV[0], last INPUT if (-e $ARGV[0]); $file = $ARGV[0] . ".inp", last INPUT if (-e "$ARGV[0].inp"); $file = $ARGV[0] . "inp", last INPUT if (-e "$ARGV[0]inp"); $file = 0; }; }; ($file) and load_input($file); ## print join($/,@all_labels, @all_entries, @all_buttons, @all_radio, ## @all_headers, @all_menus),$/; ## exit; ###################################################################### ######### ########################## MainLoop(); ########################## ######### ########################## ###################################################################### ###################################################################### ######### ################################ ######### Miscellaneous subroutines ################################ ######### ################################ ###################################################################### ## ------------------------------------------------------------ ## ## loading and saving input files ## ## ------------------------------------------------------------ ## sub load_input { my $inputfile; #local $Tk::FBox::a; #local $Tk::FBox::b; unless (($_[0] and -e $_[0]) or ($_[0] and $_[0] =~ /^http:/)) { my $path = $meta{default_filepath} || cwd(); my $types = [['input files', '.inp'], ['All Files', '*'],]; $inputfile = $top -> getOpenFile(-defaultextension=>'inp', -filetypes=>$types, -initialdir=>$path, #($is_windows) ? () : # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}), -title => $$labels{'file_dialog'}); return 0 unless $inputfile; } else { $inputfile = $_[0]; }; ($inputfile =~ /^http:/) or $meta{default_filepath} = dirname($inputfile); &Xray::Tk::Atoms::clear_atoms(); &clear_lattice(); $keywords -> make(quiet=>1, die=>1); $keywords -> parse_input($inputfile, 1); foreach my $key (keys %atoms_widgets) { next if ($key =~ /_button$/); KEYWORDS: { ($key eq 'title') && do { $atoms_widgets{'title'} -> delete(qw/1.0 end/); foreach my $t (@{$keywords->{'title'}}) { $atoms_widgets{'title'} -> insert('end', $t.$/); }; last KEYWORDS; }; ($key eq 'shift') && do { foreach my $i (0..2) { $atoms_widgets{'shift'}[$i] -> delete(qw/0 end/); $atoms_widgets{'shift'}[$i] -> insert(0, $keywords->{'shift'}[$i]); }; last KEYWORDS; }; ($key eq 'edge') && do { $atoms_values{'edge'} = $keywords->{'edge'}; last KEYWORDS; }; ($key =~ /argon|krypton|nitrogen/) && do { $atoms_widgets{$key} -> set($keywords->{$key}); last KEYWORDS; }; do { $atoms_widgets{$key} -> delete(qw/0 end/); $keywords->{$key} and $atoms_widgets{$key} -> insert(0, $keywords->{$key}); last KEYWORDS; }; }; }; foreach my $key (keys %lattice) { LATTICE: { ($key eq 'space') && do { $lattice{$key} -> delete(qw/0 end/); $lattice{$key} -> insert(0, $keywords->{$key}); }; ($key =~ /^(a|b|c)$/) && do { if (abs($keywords->{$key}) > EPSILON) { $lattice{$key} -> delete(qw/0 end/); $lattice{$key} -> insert(0, $keywords->{$key}); }; last LATTICE; }; ($key =~ /^(alpha|beta|gamma)$/) && do { last LATTICE if (abs($keywords->{$key}-90) < EPSILON); last LATTICE if (abs($keywords->{$key}) < EPSILON); $lattice{$key} -> delete(qw/0 end/); $lattice{$key} -> insert(0, $keywords->{$key}); last LATTICE; }; }; }; my $count = 1; $site_entries[0]{'core'} -> select; foreach my $s (@{$keywords->{'sites'}}) { if ($count == 1) { ($keywords->{'core'}) or $keywords->{'core'} = $$s[0] || $$s[4]; }; ($count > $pnsites) && &add_one_site; $site_entries[$count-1]{'elem'} -> insert(0,$$s[0]); $site_entries[$count-1]{'x'} -> insert(0,$$s[1]); $site_entries[$count-1]{'y'} -> insert(0,$$s[2]); $site_entries[$count-1]{'z'} -> insert(0,$$s[3]); ($$s[4]) && $site_entries[$count-1]{'tag'} -> insert(0,$$s[4]); ($$s[5]) && $site_entries[$count-1]{'occ'} -> set($$s[5]); if ( (lc($keywords->{"core"}) eq lc($$s[4])) or (lc($keywords->{"core"}) eq lc($$s[0])) ) { $site_entries[$count-1]{'core'} -> select; }; ++$count; }; $_[1] or register_recent($inputfile); }; sub register_recent { my $file = $_[0]; my $name = basename($file); ## put this one on the list unshift @recent_files, $file; ($#recent_files > 8) and pop @recent_files; $recent_menu = $top -> Menu(@menu_args, -tearoff=>0, -menuitems=>\@recent_files); ## update the list in each of the tabs foreach my $r (@recent_registry) { $r -> command(-label=>$file, -command=>sub{&load_input($file, 1)}); #$r -> delete(0, 'end'); #foreach my $f (@recent_files) { # $r -> command(-label=>$f, -command=>sub{print $f,$/}); #}; }; #print @recent_files, $/; #print join($/, @recent_registry), $/; }; sub load_adb { my $adb_box = $top -> Toplevel(-class=>'horae'); $adb_box -> iconbitmap('@'.File::Spec->catfile($Xray::Atoms::lib_dir, "tkatoms3.xbm")) unless $is_windows; $adb_box -> title('ADB'); $adb_box -> iconname('ADB'); my $frame = $adb_box -> Frame() -> pack(-expand=>1); my $label = $frame -> Label(-text=>$$labels{adb_header}, @::header_args) -> pack(); &::manage($label, "header"); $frame = $adb_box -> Frame(-borderwidth=>4, -relief=>'ridge') -> pack(); my $list = $frame -> Scrolled('Text', qw/-scrollbars e -height 20 -width 20/) -> pack(); $list->Subwidget("yscrollbar")->configure(-background=>$colors{background}); my @inps; fetch_adb_list(\@inps); foreach (@inps) { my $b = $list -> Button(-text=>$_, -width=>16, -relief=>'groove', @label_args, -command=>[\&fetch_adb_file, $_, $adb_box]); $list -> windowCreate('end', -window=>$b); manage($b, "label"); }; $frame = $adb_box -> Frame() -> pack(-expand=>1); my $button => $frame -> Button(-text=>$$labels{'dismiss'}, @button_args, -command=>sub{$adb_box -> destroy}) -> pack(); manage($button, "button"); }; sub fetch_adb_file { my ($name, $parent) = @_; load_input($meta{ADB_location}.$name); #$parent -> destroy; }; sub fetch_adb_list { my $r_list = $_[0]; my %found = (); my $list = LWP::Simple::get($meta{ADB_location}); while ($list =~ /([A-Za-z0-9_-]+\.inp\b)/g) { next if ($1 eq 'feff.inp'); next if $found{$1} ++; push @$r_list, $1; }; return $r_list; }; sub download_adb { require Tk::FileSelect; my $path = $meta{default_filepath} || cwd(); my $FSel = $top->FileSelect(-title => $$labels{adb_dldir}, -create => 1, -directory => $path, -SelDir => 1,); ##%$file_dialog,); my $dir = $FSel->Show(-Horiz => 1); (-d $dir) or do { require File::Path; File::Path::mkpath($dir, 0, 0755); }; my @inps; fetch_adb_list(\@inps); my $box = $top -> Toplevel(-class=>'horae'); my $frame = $box -> Frame() -> pack(-expand=>1); my $num = $#inps + 1; my $label = $frame -> Label(-text=>$$labels{adb_dlnum} . " $num", @::header_args) -> pack(); &::manage($label, "header"); $frame = $box -> Frame() -> pack(-expand=>1); my $text = $frame -> Label(-relief=>'flat', -text=>$$labels{adb_dldirname}." \n$dir", @label_args) -> pack(); &::manage($text, "label"); $text = $frame -> Text(-relief=>'flat', -width=>40, -height=>1) -> pack(); &::manage($text, "entry"); my $quit = 0; my $button => $box -> Button(-text=>$$labels{'quit'}, @button_args, -command=>sub{$quit = 1;}) -> pack(); manage($button, "button"); $top->update; my $i = 0; foreach (@inps) { last if ($quit); ++$i; $text -> delete(qw/1.0 end/); $text -> insert('1.0', $$labels{adb_dling}." $i: $_"); $top -> update; open DL, '>'.$dir.'/'.$_; my $file = LWP::Simple::get($meta{ADB_location}.$_); print DL $file; close DL; }; $box -> destroy; }; sub save_input { $cell -> make( Occupancy=>0 ); &set_core($core_index); &validate_lattice(0); &Xray::Tk::Atoms::atoms_validate(0); $keywords -> verify_keywords($cell, \@sites, 1); my $contents = ""; $keywords -> make('identity'=>"TkAtoms $v"); my ($ofname, $is_feff) = parse_atp('atoms', $cell, $keywords, \@cluster, \@neutral, \$contents); my $path = $meta{default_filepath} || cwd(); my $types = [['input files', '.inp' ], ['All Files', '*', ],]; my $inputfile = $top -> getSaveFile(-defaultextension=>'inp', -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$ofname, -title => $$labels{'save_dialog'}); return 0 unless $inputfile; $meta{default_filepath} = dirname($inputfile); open (INP, ">".$inputfile) or die $$Xray::Atoms::messages{cannot_write} . $inputfile . $/; print INP $contents; close INP; }; sub quit_tkatoms { ## only want to offer the possibility of saving if it need be done. ## also want to suppress warning messages. ($meta{never_ask_to_save}) and exit; $meta{no_crystal_warnings} = 1; @sites = (); my $cancel = 0; my $axis = ($lattice{a}->get or $lattice{b}->get or $lattice{c}->get); if (($lattice{space}->get) and ($axis)) { # space group defined? &validate_lattice(0); (@sites) and do { # any sites defined? my $dialog = $top -> DialogBox(-title=>$$labels{'save_data'}, -buttons=>[$$labels{'yes'}, $$labels{'no'},$$labels{'cancel'}]); $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, $$labels{'save_data_message'}) -> pack(-side=>'left'); my $button = $dialog -> Show; ($button eq $$labels{'yes'}) and &save_input; ($button eq $$labels{'cancel'}) and $cancel = 1; }; }; ($cancel) or exit; }; ### >> site widget subroutines ## ------------------------------------------------------------ ## ## subroutines for the site widgets ## ## ------------------------------------------------------------ ## ## This subroutine returns the frame containing the widgets used to ## define a site. It also filled the LoH @site_entries with the ## widgets containing the element, coordinates, and tag of the site. ## The list part is an index indicating the site, the hash part is ## words like 'elem', 'x', and so on. my @valance_values; sub site_widget { my ($parent, $which) = @_; my $site_label = $parent -> Label(-text => $which+1, @header_args, -font => $fonts{entry}, -width => 2,); $parent -> put($which+1, 0, $site_label); manage($site_label, "header"); $site_entries[$which]{'core'} = $parent -> Radiobutton(-value => $which, -selectcolor => $colors{radio}, -variable => \$core_index, -command => [\&set_core, $which], ); $parent -> put($which+1, 1, $site_entries[$which]{'core'}); $balloon->attach($site_entries[$which]{'core'}, -msg=>$$help{'core'},); manage($site_entries[$which]{'core'}, "radio"); my %width = ('elem'=>5, 'x'=>9, 'y'=>9, 'z'=>9, 'tag'=>10); my $count = 1; foreach my $coord ('elem', 'x', 'y', 'z', 'tag') { $site_entries[$which]{$coord} = $parent -> Entry(-width=>$width{$coord}, @entry_args,); $parent -> put($which+1, ++$count, $site_entries[$which]{$coord}); manage($site_entries[$which]{$coord}, "entry"); if ($coord =~ /^(x|y|z)$/) { $site_entries[$which]{$coord} -> insert(0,"0"); }; $site_entries[$which]{$coord} -> bind("<$meta{unused_modifier}-Key-Right>", [\&site_navigate, \$sites_list, \@site_entries, $which, $coord, 0, 0]); $site_entries[$which]{$coord} -> bind("<$meta{unused_modifier}-Key-Left>", [\&site_navigate, \$sites_list, \@site_entries, $which, $coord, 1, 0]); $site_entries[$which]{$coord} -> bind("<$meta{unused_modifier}-Key-Up>", [\&site_navigate, \$sites_list, \@site_entries, $which, $coord, 0, 1]); $site_entries[$which]{$coord} -> bind("<$meta{unused_modifier}-Key-Down>", [\&site_navigate, \$sites_list, \@site_entries, $which, $coord, 1, 1]); }; $occupancy[$which] = 1.00; $site_entries[$which]{'occ'} = $parent -> Scale(-from => 0, -to => 1, -orient => 'horizontal', -resolution => 0.01, '-length' => 50, -sliderlength => 15, -showvalue => 0, -variable => \$occupancy[$which], -foreground => $colors{label},); $parent -> put($which+1, ++$count, $site_entries[$which]{'occ'}); ## this Scale one needs to go into some list $site_entries[$which]{'occ_label'} = $parent -> Label(-width=>4, -textvariable=>\$occupancy[$which], -font=>$fonts{label}, -foreground=>$colors{label},); $parent -> put($which+1, ++$count, $site_entries[$which]{'occ_label'}); manage($site_entries[$which]{'occ_label'}, "label"); foreach my $b ('clear_site') { # ('clear_site', 'remove') { my $button = $parent -> Button(-text=>$$labels{$b}, @button_args, -command=>[$function_refs{$b}, $which]); $parent -> put($which+1, ++$count, $button); $balloon->attach($button, -msg=>$$help{$b},); manage($button, "button"); }; # valance my $up_bitmap = "#define up_width 14 #define up_height 13 static unsigned char up_bits[] = { 0xc0, 0x00, 0xc0, 0x00, 0xe0, 0x01, 0xe0, 0x01, 0xf0, 0x03, 0xf0, 0x03, 0xf8, 0x07, 0xf8, 0x07, 0xfc, 0x0f, 0xfc, 0x0f, 0xfe, 0x1f, 0xfe, 0x1f, 0x00, 0x00};"; my $up_img = $parent -> Bitmap('up', -data=>$up_bitmap, -foreground=>$colors{entry}); my $dn_bitmap = "#define dn_width 14 #define dn_height 13 static unsigned char dn_bits[] = { 0xfe, 0x1f, 0xfe, 0x1f, 0xfc, 0x0f, 0xfc, 0x0f, 0xf8, 0x07, 0xf8, 0x07, 0xf0, 0x03, 0xf0, 0x03, 0xe0, 0x01, 0xe0, 0x01, 0xc0, 0x00, 0xc0, 0x00, 0x00, 0x00};"; my $dn_img = $parent -> Bitmap('dn', -data=>$dn_bitmap, -foreground=>$colors{entry}); ##my $up_img = File::Spec->catfile($xtal_dir, 'up.xbm'); ##my $dn_img = File::Spec->catfile($xtal_dir, 'dn.xbm'); my $valance_frame = $parent -> Frame(-borderwidth=>2, -relief=>'sunken'); my $up = $valance_frame -> Button(#-text=>"^", @button_args, -command=>sub{++$valance_values[$which]}, -image => $up_img, ) -> pack(-side=>'left'); $site_entries[$which]{'Val'} = $valance_frame -> Entry(-width=>2, @::entry_args, -textvariable=>\$valance_values[$which]) -> pack(-side=>'left'); my $dn = $valance_frame -> Button(#-text=>"v", @button_args, -command=>sub{--$valance_values[$which]}, -image => $dn_img, ) -> pack(-side=>'left'); $parent -> put($which+1, ++$count, $valance_frame); $balloon -> attach($up, -msg=>$$::help{valance_up}); $balloon -> attach($dn, -msg=>$$::help{valance_dn}); manage($up, "button"); manage($dn, "button"); manage($site_entries[$which]{'Val'}, "entry"); # thermal factors $site_entries[$which]{B} = $parent -> Entry(-width=>8, @::entry_args,); $parent -> put($which+1, ++$count, $site_entries[$which]{B}); manage($site_entries[$which]{B}, "entry"); #foreach my $l ('Bx', 'By', 'Bz') { # $site_entries[$which]{$l} = $parent # -> Entry(-width=>8, @::entry_args,); # $parent -> put($which+1, ++$count, $site_entries[$which]{$l}); # manage($site_entries[$which]{$l}, "entry"); #}; # color column my $fr = $parent -> Frame(-borderwidth=>2, -relief=>'sunken'); my $site = Xray::Xtal::Site -> new(); my $this_color = $site->default_color($which); $site_entries[$which]{color} = $fr -> Label(-text=>' ', -background=>$this_color, -borderwidth=>1, -relief=>'raised') -> pack(-side=>'left', -padx=>2); undef $site; my $button = $fr -> Button(-text=>$$::config{'set'}, @::button_args, -command=>sub{1; #$current = ($ce->children())[11] -> get(); #$values{$name} = $current; #$color_button{$name} -> configure(-background=>$current); }) -> pack(-side=>'left'); manage($button, "button"); (exists $$help{set_site_color}) and $::balloon->attach($button, -msg=>$$help{set_site_color},); $parent -> put($which+1, ++$count, $fr); #$site_entries[$which]{$l}); #file column $fr = $parent -> Frame(-borderwidth=>2, -relief=>'sunken'); my $this_file = ""; $site_entries[$which]{file} = $fr -> Entry(-width=>10, @::entry_args, -textvariable=>$this_file) -> pack(-side=>'left'); manage($site_entries[$which]{file}, "entry"); my $current = cwd(); my $home; eval '$home = $ENV{"HOME"} || $ENV{"LOGDIR"} || (getpwuid($<))[7];' or $home = ""; $button = $fr -> Button(-text=>$$config{'browse'}, @::button_args, -command=>sub{ #local $Tk::FBox::a; #local $Tk::FBox::b; my $path = $meta{default_filepath} || cwd(); my $types = [['data files', '.dat' ], ['All Files', '*', ],]; $this_file = $top -> getOpenFile(-filetypes=>$types, -initialdir=>$path, #(not $is_windows) ? #(-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -title => "TkAtoms: " . $$labels{'site_aux_file'}); $site_entries[$which]{file} -> delete(0,'end'); $site_entries[$which]{file} -> insert(0,$this_file); $site_entries[$which]{file} -> xview(moveto=>1); ($this_file) and $meta{default_filepath} = dirname($this_file); return 0; }) -> pack(-side=>'left'); manage($button, "button"); (exists $$config{browse_help}) and $::balloon->attach($button, -msg=>$$config{browse_help},); $parent -> put($which+1, ++$count, $fr); }; ## general scheme for moving around a table of the sort use in TkAtoms ## for sites, typically boud to where "mod" is defined in ## rcfile. sub site_navigate { shift @_; my ($widget, $r_list, $which, $coord, $direction, $dimension) = @_; if ($dimension) { my %col = ('elem'=>0, 'x'=>1, 'y'=>2, 'z'=>3, 'tag'=>4); my $row = ($direction) ? $which+1 : $which-1; my $inc = ($direction) ? 1 : -1; ($row < 0) and $row = $#{$r_list}; # wrap ($row > $#{$r_list}) and $row = 0; $$widget -> yview('moveto',($row/($#{$r_list})),'pages'); $$r_list[$row]{$coord} -> focus(); $$r_list[$row]{$coord} -> selectionRange(0, 'end'); } else { my %forward = ('elem'=>'x', 'x'=>'y', 'y'=>'z', 'z'=>'tag', 'tag'=>'elem'); my %backward = ('elem'=>'tag', 'x'=>'elem', 'y'=>'x', 'z'=>'y', 'tag'=>'z'); my $point = ($direction) ? $backward{$coord} : $forward{$coord}; $$r_list[$which]{$point} -> focus(); $$r_list[$which]{$point} -> selectionRange(0, 'end'); return; }; }; sub set_core { my $which = $_[0]; my $tag = $site_entries[$which]{'tag'} -> get(); ($tag =~ /^\s*$/ ) and $tag = $site_entries[$which]{'elem'} -> get(); $keywords -> make('core'=> $tag); $core_index = $which; }; ## This subroutine writes out the column labels at the top of the ## sites list. sub site_labels { my $parent = $_[0]; #my $frame = $$parent -> Frame() -> pack(); my @site_label_args = (-foreground=>$colors{"label"}, -font=>$fonts{'entry'},); my $count = 0; my $site_label = $parent -> Label(-width=>2,); $parent -> put(0, $count++, $site_label); manage($site_label, "label"); my %width = ('core'=> 4, 'elem'=>5, 'x'=>8, 'y'=>8, 'z'=>8, 'tag'=>10, 'occ'=>8, 'valence'=>8, 'file'=>12, 'b'=>8, 'bx'=>8, 'by'=>8, 'bz'=>8, 'color'=>8); foreach my $coord ('core', 'elem', 'x', 'y', 'z', 'tag', 'occ', ' ', ' ', 'valence', 'B', 'color', 'file') { # 'Bx', 'By', 'Bz' my $field = $parent -> Label(-text=>$$labels{$coord}, -width=>$width{$coord}||2, @site_label_args); $parent -> put(0, $count++, $field); $balloon->attach($field, -msg=>$$help{$coord},); manage($field, "label"); }; }; sub add_one_site { ++$nsites; ++$pnsites; $unique_sites[$nsites] = &site_widget($sites_list, $nsites); #$sites_list -> put($nsites+1, 0, $unique_sites[$nsites]); }; sub clear_site { my $site = $_[0]; (defined $sites[$site]) and $sites[$site] -> clear; ##foreach my $key (keys %{$site_entries[$site]}) { foreach my $key (qw/elem x y z tag Val B file/) { # reset color too! # Bx By Bz $site_entries[$site]{$key} -> delete(qw/0 end/); if ($key =~ /^(x|y|z)$/) { $site_entries[$site]{$key} -> insert(0,0); }; $site_entries[$site]{'occ'} -> set(1); }; }; sub remove_site {print "remove site$/"}; ### >> lattice data subroutines ## ------------------------------------------------------------ ## ## subroutines for lattice data ## ## ------------------------------------------------------------ ## ## check the lattice and fill up the Cell and Site data structures. ## If the argument is true, then display an info dialog if the cell is ## ok. Display warning or error dialogs as problems are found. sub validate_lattice { my $display_ok = $_[0]; ## read space group, lattice constants and angles my $sg = $lattice{space} ->get; my $a = &number($lattice{a} ->get, 1); my $b = &number($lattice{b} ->get, 1); my $c = &number($lattice{c} ->get, 1); my $al = &number($lattice{alpha} ->get, 1); my $be = &number($lattice{beta} ->get, 1); my $ga = &number($lattice{gamma} ->get, 1); if ($sg =~ /^\s*$/) { return &tkatoms_dialog(\$top, 'no_space_group', 'warning'); }; ## make a cell $cell -> make( Space_group=>$sg ); my ($rg) = $cell -> attributes("Space_group"); unless ($rg) { return &tkatoms_dialog(\$top, 'not_a_group', 'warning'); }; $cell -> make( A=>$a, B=>$b, C=>$c, Alpha=>$al, Beta=>$be, Gamma=>$ga ); ($a, $b, $c, $al, $be, $ga) = $cell -> attributes("A", "B", "C", "Alpha", "Beta", "Gamma"); ## update cell fields $lattice{a} -> delete(qw/0 end/); $lattice{a} -> insert(0, $a); $lattice{b} -> delete(qw/0 end/); $lattice{b} -> insert(0, $b); $lattice{c} -> delete(qw/0 end/); $lattice{c} -> insert(0, $c); $lattice{alpha} -> delete(qw/0 end/); $lattice{alpha} -> insert(0, $al); $lattice{beta} -> delete(qw/0 end/); $lattice{beta} -> insert(0, $be); $lattice{gamma} -> delete(qw/0 end/); $lattice{gamma} -> insert(0, $ga); ## read unique site widgets and make list of site objects my ($i, $is)=(0,0); @sites = (); # refresh sites array $keywords -> {'sites'} = (); foreach my $s (@site_entries) { ++$is; my ($e, $x, $y, $z, $t, $o) = ($$s{elem}->get, &number($$s{'x'}->get, 1), &number($$s{'y'}->get, 1), &number($$s{'z'}->get, 1), $$s{tag}->get, &number($$s{occ}->get, 1) ); my $ee = Chemistry::Elements::get_symbol($e); if ($e and not defined($ee)) { $top -> messageBox(-icon => 'error', -message => join("", '"', $e, '" ', $$messages{not_an_element}, " ", $$messages{at_site}, " ", $is, $/), -title => 'Atoms: Error', -type => 'OK'); return; }; my ($val, $b, $color, $file) = ## $bx, $by, $bz, (&number($$s{Val}->get, 1), ## should have some more error checking here &number($$s{B} ->get, 1), ## &number($$s{Bx}->get, 1), ## &number($$s{By}->get, 1), ## &number($$s{Bz}->get, 1), $$s{color}->cget('-background'), $$s{file}->get); next unless defined $e; next if ($e =~ /^\s*$/); $sites[$i] = Xray::Xtal::Site -> new($i); $keywords -> make("sites"=> $e, $x, $y, $z, $t, $o); #print join(" ", $e, $x, $y, $z, $t, $o, $/); $sites[$i] -> make(Element=>$e, X=>$x+$ {$keywords->{"shift"}}[0], Y=>$y+$ {$keywords->{"shift"}}[1], Z=>$z+$ {$keywords->{"shift"}}[2], Occupancy=>$o, Valence=>$val, B=>$b, ## Bx=>$bx, By=>$by, Bz=>$bz, Color=>$color, File=>$file ); ($t !~ /^\s*$/) && ( $sites[$i] -> make(Tag=>$t) ); ++$i; }; $cell -> populate(\@sites); $cell -> verify_cell(); my $message = $cell -> warn_shift(); (($message) and (not $meta{no_crystal_warnings})) and &tkatoms_text_dialog(\$top, $message); $message = $cell -> cell_check(); (($message) and (not $meta{no_crystal_warnings})) and &tkatoms_text_dialog(\$top, $message); ($display_ok) and &tkatoms_dialog(\$top, 'cell_ok', 'info'); return 0; }; sub clear_lattice { $core_index = 0; $keywords = Xray::Atoms -> new(); $keywords->make('edge' => ''); $atoms_values{'edge'} = ''; $atoms_titles -> delete(qw/1.0 end/); $cell -> Xray::Xtal::Cell::clear(); foreach my $x ("space", "a", "b", "c", "alpha", "beta", "gamma") { $lattice{$x} -> delete(qw/0 end/); }; foreach my $i (0..$#site_entries) { &clear_site($i); }; undef @sites; @sites = (); $nsites = 3; $pnsites = $nsites+1; ## it would be nice to remove these lines from the Table, but the ## following causes noisy badness ##foreach my $i ($pnsites..$#unique_sites) { ## $unique_sites[$i] -> destroy(); ##}; }; ### >> user communication ## ------------------------------------------------------------ ## ## subroutines for communication with user ## ## ------------------------------------------------------------ ## ## how do these dialogs need to interact with @all_ lists ## This is a generic "communicate with the user" dialog box ## it displayes a message and has an OK button to continue ## $parent is the parent widget ## $which is the help message key from tkatomsrc.?? ## $level is 'info', 'warning', or 'error' sub tkatoms_dialog { my ($parent, $which, $level) = @_; my $dlevel = $level . '_title'; my $dialog = $$parent -> DialogBox(-title=>$$dialogs{$dlevel}, -buttons=>[$$labels{ok}],); $dialog -> add("Label", -bitmap=>$level, -width=>'1c', -foreground=>$colors{"label"}, ) -> pack(-side=>'left'); $dialog -> add("Label", -text=>$$dialogs{$which}, qw/-padx .25c -pady .25c/, -foreground=>$colors{"label"}, -font=>$fonts{'label'}, ) -> pack(-side=>'left'); #return $dialog; my $ok = $dialog -> Show; $top->update; return $ok; }; sub tkatoms_text_dialog { my ($parent, $text, $justification) = @_; $justification ||= "center"; my $dialog = $$parent -> DialogBox(-title=>$$dialogs{info_title}, -buttons=>[$$labels{ok}],); $dialog -> add("Label", -text=>$text, qw/-padx .25c -pady .25c/, -foreground=>$colors{"label"}, -font=>$fonts{label}, -justify=>$justification, ) -> pack(-side=>'left'); my $ok = $dialog -> Show; $top->update; return $ok; }; ## frame for displaying data or output files sub display_in_frame { my ($parent, $which, $atp, $ofname, $feff) = @_; if (not Exists $dump_frame) { $dump_frame = $parent->Toplevel(-class=>'horae'); $dump_frame -> bind('' => sub{$dump_frame->destroy}); $dump_frame -> bind('' => sub{$dump_frame->destroy}); $dump_frame -> title("TkAtoms ".$$labels{'display'}." $dump_count"); $dump_frame -> iconname("TkAtoms ".$$labels{'display'}." $dump_count"); $dump_frame -> iconbitmap('@'.File::Spec->catfile($Xray::Atoms::lib_dir, "tkatoms3.xbm")) unless $is_windows; $dump_frame_buttons = $dump_frame->Frame; $dump_frame_buttons->pack(qw/-side bottom -expand 1 -fill x/); my $dump_frame_buttons_dismiss = $dump_frame_buttons -> Button( -text => $$labels{'dismiss'}, @button_args, -command => [$dump_frame => 'withdraw'], ); manage($dump_frame_buttons_dismiss, "button"); $balloon -> attach($dump_frame_buttons_dismiss, -msg=>$$help{dump_dismiss},); $dump_frame_buttons_dismiss->pack(qw/-side left -expand 1/); $dump_frame_buttons_save = $dump_frame_buttons -> Button( -text => $$labels{'save'}, @button_args, -command => [\&save_file, \$dump_frame_text, $atp, $ofname], -state => 'disabled', ); manage($dump_frame_buttons_save, "button"); $balloon -> attach($dump_frame_buttons_save, -msg=>$$help{dump_save},); $dump_frame_buttons_save->pack(qw/-side left -expand 1/); my $dump_frame_buttons_preserve = $dump_frame_buttons -> Button(-text => $$labels{'preserve'}, @button_args, ); $dump_frame_buttons_preserve -> configure(-command => sub{push @dump_frames, $dump_frame; undef($dump_frame); ++$dump_count; $dump_frame_buttons_preserve-> configure(-state=>'disabled'); $balloon -> detach($dump_frame_buttons_preserve); }); manage($dump_frame_buttons_preserve, "button"); $balloon -> attach($dump_frame_buttons_preserve, -msg=>$$help{dump_preserve}); $dump_frame_buttons_preserve->pack(qw/-side left -expand 1/); $dump_frame_buttons_run = $dump_frame_buttons -> Button(-text => $$labels{run_feff}, @button_args, -command => [\&tkatoms_text_dialog, \$top, $$labels{no_feff_yet}], -state => 'disabled', ); $dump_frame_buttons_run->pack(qw/-side left -expand 1/); manage($dump_frame_buttons_run, "button"); $balloon -> attach($dump_frame_buttons_run, -msg=>$$help{dump_run},); $dump_frame_text = $dump_frame -> Scrolled('Text', qw/-scrollbars se -height 40 -wrap none/); $dump_frame_text->pack(qw/-side left -expand 1 -fill both/); $dump_frame_text->Subwidget("xscrollbar")->configure(-background=>$colors{background}); $dump_frame_text->Subwidget("yscrollbar")->configure(-background=>$colors{background}); #($dump_frame_text -> children())[1]->configure(-background=>$colors{background}); manage(($dump_frame_text -> children())[1], "slider"); } else { $dump_frame->deiconify; $dump_frame->raise; $dump_frame_buttons_save -> configure(-state=>'disabled'); $dump_frame_buttons_run -> configure(-state=>'disabled'); }; $dump_frame_text->configure(qw/-state normal/); $dump_frame_text->delete(qw/1.0 end/); WHICH: { ($which eq '') && do { use Data::Dumper; $Data::Dumper::Purity = 1; $dump_frame_text-> insert('1.0', Data::Dumper->Dump([$Xray::Atoms::VERSION], [qw(version)])); $dump_frame_text-> insert('end', Data::Dumper->Dump([$cell], [qw(cell)])); $dump_frame_text-> insert('end', Data::Dumper->Dump([\@sites], [qw(*sites)])); $dump_frame_text-> insert('end', Data::Dumper->Dump([$keywords], [qw(*keywords)])); $dump_frame_text-> insert('end', Data::Dumper->Dump([\%meta], [qw(*meta)])); $dump_frame_text-> insert('end', Data::Dumper->Dump([$core_index], [qw(core_index)])); #$dump_frame_text-> #insert('end', Data::Dumper->Dump([$Xray::Tk::Atoms::selected_atp], # [qw(selected_atp)])); $dump_frame_buttons_save -> configure(-state=>'normal', -command => [\&save_file, \$dump_frame_text, "", ""] ); last WHICH; }; do { $dump_frame_text -> insert('end', $$which); $dump_frame_buttons_save -> configure(-state=>'normal', -command => [\&save_file, \$dump_frame_text, $atp, $ofname] ); if ($feff) {$dump_frame_buttons_run -> configure(-state=>'normal');}; last WHICH; }; }; $dump_frame_text->markSet(qw/insert 1.0/); ($which eq '') && ($dump_frame_text->configure(qw/-state disabled/)); $top->update; }; # end display_in_frame sub save_file { my $r_text_widget = $_[0]; my $atp = $_[1]; my $ofname = $_[2]; my $path = $meta{default_filepath} || cwd(); my $types = [['All Files', '*', ],]; my $fname = $top -> getSaveFile(-defaultextension=>'inp', -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$ofname, -title => $$labels{'save_dialog'}); return 0 unless $fname; $meta{default_filepath} = dirname($fname); open OUT, ">".$fname or die $!; print OUT $$r_text_widget->get(qw/1.0 end/); close OUT; }; sub set_gas { $keywords->make($_[0]=>$atoms_widgets{$_[0]}->get); }; sub configure_balloons { if ($meta{display_balloons}) { $balloon -> configure(-state=>'balloon', -initwait=>500); } else { $balloon -> configure(-state=>'none'); }; }; sub set_variables { my $r_hash = $_[0]; foreach my $vvv (qw(always_write_feff atoms_language write_to_pwd prefer_feff_eight absorption_tables dafs_default plotting_hook default_filepath unused_modifier display_balloons no_crystal_warnings one_frame ADB_location)) { eval "\$meta{$vvv} = \$\$r_hash{$vvv};"; }; &configure_balloons; #print STDOUT join($/, $always_write_feff, $atoms_language, #$write_to_pwd, $prefer_feff_eight, #$absorption_tables, $dafs_default, #$plotting_hook, $default_filepath, #$unused_modifier, $/); }; sub read_rc { open RC, $_[0] or die "could not open $_[0] as a configuration file\n"; my $mode = ""; while () { next if (/^\s*$/); next if (/^\s*\#/); #warn ("old style rc file, line $.!\n"), next if (/^\s*\$/); if (/\[(\w+)\]/) { $mode = lc($1); next; }; chomp; s/^\s+//; unless ($_ =~ /\$c_/) {s/\s*\#.*$//;}; my @line = split(/[ \t]*[ \t=][ \t]*/, $_); (defined $line[1]) and (($line[1] eq "''") or ($line[1] eq '""')) and $line[1] = ''; MODE: { ($line[0] =~ /^\s*\$([a-zA-Z_]+)/) and do { my $var = $1; $line[1] =~ s/[;\'\"]//g; if ($var =~ /^c_/) { # colors my $v = substr($var, 2); $colors{$v} = $line[1]; if (($colors{$v} =~ /^[0-9a-fA-F]{6}$/) or ($colors{$v} =~ /^[0-9a-fA-F]{12}$/)) { $colors{$v} = '#'.$line[1]; }; #print $var, " ", $colors{$v}, $/; } elsif ($var =~ /^f_/) { # fonts my $v = substr($var, 2); $fonts{$v} = join(" ", @line[1..$#line]); $fonts{$v} =~ s/[;\'\"]//g; #print $var, " ", $fonts{$v}, $/; } else { # meta $meta{$var} = $line[1]; #print $var, " ", $meta{$var}, $/; }; last MODE; }; ($mode eq 'meta') and do { $meta{$line[0]} = $line[1]; last MODE; }; ($mode eq 'colors') and do { $colors{$line[0]} = $line[1]; (($colors{$line[0]} =~ /[0-9a-fA-F]{6}/) or ($colors{$line[0]} =~ /[0-9a-fA-F]{12}/)) and $colors{$line[0]} = '#'.$line[1]; last MODE; }; ($mode eq 'fonts') and do { $fonts{$line[0]} = join(" ", @line[1..$#line]); last MODE; }; }; }; }; ## As widgets are created, push them onto lists for use with the color ## and font configurator. sub manage { my ($widget, $type) = @_; SWITCH: { ($type eq 'label') and do { push @all_labels, $widget; last SWITCH; }; ($type eq 'entry') and do { push @all_entries, $widget; last SWITCH; }; ($type eq 'button') and do { push @all_buttons, $widget; last SWITCH; }; ($type eq 'radio') and do { push @all_radio, $widget; last SWITCH; }; ($type eq 'header') and do { push @all_headers, $widget; last SWITCH; }; ($type eq 'menu') and do { push @all_menus, $widget; last SWITCH; }; ($type eq 'canvas') and do { push @all_canvas, $widget; last SWITCH; }; ($type eq 'progress') and do { push @all_progress, $widget; last SWITCH; }; ($type eq 'labframe') and do { push @all_labframes, $widget; last SWITCH; }; ($type eq 'scale') and do { push @all_scales, $widget; last SWITCH; }; ($type eq 'check') and do { push @all_check, $widget; last SWITCH; }; ($type eq 'slider') and do { push @all_sliders, $widget; last SWITCH; }; ($type eq 'separator') and do { push @all_separators, $widget; last SWITCH; }; warn "unknown widget type: $type\n"; }; }; 1; horae-071~svn536/attic/scripts/check-cpan0000755000175000017500000002010510103452650017347 0ustar segresegre#! /usr/bin/perl -w ###################################################################### ## check-cpan.pl (-h for help) copyright (c) 1998 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## $Id: check-cpan,v 1.8 1999/07/02 00:44:48 bruce Exp $ ###################################################################### ## This script scan the state of the machines perl installation, ## searching for required modules and performing a few other check. ## It will generate a list of modules that must be installed. If the ## user is privileged on a machine which can use CPAN, it goes ahead ## and downloads the modules. ## ## Here is a list of all the check it performs: ## 1. Check for platform and privilege of user ## 2. Perl version number (looking for 5.004 or greater) ## 3. Check to be sure version 3.0 of Text::ParseWords is not ## installed ## 4. Check for each of the modules in %modules (but skip checks ## for Tk modules if the system is MacOS or VMS) ###################################################################### ## Code: use Getopt::Std; use vars qw($opt_h); getopts('h'); use Pod::Text; ($opt_h) && do { $^W=0; pod2text($0, *STDOUT); exit; }; use strict; ## required sort needed ## version order by my %modules = ("Statistics::Descriptive" => ["2.2", 1, "all"], "Chemistry::Elements" => ["97.1102", 2, "all"], "File::Spec" => ["0.6", 3, "all"], "Storable" => ["0.603", 4, "all"], "Data::Dumper" => ["2.08", 5, "all"], ##"DB_File" => ["1.15" ,], ##"MLDBM" => ["2.00" ,], "Tk" => ["400.004", 6, "tkatoms"], "Tk::FileDialog" => ["1.3", 7, "tkatoms"], "Text::English" => ["0.01", 8, "Tk::Pod"], "Tk::Pod" => ["3.15", 9, "tkatoms"], "Math::Spline" => ["0", 10, "Elam Tables"], "Math::Derivative" => ["0", 11, "Elam Tables"], ##"foo::bar" => ["0", 12, "nothing"], ); my %found = (); my @need = (); my ($yes, $no) = ("installed", "not installed"); ## check for who and what is running this script print "$/Perl configuration checker for Atoms 3.0beta9.$/$/"; print "This is a $^O computer"; if (($^O eq 'VMS') or ($^O eq 'os2') or ($^O eq 'MacOS') or ($^O eq 'MSWin32')) { print ".", $/, $/; } else { if ($>) { print " and you are a normal user.$/$/"; } else { print " and you are the privileged user.$/$/"; }; }; ## check perl version number my $required = 5.004; print "Checking perl version number ... found $], require $required ... "; if ($] >= $required) { print "ok", $/, $/; } else { print "not ok$/"; die $/, "Atoms requires perl $required or later. Quitting now.", $/, $/; }; ## check for the evil version 3.0 of Text::ParseWords require Text::ParseWords; if ($Text::ParseWords::VERSION == 3.0) { print "Uh-oh! I found version 3.0 of Text::ParseWords, which is buggy. I will add that to the list of things to install.$/$/"; push @need, "Text::ParseWords"; }; ## check for CPAN modules print "Checking whether the modules required by Atoms can be found on$/", "this computer...$/$/"; my $format = "* %-25s\t%-7s\t\t%s\t %s$/"; printf $format, " module", "found", "require", "needed by"; print "=" x 72, $/; foreach my $mod (sort {$modules{$a}->[1] <=> $modules{$b}->[1]} (keys %modules)) { ## skip Tk modules on systems that don't support it next if ((($^O eq 'MacOS') or ($^O eq 'VMS')) and (($mod =~ /^Tk/) or ($mod =~ /English/))); my $vnum = join("", "\$", $mod, "::VERSION"); $found{$mod} = eval "require $mod;"; $vnum = eval "$vnum" || 0; # the version number in Stats::Descr # v. 2.2 was in the wrong place if (($mod =~ /descriptive/i) and not $vnum) { $vnum = join("", "\$", $mod, "::Sparse::VERSION"); $found{$mod} = eval "require $mod;"; $vnum = eval "$vnum" || 0; }; if ($found{$mod}) { printf $format, $mod, $vnum, $modules{$mod}->[0], $modules{$mod}->[2]; } else { printf $format, $mod, "missing", $modules{$mod}->[0], $modules{$mod}->[2]; }; ((not $found{$mod}) || ($modules{$mod}->[0] > $vnum)) && push @need, $mod; }; (@need) || do { print "$/Looks like you have them all and they are all up to date. Cool!$/$/"; exit; }; use Text::Wrap qw($columns &wrap); $columns=66; print "$/You need to install the following modules$/"; print wrap("\t", "\t", join(", ", @need)), $/; print < && do { print < "; $_ = ; ($_ =~ /^y/i) || exit; require CPAN; # install stuff (lines taken from CPAN pod) for my $mod (@need) { my $obj = CPAN::Shell->expand('Module',$mod); $obj->install; # will this work for Text::ParseWords? } __END__ =head1 NAME check-cpan.pl - check system for CPAN modules required by Atoms =head1 DESCRIPTION This program checks your current perl installation to see which of the CPAN modules required by Atoms are alreay installed. At the very least, this script will tell you which ones you should install and will give you some hints about how to do so. If you are running this script as the privileged user on a system for which the CPAN module works, it will fetch and install the needed modules for you. =head1 AUTHOR Bruce Ravel (http://feff.phys.washington.edu/~ravel/) =cut ## Local Variables: ## mode: cperl ## End: horae-071~svn536/attic/scripts/apt.pl0000755000175000017500000012324310263312010016550 0ustar segresegre#!/usr/bin/perl ###################################################################### ## APT: The ATOMS Periodic Table ## calculate absorption lengths for foils and gases ## calculate f' and f" for the elements ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### my $version = '$Id: apt.pl,v 1.3 2000/04/20 11:58:38 bruce Exp $ '; ###################################################################### ## This is a simple GUI interface to the Xray::Absorption package. ## At the click of a mouse it tells you element names, atomic ## numbers, atomic weights, densities of pure materials, absorption ## energies, and values of f' and f". If supplied with an energy ## value, it can calculate the aborption length of the material at ## that energy. If also supplied with a length, it can calculate the ## attentuation of the pure material at the given energy. ## ## When run, a periodic table is displayed in the upper half of a ## window and, when an element is clicked, the data is displayed in ## the lower half. This is intended to be a handy-dandy little ## beamline tool useful for checking edge energies, absorption of ion ## chambers, and absorption of metal foils. ## ## By default the Elam absorption data resource is used, except for ## the f' and f" calculations which use CL if available and Henke ## otherwise. Of course any of the other resources could be used as ## well. I chose Elam because it has the most exhaustive list of ## edge and line energies and CL because it produces a nice smooth ## function. ###################################################################### ## To do: ## -- add more useful kinds of data ## -- internationalize element names, then program ###################################################################### ## Code: BEGIN { use lib $ENV{IFEFFIT_DIR} . "/share//perl"; }; use warnings; use strict; use File::Spec; use File::Basename; use Tk; ## need to make PerlApp happy.... use Tk::widgets qw(NoteBook DialogBox Checkbutton Entry Label Scrollbar Pod Pod/Text Pod/Tree Menu More ROText LabEntry); use Chemistry::Elements qw(get_name get_Z); use Xray::Absorption; use constant PI => 4 * atan2 1, 1; use constant HBARC => 1973.27053324; use Storable; use Math::Spline; use Math::Derivative; my $install_dir = dirname($INC{'Xray/Absorption.pm'}); # columns: 0 -- 17 rows: 0 -- 8 # [ symbol, row, column, phase] my @elements = (['H', 0, 0, 'g'], ['He', 0, 17, 'g'], ['Li', 1, 0, 'm'], ['Be', 1, 1, 'm'], ['B', 1, 12, 's'], ['C', 1, 13, 'n'], ['N', 1, 14, 'n'], ['O', 1, 15, 'n'], ['F', 1, 16, 'n'], ['Ne', 1, 17, 'g'], ['Na', 2, 0, 'm'], ['Mg', 2, 1, 'm'], ['Al', 2, 12, 'm'], ['Si', 2, 13, 's'], ['P', 2, 14, 'n'], ['S', 2, 15, 'n'], ['Cl', 2, 16, 'n'], ['Ar', 2, 17, 'g'], ['K', 3, 0, 'm'], ['Ca', 3, 1, 'm'], ['Sc', 3, 2, 'm'], ['Ti', 3, 3, 'm'], ['V', 3, 4, 'm'], ['Cr', 3, 5, 'm'], ['Mn', 3, 6, 'm'], ['Fe', 3, 7, 'm'], ['Co', 3, 8, 'm'], ['Ni', 3, 9, 'm'], ['Cu', 3, 10, 'm'], ['Zn', 3, 11, 'm'], ['Ga', 3, 12, 'm'], ['Ge', 3, 13, 's'], ['As', 3, 14, 's'], ['Se', 3, 15, 'n'], ['Br', 3, 16, 'n'], ['Kr', 3, 17, 'g'], ['Rb', 4, 0, 'm'], ['Sr', 4, 1, 'm'], ['Y', 4, 2, 'm'], ['Zr', 4, 3, 'm'], ['Nb', 4, 4, 'm'], ['Mo', 4, 5, 'm'], ['Tc', 4, 6, 'm'], ['Ru', 4, 7, 'm'], ['Rh', 4, 8, 'm'], ['Pd', 4, 9, 'm'], ['Ag', 4, 10, 'm'], ['Cd', 4, 11, 'm'], ['In', 4, 12, 'm'], ['Sn', 4, 13, 'm'], ['Sb', 4, 14, 's'], ['Te', 4, 15, 's'], ['I', 4, 16, 'n'], ['Xe', 4, 17, 'g'], ['Cs', 5, 0, 'm'], ['Ba', 5, 1, 'm'], ['La', 5, 2, 'm'], ['Ce', 7, 4, 'm'], ['Pr', 7, 5, 'm'], ['Nd', 7, 6, 'm'], ['Pm', 7, 7, 'm'], ['Sm', 7, 8, 'm'], ['Eu', 7, 9, 'm'], ['Gd', 7, 10, 'm'], ['Tb', 7, 11, 'm'], ['Dy', 7, 12, 'm'], ['Ho', 7, 13, 'm'], ['Er', 7, 14, 'm'], ['Tm', 7, 15, 'm'], ['Yb', 7, 16, 'm'], ['Lu', 7, 17, 'm'], ['Hf', 5, 3, 'm'], ['Ta', 5, 4, 'm'], ['W', 5, 5, 'm'], ['Re', 5, 6, 'm'], ['Os', 5, 7, 'm'], ['Ir', 5, 8, 'm'], ['Pt', 5, 9, 'm'], ['Au', 5, 10, 'm'], ['Hg', 5, 11, 'm'], ['Tl', 5, 12, 'm'], ['Pb', 5, 13, 'm'], ['Bi', 5, 14, 'm'], ['Po', 5, 15, 'm'], ['At', 5, 16, 's'], ['Rn', 5, 17, 'g'], ['Fr', 6, 0, 'm'], ['Ra', 6, 1, 'm'], ['Ac', 6, 2, 'm'], ['Th', 8, 4, 'm'], ['Pa', 8, 5, 'm'], ['U', 8, 6, 'm'], ['Np', 8, 7, 'm'], ['Pu', 8, 8, 'm'], ['Am', 8, 9, 'm'], ['Cm', 8, 10, 'm'], ['Bk', 8, 11, 'm'], ['Cf', 8, 12, 'm'], ['Es', 8, 13, 'm'], ['Fm', 8, 14, 'm'], ['Md', 8, 15, 'm'], ['No', 8, 16, 'm'], ['Lr', 8, 17, 'm'], ['Rf', 6, 3, 'm'], ['Ha', 6, 4, 'm'], ['Sg', 6, 5, 'm'], ['Bh', 6, 6, 'm'], ['Hs', 6, 7, 'm'], ['Mt', 6, 8, 'm']); ## determine location of languages and foilsrc file from the location ## of Xray::Absorption, the only part of Atoms actually used by this ## program. ## my ($languages, $this_language, @available_languages); ## my $abs_location = $INC{'Xray/Absorption.pm'}; ## my ($abs_name,$atoms_path) = fileparse($abs_location); ## my $libdir = File::Spec->catfile($atoms_path, 'lib'); ## ## my $languagerc = File::Spec->catfile($libdir, 'languages'); ## eval "do '$languagerc'" or die "Language rc file not found$/"; ## ## my $suffix = $$languages{english}; ## my $language_database = File::Spec->catfile($libdir, 'foilsrc.'.$suffix); ## #eval "do '$language_database'" or die "Foils language data file not found$/"; my %apt_language; %apt_language = (title => "The ATOMS Periodic Table", energies => "Energies", wavelengths => "Wavelengths", lanthanides => "Lanthanides:", actinides => "Actinides:", energy => "Energy:", wavelength => "Wavelength:", thickness => "Thickness:", thickness_units => "µm (cm for gases)", Name => "Name", Number => "Number", Weight => "Weight", Density => "Density", 'Absorption Length' => "Absorption Length", Attenuation => "Transmitted fraction", edges_ev => 'Edges (eV)', edges_a => 'Edges (Å)', lines_ev => 'Lines (eV)', lines_a => 'Lines (Å)', clear => 'Clear', help => 'Help', 'exit' => 'Exit', warning_title => 'APT warning!', ok => 'OK', cancel => 'Cancel', low_energy => "Foils is currently set to use energies.$/" . "You have chosen a very low energy. Should I$/" . "try to calculate the absorption length?$/" . "(There might be no data at that energy!)", high_wavelength => "Foils is currently set to use wavelengths.$/" . "You have chosen a very large wavelnegth. Should I$/" . "try to calculate the absorption length?$/" . "(There might be no data at that wavelength!)", "energy_range" => 'Energy Range', 'from' => 'from:', 'to' => 'to:', 'step' => 'step:', 'edge' => 'edge:', 'clear_range' => 'Clear range', 'save_data' => 'Save data', 'no_data' => 'No data for ', ); ## load the absorption and atom data Xray::Absorption -> load("elam"); my $fpfpp_source = grep (/CL/, Xray::Absorption -> available()) ? "CL" : "Henke"; my $display_fpfpp = 0; #($fpfpp_source eq "CL"); my $ev = $Xray::Absorption::Elam::elam_version; my $show_intensities = 1; my $current_units = $apt_language{'energies'}; my $odd_value = 40; # energy/wavelength cutoff my $is_apt = ($0 =~ /apt/); # stand-alone or called by another program? my (@e, @fp, @fpp); my %fpfpp_params = (edge => '', overplot => 0, colors => [qw(red blue darkgreen brown darkviolet deeppink)], plotnumber => 0, current => ''); ## handle command line switches use Getopt::Std; use vars qw($opt_h $opt_v); getopts('vh'); if ($opt_h) { require Pod::Text; $^W=0; Pod::Text::pod2text($0, *STDOUT); exit; }; if ($opt_v) { my $v = (split(' ', $version))[2]; my $d = (split(' ', $version))[3]; my $ev = $Xray::Absorption::Elam::elam_version; print <new(-class=>'horae'); $top -> setPalette(foreground=>'black', background=>'cornsilk3', #'#cdb79e', highlightColor=>'red', font=>'Arial 12 bold'); } else { $top = $::top -> Toplevel; }; $top -> title($apt_language{'title'}); $top -> iconname($apt_language{'title'}); $top -> iconbitmap('@'.File::Spec->catfile($install_dir, "lib", "elephant.xbm")) unless (($^O eq 'MSWin32') or ($^O eq 'cygwin')); $top -> bind('' => \&exit_or_dismiss); $top -> bind('' => \&exit_or_dismiss); $top -> bind('' => \&clear_data); $top -> bind('' => \&swap_units); $top -> bind('' => \&display_help); ## declare some global variables my ($energy, $thickness, %energies, %data, %probs); ## common widget arguments my @label_args = qw(-foreground blue3); my @metal_args = (-foreground => 'seashell', -background => 'darkslategrey', -activeforeground => 'black', -activebackground => 'slategrey', -font => 'Arial 12 bold'); my @semimetal_args = (-foreground => 'seashell', -background => 'khaki4', -activeforeground => 'black', -activebackground => 'khaki3', -font => 'Arial 12 bold'); my @nonmetal_args = (-foreground => 'seashell', -background => 'cadetblue4', -activeforeground => 'black', -activebackground => 'cadetblue3', -font => 'Arial 12 bold'); my @gas_args = (-foreground => 'seashell', -background => 'goldenrod4', -activeforeground => 'black', -activebackground => 'goldenrod3', -font => 'Arial 12 bold'); my @button_font = (-font=>'Arial 12 bold'); my @action_args = qw(-foreground seashell -background firebrick4 -activeforeground seashell -activebackground firebrick3 -width 12 -font); my @answer_args = (-foreground=>'black', -background=>'cornsilk3', (($Tk::VERSION > 804) ? (-disabledforeground=>'black', -disabledbackground=>'cornsilk3',) : ()) ); push @action_args, 'Arial 12 bold'; ## ------------------------------------------------------------------- ## control buttons my @button_args = @action_args; my $box = $top -> Frame(-relief=>'ridge', -borderwidth=>3) -> pack(-fill=>'x', -side=>"bottom"); my $button = $box -> Button(-text=>$apt_language{'clear'}, @button_args, -command=>\&clear_data) -> pack(-padx=>2, -pady=>2, -side=>'left'); $button = $box -> Button(-text=>$apt_language{'help'}, @button_args, -command=>\&display_help) -> pack(-padx=>2, -pady=>2, -side=>'left'); my $units_button = $box -> Button(-text=>$apt_language{'wavelengths'}, @button_args, -command=>\&swap_units) -> pack(-padx=>2, -pady=>2, -side=>'left'); $button = $box -> Button(-text=>$apt_language{'exit'}, @button_args, -command=>\&exit_or_dismiss) -> pack(-padx=>2, -pady=>2, -side=>'right'); ## set up the frame structure within the window my $frame = $top -> Frame(-relief=>'ridge', -borderwidth=>3,) -> pack(-side=>"top"); my $trans = $frame -> Frame() -> grid(-column=>0, -row=>7, -columnspan=>17, -pady=>6); my $label = $trans -> Label(-text=>$apt_language{'lanthanides'}, @label_args) -> grid(-column=>0, -columnspan=>3, -row=>0, -sticky=>'e'); $label = $trans -> Label(-text=>$apt_language{'actinides'}, @label_args) -> grid(-column=>0, -columnspan=>3, -row=>1, -sticky=>'e'); ## ------------------------------------------------------------------- ## set up periodic table my %arg_refs = ('m'=>\@metal_args, 's'=>\@semimetal_args, 'n'=>\@nonmetal_args, 'g'=>\@gas_args); foreach my $e (@elements) { my ($s, $r, $c, $p) = ($e->[0], $e->[1], $e->[2], $e->[3]); @button_args = @{$arg_refs{$p}}; if ($r < 7) { # s p and d atoms my $button = $frame -> Button(-text=>$s, -width=>1, @button_args, @button_font, -command=>[\&get_data, $s]) -> grid(-column=>$c, -row=>$r); } else { # lanthandes and actinides my $button = $trans -> Button(-text=>$s, -width=>1, @button_args, @button_font, -command=>[\&get_data, $s]) -> grid(-column=>$c, -row=>$r-7); }; }; ## energy and thickness entry widgets (place these in the row 0 gap) my $energy_label = $frame -> Label(-text=>$apt_language{'energy'}, @label_args) -> grid(-column=>1, -columnspan=>4, -row=>0, -sticky=>'e'); my $entry = $frame -> Entry(-width=>9, -textvariable=>\$energy) -> grid(-column=>5, -columnspan=>3, -row=>0, -sticky=>'w'); my $units_label = $frame -> Label(-text=>"eV", @label_args) -> grid(-column=>8, -row=>0, -sticky=>'w'); $label = $frame -> Label(-text=>$apt_language{'thickness'}, @label_args) -> grid(-column=>2, -columnspan=>3, -row=>1, -sticky=>'e'); $entry = $frame -> Entry(-width=>9, -textvariable=>\$thickness) -> grid(-column=>5, -columnspan=>3, -row=>1, -sticky=>'w'); $label = $frame -> Label(-text=>$apt_language{'thickness_units'}, @label_args) -> grid(-column=>8, -columnspan=>4, -row=>1, -sticky=>'w'); ## ------------------------------------------------------------------- ## Bottom panel containing the results my %pages; my $notebook; if ($display_fpfpp) { $notebook = $top -> NoteBook(); $notebook->pack(-expand => 'y', -fill => 'both', -side => 'top'); $pages{"Foils"} = $notebook -> add('Foils', -label=>'Foils', -anchor=>'center'); } else { $pages{"Foils"} = $top -> Frame() ->pack(-fill=>'x', -expand=>'yes'); }; ## foils notecard $frame = $pages{'Foils'} -> Frame(-relief=>'flat', -borderwidth=>2,) -> pack( -fill=>'both', -expand=>'yes', -side=>"top"); my @all_entries = (); $label = $frame -> Label(-width=>3) -> grid(-column=>1, -row=>0); my $r = 0; foreach my $l ('Name', 'Number', 'Weight', 'Density', 'Absorption Length', 'Attenuation') { $label = $frame -> Label(-text=>$apt_language{$l}, @label_args) -> grid(-column=>2, -row=>++$r, -sticky=>'w', -padx=>2); $entry = $frame -> Entry(-relief=>'flat', -textvariable=>\$data{$l}, -width=>15, @answer_args) -> grid(-column=>3, -row=>$r, -sticky=>'e', -padx=>2); push @all_entries, $entry; }; $label = $frame -> Label(-text=>'', @label_args) -> grid(-column=>2, -row=>++$r, -sticky=>'w', -padx=>2); ## NoteBook for Edge energies my $edges_label = $frame -> Label(-text=>$apt_language{'edges_ev'}, @label_args) -> grid(-column=>4, -row=>0); my $edges = $frame -> NoteBook(-backpagecolor=>'cornsilk3', -inactivebackground=>'cornsilk3', ) -> grid(-column=>4, -row=>1, -rowspan=>6, -padx=>6); my %edges = ('KL' => [qw(K L1 L2 L3)], 'M' => [qw(M1 M2 M3 M4 M5)], 'N' => [qw(N1 N2 N3 N4 N5 N6 N7)], 'O' => [qw(O1 O2 O3 O4 O5)], 'P' => [qw(P1 P2 P3)]); foreach my $set (qw(KL M N O P)) { my $page = $edges -> add($set, -label=>$set, -anchor=>'center'); $r =0; foreach my $l (@{$edges{$set}}) { $label = $page -> Label(-text=>$l, @label_args) -> grid(-column=>0, -row=>++$r, -sticky=>'w', -padx=>2); $entry = $page -> Entry(-relief=>'flat', -textvariable=>\$energies{$l}, -width=>6, @answer_args) -> grid(-column=>1, -row=>$r, -sticky=>'e', -padx=>2); push @all_entries, $entry; }; }; ## NoteBook for line energies my $lines_label = $frame -> Label(-text=>$apt_language{'lines_ev'}, @label_args) -> grid(-column=>5, -row=>0); my $lines = $frame -> NoteBook(-relief=>'sunken', -backpagecolor=>'cornsilk3', -inactivebackground=>'cornsilk3', ) -> grid(-column=>5, -row=>1, -rowspan=>6, -sticky=>'n'); my %lines = ('Ka' => [qw(Ka1 Ka2 Ka3)], 'Kb' => [qw(Kb1 Kb2 Kb3 Kb4 Kb5)], 'La' => [qw(La1 La2)], 'Lb' => [qw(Lb1 Lb2 Lb3 Lb4 Lb5 Lb6)], 'Lg' => [qw(Lg1 Lg2 Lg3 Lg6)], 'etc' => [qw(Ll Ln Ma Mb Mg Mz)]); foreach my $set (qw(Ka Kb La Lb Lg etc)) { my $page = $lines -> add($set, -label=>$set, -anchor=>'center'); $r =0; foreach my $l (@{$lines{$set}}) { my $text = Xray::Absorption -> get_Siegbahn_full($l) . " (" . Xray::Absorption -> get_IUPAC($l) . ")"; $label = $page -> Label(-text=>$text, @label_args) -> grid(-column=>0, -row=>++$r, -sticky=>'w', -padx=>2); $entry = $page -> Entry(-relief=>'flat', -textvariable=>\$energies{$l}, -width=>6, @answer_args) -> grid(-column=>1, -row=>$r, -sticky=>'e', -padx=>2); push @all_entries, $entry; if ($show_intensities) { $entry = $page -> Entry(-relief=>'flat', -textvariable=>\$probs{$l}, -width=>7, @answer_args) -> grid(-column=>2, -row=>$r, -sticky=>'e', -padx=>2); push @all_entries, $entry; }; }; }; ## need to put flat relief entries in a disabled state. this allows ## the user to cut and paste from them, but not to modify them map {$_ -> configure(-state=>'disabled')} @all_entries; ## fpfpp notecard my $canvas; my %canvas_params; my (@canvas_plot, @canvas_tics, @canvas_labels); my ($energy_from, $energy_to, $energy_step); if ($display_fpfpp) { $pages{"FpFpp"} = $notebook -> add('FpFpp', -label=>'F\' F"', -anchor=>'center'); $notebook -> pageconfigure('FpFpp', -createcmd=>\&make_fpfpp_card); %canvas_params = (from => '', to => '', step => '', width => 500, height => 200, tic_length => 5, left_margin => 50, right_margin => 10, top_margin => 10, bottom_margin => 20, label_index => 0,); }; ## ------------------------------------------------------------------- MainLoop(); ## ------------------------------------------------------------------- ## subroutines for all notecards sub get_data { if (not $display_fpfpp) { &get_foils_data(@_); } elsif ($notebook -> raised() eq "Foils") { &get_foils_data(@_); } elsif ($notebook -> raised() eq "FpFpp") { &get_fpfpp_data(@_); }; }; sub clear_data { if (not $display_fpfpp) { &clear_foils_data; } elsif ($notebook -> raised() eq "Foils") { &clear_foils_data; } elsif ($notebook -> raised() eq "FpFpp") { &clear_fpfpp_data; }; }; sub swap_units { if (not $display_fpfpp) { &swap_foils_units; } elsif ($notebook -> raised() eq "Foils") { &swap_foils_units; } elsif ($notebook -> raised() eq "FpFpp") { my $dialog = $top -> DialogBox(-title=>$apt_language{'apt_warning'}, -buttons=>[$apt_language{'ok'}],); $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, "You cannot currently switch between energy and wavelength$/" . "in the anomalous scattering calculation.") -> pack(-side=>'left'); $dialog -> Show; }; }; sub exit_or_dismiss { if ($is_apt) { exit; } else { $top -> withdraw; }; }; sub display_help { my $file; if (($^O eq 'MSWin32') or ($^O eq 'cygwin')) { $file = File::Spec->catfile($ENV{IFEFFIT_DIR}, "share", "perl", "Xray", "apt.pod"); } else { $file = $0; }; if (-e $file) { $top->Pod(-file=>$file); } else { my $dialog = $top -> DialogBox(-title=>$apt_language{'apt_warning'}, -buttons=>[$apt_language{'ok'}],); $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, "Could not find the APT documentation file. Sorry.") -> pack(-side=>'left'); $dialog -> Show; return; }; }; ## ------------------------------------------------------------------- ## subroutines for Foils sub get_foils_data { my $elem = $_[0]; my $in_resource = Xray::Absorption -> in_resource($elem); map {$probs{$_} = ''} keys(%probs); ## enable writing in the entry widgets map {$_ -> configure(-state=>'normal')} @all_entries; $data{Name} = get_name($elem); $data{Number} = get_Z($elem); my $z = $data{Number}; $data{Weight} = Xray::Absorption -> get_atomic_weight($elem); $data{Weight} = ($data{Weight}) ? $data{Weight} . ' amu' : '' ; my $density = Xray::Absorption -> get_density($elem); $data{Density} = ($density) ? $density . ' gr/cm^3' : '' ; foreach my $e (qw(K L1 L2 L3 M1 M2 M3 M4 M5 N1 N2 N3 N4 N5 N6 N7 O1 O2 O3 O4 O5 P1 P2 P3 Ka1 Ka2 Ka3 Kb1 Kb2 Kb3 Kb4 Kb5 La1 La2 Lb1 Lb2 Lb3 Lb4 Lb5 Lb6 Lg1 Lg2 Lg3 Lg6 Ll Ln Ma Mb Mg Mz )) { $energies{$e} = Xray::Absorption -> get_energy($elem, $e); $energies{$e} ||= ''; unless ($e =~ /^(K|([LMNOP][1-7]))$/) { next unless $energies{$e}; $probs{$e} = sprintf "(%6.4f)", Xray::Absorption -> get_intensity($elem, $e); }; }; if (($z >= 22) and ($z <= 29)) { $energies{M4} = ''; $energies{M5} = ''; }; if ($z <= 17) { $energies{M1} = ''; $energies{M2} = ''; $energies{M3} = ''; }; ($current_units eq "Wavelengths") and map {$energies{$_} = &e2l($energies{$_})} keys(%energies); ##my $is_gas = ($elem =~ /\b(Ar|Br|Cl|F|H|He|Kr|N|Ne|O|Rn|Xe)\b/); my $is_gas = ($elem =~ /\b(Ar|Cl|H|He|Kr|N|Ne|O|Rn|Xe)\b/); $data{'Absorption Length'} = ''; $data{'Attenuation'} = ''; my $bail = 0; if ($energy and $in_resource) { if (($energy < $odd_value) and ($current_units eq "Energies")) { my $dialog = $top -> DialogBox(-title=>$apt_language{'apt_warning'}, -buttons=>[$apt_language{'ok'}, $apt_language{'cancel'},],); $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, $apt_language{low_energy}) -> pack(-side=>'left'); my $answer = $dialog -> Show; ($answer eq $apt_language{'cancel'}) and $bail = 1; } elsif (($energy > $odd_value) and ($current_units eq "Wavelengths")) { my $dialog = $top -> DialogBox(-title=>$apt_language{'apt_warning'}, -buttons=>[$apt_language{'ok'}, $apt_language{'cancel'},],); $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, $apt_language{high_wavelength}) -> pack(-side=>'left'); my $answer = $dialog -> Show; ($answer eq $apt_language{'cancel'}) and $bail = 1; }; unless ($bail) { my $conv = Xray::Absorption -> get_conversion($elem); ($current_units eq "Wavelengths") and $energy = &e2l($energy); my $barns = Xray::Absorption -> cross_section($elem, $energy); ($current_units eq "Wavelengths") and $energy = &e2l($energy); my $factor = ($is_gas) ? 1 : 10000; my $abslen = ($conv and $barns and $density) ? $factor/($barns*$density/$conv) : 0; $data{'Absorption Length'} = ''; if ($abslen) { $data{'Absorption Length'} = sprintf "%8.2f", $abslen; $data{'Absorption Length'} .= ($is_gas) ? ' cm' : ' µm'; $data{'Absorption Length'} =~ s/^\s+//; }; $data{'Attenuation'} = ''; ##print join(" ", $conv, $barns, $density, $thickness, $abslen, $is_gas, $/); if ($thickness and $abslen) { my $factor = $thickness / $abslen; $data{'Attenuation'} = sprintf ("%6.4g", exp(-1 * $factor)); }; }; }; ## and disable writing in the entry widgets once again map {$_ -> configure(-state=>'disabled')} @all_entries; }; ## sub clear_foils_data { ## map {$data{$_} = ''} keys(%data); ## map {$energies{$_} = ''} keys(%energies); ## map {$probs{$_} = ''} keys(%probs); ## map {$_ = ''} ($energy, $thickness); ## $edges->raise('KL'); ## $lines->raise('Ka'); ## ($current_units eq "Wavelengths") and &swap_foils_units; ## }; sub swap_foils_units { if ($display_fpfpp) { return if ($notebook -> raised() eq "FpFpp"); }; $energy = &e2l($energy); map {$energies{$_} = &e2l($energies{$_})} keys(%energies); $units_button -> configure(-text=>$current_units); $current_units = ($current_units eq "Energies") ? "Wavelengths" : "Energies"; if ($current_units eq "Energies") { $energy_label -> configure(-text=>$apt_language{'energy'}); $units_label -> configure(-text=>'eV'); $edges_label -> configure(-text=>$apt_language{'edges_ev'}); $lines_label -> configure(-text=>$apt_language{'lines_ev'}); } else { $energy_label -> configure(-text=>$apt_language{'wavelength'}); $units_label -> configure(-text=>'Å'); $edges_label -> configure(-text=>$apt_language{'edges_a'}); $lines_label -> configure(-text=>$apt_language{'lines_a'}); }; }; sub e2l { ($_[0] and ($_[0] > 0)) or return ""; return 2*PI*HBARC / $_[0]; }; ## ------------------------------------------------------------------- ## subroutines for FpFpp ## set up the notecard -- this is called the first time the card is ## viewed. sub make_fpfpp_card { my $frame = $pages{'FpFpp'} -> Frame(-relief=>'flat', -borderwidth=>2,) -> pack( -fill=>'both', -expand=>'yes', -side=>"top"); my $left = $frame -> Frame(-relief=>'flat', -borderwidth=>2,) -> pack( -fill=>'both', -side=>"left", -padx=>10); my $label = $left -> Label(-text=>$apt_language{energy_range}, @label_args) -> grid(-column=>0, -row=>0, -columnspan=>2, -sticky=>'s'); $label = $left -> Label(-text=>$apt_language{from}, @label_args) -> grid(-column=>0, -row=>1,, -sticky=>'e'); $label = $left -> Label(-text=>$apt_language{to}, @label_args) -> grid(-column=>0, -row=>2,, -sticky=>'e'); $label = $left -> Label(-text=>$apt_language{step}, @label_args) -> grid(-column=>0, -row=>3,, -sticky=>'e'); my $entry = $left -> Entry(-width=>9, -textvariable=>\$canvas_params{from}) -> grid(-column=>1, -row=>1, -sticky=>'w'); $entry = $left -> Entry(-width=>9, -textvariable=>\$canvas_params{to}) -> grid(-column=>1, -row=>2, -sticky=>'w'); $entry = $left -> Entry(-width=>9, -textvariable=>\$canvas_params{step}) -> grid(-column=>1, -row=>3, -sticky=>'w'); $label = $left -> Label(-text=>$apt_language{edge}, @label_args) -> grid(-column=>0, -row=>4, -sticky=>'e'); my $edge_button = $left -> Optionmenu(-textvariable => \$fpfpp_params{edge}, @label_args, -width=>3, -relief=>'groove') -> grid(-column=>1, -row=>4, -sticky=>'w'); foreach my $e ("", qw/K L3 L2 L1/) { $edge_button -> command(-label => $e, @label_args, -command=>sub{$fpfpp_params{edge}=$e;}); }; @button_args = @action_args; ## $button = $left -> ## Checkbutton(-selectcolor => 'firebrick4', ## -text => 'Overplot?', @label_args, ## -variable => \$fpfpp_params{overplot}, ) ## -> grid(-column=>0, -row=>5, -columnspan=>2, -sticky=>'w'); $button = $left -> Button(-text=>$apt_language{clear_range}, @button_args, -command=> sub{($canvas_params{from},$canvas_params{to},$fpfpp_params{edge}) = ('','','')}) -> grid(-column=>0, -row=>6, -columnspan=>2, -sticky=>'w'); $button = $left -> Button(-text=>$apt_language{save_data}, @button_args, -command=>[\&save_fpfpp_data, \@e, \@fp, \@fpp]) -> grid(-column=>0, -row=>7, -columnspan=>2, -sticky=>'w'); $canvas = $frame -> Canvas(-width=>$canvas_params{width}, -height=>$canvas_params{height}, -background=>'#fff5ee') -> pack(-side=>'right', -padx=>5); $canvas -> createLine($canvas_params{left_margin}, $canvas_params{right_margin}, $canvas_params{left_margin}, $canvas_params{height}-$canvas_params{bottom_margin}); $canvas -> createLine($canvas_params{left_margin}, $canvas_params{height}-$canvas_params{bottom_margin}, $canvas_params{width}-$canvas_params{right_margin}, $canvas_params{height}-$canvas_params{bottom_margin}); foreach my $i (0.25, 0.5, 0.75, 1) { push @canvas_tics, make_tic($canvas, 'x', $i, $canvas_params{tic_length}); push @canvas_tics, make_tic($canvas, 'y', $i, $canvas_params{tic_length}); }; }; ## convert fractional values to canvas coordinates. by fractional I ## mean the distance of the coordinate from the top or left divided by ## the range of that axis. sub function2canvas { my ($x, $y) = @_; my $ny = $canvas_params{height} - $canvas_params{bottom_margin} - $canvas_params{top_margin}; my $nx = $canvas_params{width} - $canvas_params{left_margin} - $canvas_params{right_margin}; $x = (1-$x)*$nx + $canvas_params{left_margin}; $y = $y*$ny + $canvas_params{top_margin}; return (sprintf("%d", $x), sprintf("%d", $y)); }; ## draw a tic at the specified fractional coordinate on the specified ## axis sub make_tic { my ($canvas, $axis, $value) = @_; my $size = 5; my ($x1, $y1, $x2, $y2); if ($axis eq 'x') { $value = (1-$value)*$canvas_params{width} + $value*$canvas_params{left_margin}; $x1 = int($value); $y1 = $canvas_params{height}-$canvas_params{bottom_margin}; $x2 = int($value); $y2 = $canvas_params{height}-$canvas_params{bottom_margin}-$size; } else { my $ny = $canvas_params{height} - $canvas_params{bottom_margin} - $canvas_params{top_margin}; $value *= $ny; #$value = $ny-int($value); $x1 = $canvas_params{left_margin}; $y1 = $value+$canvas_params{right_margin}; $x2 = $canvas_params{left_margin}+$size; $y2 = $value+$canvas_params{right_margin}; }; return $canvas -> createLine($x1, $y1, $x2, $y2); } ## read the bounds of the energy grid and fetch f' and f" sub get_fpfpp_data { my $elem = $_[0]; unless (Xray::Absorption -> in_resource($elem)) { $canvas -> delete($canvas_labels[$fpfpp_params{label_index}]); push @canvas_labels, $canvas -> createText(&function2canvas(0.95,0.05), -anchor=>'w', -text=>$apt_language{no_data}.$elem); $fpfpp_params{label_index} = $#canvas_labels; return; }; $fpfpp_params{current} = $elem; Xray::Absorption -> load($fpfpp_source); $fpfpp_params{plotnumber} = ($fpfpp_params{overplot}) ? $fpfpp_params{plotnumber}+1 : 0; ($fpfpp_params{overplot}) or do { map { $canvas -> delete($_) } @canvas_plot; map { $canvas -> delete($_) } @canvas_tics; map { $canvas -> delete($_) } @canvas_labels; unless ($canvas_params{from}) { my $edge = $fpfpp_params{edge} || "K"; (&get_Z($elem) > 57) and $edge = $fpfpp_params{edge} || "L3"; $fpfpp_params{edge} = $edge; my $enot = Xray::Absorption -> get_energy($elem, $edge); $canvas_params{from} = $enot - 100; }; $canvas_params{to} ||= $canvas_params{from} + 200; $canvas_params{step} ||= 2; ($canvas_params{from} > $canvas_params{to}) and ($canvas_params{from}, $canvas_params{to}) = ($canvas_params{to}, $canvas_params{from}); }; my $this_energy = $canvas_params{from}; my ($fp_min, $fpp_max) = (10000, -10000); (@e, @fp, @fpp) = ((), (), ()); while ($this_energy < $canvas_params{to}) { my ($this_fp, $this_fpp) = (Xray::Absorption -> cross_section($elem, $this_energy, "f1"), Xray::Absorption -> cross_section($elem, $this_energy, "f2")); #print join (" ", $this_fp, $this_fpp, $/); ($this_fp < $fp_min) and $fp_min = $this_fp; ($this_fpp > $fpp_max) and $fpp_max = $this_fpp; push @e, $this_energy; push @fp, $this_fp; push @fpp, $this_fpp; $this_energy += $canvas_params{step}; }; my $espan = $canvas_params{to} - $canvas_params{from}; my $yspan = $fpp_max - $fp_min; #print join(" ", $fpp_max, $fp_min, $yspan, $/); my (@fp_plot, @fpp_plot, @xzero); foreach my $i (0..$#e) { push @xzero, &function2canvas(($canvas_params{to}-$e[$i])/$espan, $fpp_max/$yspan); push @fp_plot, &function2canvas(($canvas_params{to}-$e[$i])/$espan, ($fpp_max-$fp[$i])/$yspan); push @fpp_plot, &function2canvas(($canvas_params{to}-$e[$i])/$espan, ($fpp_max-$fpp[$i])/$yspan); }; ## draw the functions and the yzeroaxis push @canvas_plot, $canvas -> createLine(@fp_plot, -fill=>$fpfpp_params{colors}[$fpfpp_params{plotnumber}]); push @canvas_plot, $canvas -> createLine(@fpp_plot, -fill=>$fpfpp_params{colors}[$fpfpp_params{plotnumber}]); ($fpfpp_params{overplot}) or do { push @canvas_plot, $canvas -> createLine(@xzero); ## draw the element label push @canvas_labels, $canvas -> createText(&function2canvas(0.95,0.05), -anchor=>'w', -text=>$fpfpp_params{current}); $fpfpp_params{label_index} = $#canvas_labels; ## draw and label the x-tics &draw_and_label_tic($canvas, 'x', 10*int(($canvas_params{to}-0.1*$espan)/10), ($canvas_params{to}- 10*int(($canvas_params{to}-0.1*$espan)/10))/$espan); &draw_and_label_tic($canvas, 'x', 10*int(($canvas_params{to}-0.5*$espan)/10), ($canvas_params{to}- 10*int(($canvas_params{to}-0.5*$espan)/10))/$espan); &draw_and_label_tic($canvas, 'x', 10*int(($canvas_params{to}-0.9*$espan)/10), ($canvas_params{to}- 10*int(($canvas_params{to}-0.9*$espan)/10))/$espan); ## draw and label the y-tics &draw_and_label_tic($canvas, 'y', 0, $fpp_max/$yspan); &draw_and_label_tic($canvas, 'y', int($fpp_max), ($fpp_max-int($fpp_max))/$yspan); &draw_and_label_tic($canvas, 'y', int($fp_min/3), ($fpp_max-int($fp_min/3))/$yspan); &draw_and_label_tic($canvas, 'y', 2*int($fp_min/3), ($fpp_max-2*int($fp_min/3))/$yspan); &draw_and_label_tic($canvas, 'y', 3*int($fp_min/3), ($fpp_max-3*int($fp_min/3))/$yspan); }; Xray::Absorption -> load("Elam"); }; ## 1. reference to canvas object, 2. 'x' or 'y', 3. text of label, ## 4. fractional position sub draw_and_label_tic { my ($canvas, $axis, $label, $position) = @_; my ($anchor, $other) = ('center', $canvas_params{height} - 5); ($axis eq 'y') and ($anchor, $other) = ('e', $canvas_params{left_margin} - 3); ($label) and push @canvas_tics, make_tic($canvas, $axis, $position, $canvas_params{tic_length}); if ($axis eq 'y') { push @canvas_labels, $canvas -> createText($other, (&function2canvas(0, $position))[1], -anchor=>$anchor, -text=>$label); } else { push @canvas_labels, $canvas -> createText((&function2canvas($position, 0))[0], $other, -anchor=>$anchor, -text=>$label); }; }; sub clear_fpfpp_data { map { $canvas -> delete($_) } @canvas_plot; map { $canvas -> delete($_) } @canvas_tics; map { $canvas -> delete($_) } @canvas_labels; foreach my $i (0.25, 0.5, 0.75, 1) { push @canvas_tics, make_tic($canvas, 'x', $i, $canvas_params{tic_length}); push @canvas_tics, make_tic($canvas, 'y', $i, $canvas_params{tic_length}); }; map {$_ = ''} ($canvas_params{from}, $canvas_params{to}, $canvas_params{step}); $fpfpp_params{edge} = ''; }; sub save_fpfpp_data { my ($e, $fp, $fpp) = @_; return unless (@$e and @$fp and @$fpp); require Cwd; my $types = [['Data files', '.dat'], ['All Files', '*'],]; my $file = $top -> getSaveFile(-defaultextension=>'dat', -filetypes=>$types, -initialdir=>Cwd::cwd(), -initialfile=> "fpfpp_".$fpfpp_params{current}.".dat", -title => 'APT: File Dialog'); return 0 unless $file; open OUT, ">".$file or die $!; print OUT "# Cromer-Liberman calculation for $fpfpp_params{current}$/"; print OUT "# ------------------------------------------------$/"; print OUT "# energy f' f\"$/"; map { printf OUT " %.2f %9.4f %8.4f$/", $$e[$_], $$fp[$_], $$fpp[$_] } (0..$#{$e}); close OUT; }; 1; ###################################################################### ## End of main program atoms =head1 NAME APT - The ATOMS Periodic Table =head1 SYNOPSIS Simple graphical interface to the Xray::Absorption package apt [-v] [-h] =head1 DESCRIPTION This is a simple graphical interface to the x-ray absorption data for the elements contained in the Xray::Absorption package. When run, a window appears displaying a colorful periodic table of the elements. Clicking on an element causes data about that element to be displayed in the bottom half of the window. All energies in this program are in eV. All wavelengths are in Angstroms. All distances are in microns or centimeters as described above. The buttons labeled C, C, and C do exactly what their labels suggest, although the C button only clears the currently displayed notecard. These have keyboard shortcuts of C, C, and C respectively. C is the keyboard shortcut for toggling between energy and wavelength units. If this program is invoked with a C<-v> switch, version information is displayed to standard output and the program quits. If C<-h> is given, this help document is displayed to standard output and the program quits. =head1 THE ENERGIES AND ABSORPTION LENGTHS PROGRAM This notecard is used to display edge and line energies of the elements and to make simple calculations of absorption legth and attenuation. When you click on an element in the periodic table, these data about that element are displayed in the notecard. If an energy in eV is specified, then the absorption length of the selected element at the specified energy will also be displayed. If the selected element is a gas, the absorption length is given in centimeters, otherwise it is given in microns. If a length is also specified in the box marks "thickness", then an attenuation factor will be given for a pure sample of that length and at the specified energy. For example, if you enter 8000 eV as the energy, and "10" as the thickness then select nickel, the attenuation will be 0.64. This means that a 10 micron nickel foil absorbs 36% of the incident beam. Again, centimeters are assumed for gases. With the thickness set to 10, selecting nitrogen gives an attenuation of 0.91 at that energy. This means that a 10 centimeter ionization chamber filled with nitrogen will absorb about 9% of the beam. Not all of the data is available for all the elements. When data is missing, the corresponding space will be left blank. For transuranic elements, only the name and atomic number are displayed. All data used in this program comes from the Elam data resource (see L and L). Of all the available xray absorption data resources, the Elam resource has by far the most complete collection of edge and line energies. The edge and line energies are organized into notecards. Click on the tabs of the notecards to see the different pages. The Siegbahn and IUPAC symbols for the fluorescence lines are displayed, along with the line energy and the relative intensity of the line. The relative intensity is normlized such that the sum of intensities from lines originating in the same core state sum to 1. The weight displayed is the isotope-averaged atomic weight. The density is for the most common pure from of the element. The density displayed for carbon is the density of graphite. (Diamond has a specific gravity of about 3.1.) The densities of fluorine, and bromine are their liquid phase densities. The third button from the left at the bottom of the screen is used to change the units displayed in the program between eV for energy and Ansgtroms for wavelength. Clicking this button will toggle all parts of the program between these two units. Please note that the entry box labeled C (or C) also toggles between the two units. When you have the program set to use wavelength, you must enter wavelength values in that box. If you enter a value that seems too small for energy units or too large for wavelength units, the program will pop open a confirmation dialog. =head1 THE ANOMALOUS SCATTERING PROGRAM This notecard contains a simple interface to tables of anomalous scattering factors. Simply fill in an energy range and a value for the energy step and click on an element, and the f prime and double prime functions will be displayed in the canvas on the right. Alternatively, you can select an absorption edge and click on an element, and the anomalous scattering factors will be display 100 volts above and below that edge. You can even simply click on an element. If the element is lighter than cerium, the scattering factors around the K edge will be shown, other wise the scattering factors around the L3 edge are shown. Below the widgets allowing you to specify the energy grid and the edge are two buttons. The one labeled C allows you to save the most recent calculation to a file. By default the filename is C, where XX is the symbol of the element for which the anomalous scattering was calculated. You can change the name of the output file in the file dialog. The C button is a bit more complicated. Because it is often useful to calculate the anomalous scattering factors of one element near the absorption edge of another element, the energy range is not cleared when you press on a new element button. Instead, the energy range used for the prior calculation is used for the new calculation. If, for example, you want the calculation made around an edge of the new element, you should hit the C button or the C button at the bottom of the page. The button which converts between wavelengths and energies currently does nothing when the anomalous scattering notecard is displayed. While you certainly may specify very broad energy ranges, for example to see K and L edges for an element, do remember that perl is an interpreted language and that such a request will be rather time consuming even on a speedy computer. =head1 TO DO =over 4 =item * More kinds of useful data about the elements =back =head1 ACKNOWLEDGMENTS Thanks to Stephane Grenier and Matt Newville for their helpful sugestions and beta testing. =head1 AUTHOR Bruce Ravel, bruce@phys.washington.edu http://feff.phys.washington.edu/~ravel copyright (c) 1999 Bruce Ravel =cut horae-071~svn536/attic/scripts/horae_update0000755000175000017500000004740210360314351020024 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## horae_update: network updater for Athena, Artemis, and Hephaestus ## ## horae_update is copyright (c) 2004-2005 Bruce Ravel ## ravel _A_T_ phys.washington.edu ## http://cars.uchicago.edu/~ravel/ ## ## The latest versions of Athena, Artemis, and horae_update ## can always be found at ## http://cars.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Argonne National Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ## ## This script is for unix systems (including Mac OSX). This is not ## the way to update the horae package on Windoze machine. ## ###################################################################### ##use strict; use Getopt::Long; use XML::Simple; my ($force, $file, $proxy, $timeout, $mirror, $auto, $prefix) = (0,0,"",30,"",0,""); &GetOptions(help => \&usage, h => \&usage, force => \$force, auto => \$auto, "file=s" => \$file, "proxy=s" => \$proxy, "mirror=s" => \$mirror, "prefix=s" => \$prefix, ); ($force = 1) if (-e $file); sub usage { print <] [--timeout=] [--mirror=] [--file=] [--help] [-h] option effect ----------------------------------- --help, -h print usage message and exit --proxy specify a proxy server --timeout specify a timeout in seconds (default=30) --mirror SourceForge mirror known to carry the tarball --file specify previously downloaded tarball --force download and install, igoring comparison of version numbers on the server and the local machine --auto loop through available mirrors to find a download, this is useful for cron jobs --prefix specify an installation location The only good way to know which mirror might be carrying the tarball is to run this script once or to check on the SourceForge web site. Do "perldoc horae_update" for more information EOH ; exit; }; ## need to see what version of the tarball is already installed, ## taking care with the cases of it not being installed and of a ## version prior to 020 being installed my $already_installed = eval "require Ifeffit::Tools;"; my $installed_version = 0; if ($already_installed) { no warnings; import Ifeffit::Tools; $installed_version = $Ifeffit::Tools::VERSION; ($installed_version = 0) if ($installed_version =~ /^\s*$/); if ($installed_version =~ /(.+)(\d)rc(\d+)/) { ## if the installed version is 034rc1, this is translated to ## 033.1. that way it will get installed if 033 in on the ## machine, but not if 034 is on. $installed_version = $1 . $2-1 . "." . $3; }; }; ## write progress to a log file $| = 1; open STDOUT, "| tee horae_update.log"; ## set the sourceforge mirror #$mirror ||= 'aleron'; #$mirror = lc($mirror); # my %location = (aleron => "Reston, VA, USA", # belnet => "Brussels, Belgium", # umn => "Minneapolis, MN, USA", # unc => "Chapel Hill, NC, USA", # heanet => "Dublin, Ireland", # ovh => "Paris, France", # puzzle => "Bern, Switzerland", # optusnet => "Sydney, Australia", # voxel => "New York, New York, USA", # ); # my $location_regex = join("|",keys(%location)); # ($mirror = 'aleron') unless ($mirror =~ /^($location_regex)$/); print STDOUT " = Horae Updater (using LWP::UserAgent) version 0.11\n"; print STDOUT " = Attempting SourceForge mirror $mirror\n" if ($mirror); print STDOUT " = Using proxy server $proxy\n" if $proxy; print STDOUT " = Timeout = $timeout seconds\n"; ## We are going to need LWP. Check to see if it is there, if it is ## not and root is running this script, fetch LWP from CPAN. unless (defined (eval "require LWP::UserAgent;")) { if ( $> ) { print STDOUT <; exit unless ($yn =~ /^y/i); require CPAN; CPAN::Shell->install("LWP"); }; unless (defined (eval "require LWP::UserAgent;")) { die " = Apparently attempting to fetch LWP from CPAN didn't work. I give up!\n"; }; }; ## since we have successfully imported LWP, set up the user agent for ## use in this transfer, set the prozy and timeout import LWP::UserAgent; my $ua = LWP::UserAgent->new; ## what about the HTTP_PROXY or CGI_HTTP_PROXY environment variables...? $ua->proxy('http', $proxy) if $proxy; $ua->timeout($timeout); ## set some variables about where to find the horae tarball on the web my %horae = (site => "feff.phys.washington.edu", # deprecated path => "software/exafs/packages", # deprecated dir => 'http://sourceforge.net/export/rss2_projfiles.php?group_id=80919', latest => 0, ); ## fetch a directory listing from the main SF site print STDOUT " = Attempting to fetch a release listing from\n = $horae{dir}\n"; my $content; my $rss; # hash_ref holding contents of RSS file from SF my $response = $ua->get($horae{dir}); if ($response->is_success) { $content = $response->content; $rss = XMLin($content); # slurp RSS file into hash } else { print STDOUT $response -> message; die "could not fetch $horae{dir} from server\n"; }; ## compare the SF version with the version on this computer $horae{latest} = $1 if ($rss->{channel}->{item}->[0]->{title} =~ /(horae-\d+)/); die " *** Yikes! Apparently no horae tarballs were found at SourceForge!\n" unless $horae{latest}; my $version = (split(/-/, $horae{latest}))[1]; unless ($force) { unless ($version > $installed_version) { warn "\n** Well, the current version on the server is $horae{latest} and you\n"; warn " appear to be running horae-$Ifeffit::Tools::VERSION.\n"; die " exiting...\n"; }; }; ## dispatch a note about the up/downgrade to come print STDOUT "\n* Found the latest version as $horae{latest}\n"; if ($version > $installed_version) { print STDOUT " Upgrading from version horae-$Ifeffit::Tools::VERSION\n\n"; } else { print STDOUT " Downgrading from version horae-$Ifeffit::Tools::VERSION\n\n"; }; ## the --force option should override using the file found in the CWD ## (see if/elsif block just below) if ($force and $file){ print STDOUT "* Forcing installation of $file, as requested\n\n"; } elsif ($force) { unlink "$horae{latest}.tar.gz" if (-e "$horae{latest}.tar.gz"); print STDOUT "* Forcing installation of $horae{latest}.tar.gz from the server, as requested\n\n"; }; my $used_preexisting = 0; my $found_tarbell = 1; if ($file and (-e $file) and (-s $file)) { print STDOUT "* using tarball $file as requested\n"; $horae{latest} = $1 if ($file =~ /(.+)\.tar\.gz/); $used_preexisting = 1; } elsif ((-e "$horae{latest}.tar.gz") and (-s "$horae{latest}.tar.gz")) { print STDOUT "* It seems you have already downloaded the tarball. I'll use the\n"; print STDOUT " one that's already here\n"; $used_preexisting = 1; } elsif (not $mirror) { $found_tarball = 0; } else { ## unlink any previous attempt to download this file, unless explicitly using the existing version unlink "$horae{latest}.tar.gz"; my $success = fetch($mirror, $horae{latest}); if ($success) { open ISHTML, "$horae{latest}.tar.gz"; my $this = ; ($found_tarball = 0) if ($this =~ /html/i); close ISHTML; unlink "$horae{latest}.tar.gz"; } }; if (not $found_tarball) { ## if the selected server responds but does not have the tarball, then ## SF responds with a web page asking the user to choose a different ## mirror. I have to scrape this web page to get a selection of ## available mirrors. The --auto flag will loop through these until ## it finds the tarball, otherwise a menu is presented to the user. $ua -> mirror("http://prdownloads.sourceforge.net/ifeffit/$horae{latest}.tar.gz?download", "...horae.sites"); my @sites = (); my $choices = ""; my $i = 0; open F, "...horae.sites"; my $mirrors = 0; while () { ($mirrors = 1) if (/Download Mirrors/); ($mirrors = 2) if (/Select Preferred Mirror/); last if ($mirrors == 2); next if ($mirrors == 0); next unless (/; $city = substr($city, 6, -6); $city =~ s/^\s+//; my $continent = ; $continent = substr($continent, 6, -6); my $name = ; ($name = $1) if ($name =~ /use_mirror=(.+)\"/); my $url = $name . ".dl.sourceforge.net/sourceforge/ifeffit/"; push @sites, [$city, $continent, $name, $url]; $choices .= sprintf "%2d %-27s %-15s (%s)\n", $i, $city, $continent, $name; }; close F; unlink ("...horae.sites"); die "\n\nCould not find any SourceForge servers with the latest tarball.\nYou might want to try manually downloading from SourceForge.\n" unless @sites; my $choice = 0; if ($auto) { foreach my $s (@sites) { print "* Trying to fetch from $s->[2] in $s->[0]\n"; my $success = fetch($s->[2], $horae{latest}); last if $success; }; die "Could not download the tarball on any server\n" unless (-e "$horae{latest}.tar.gz"); } else { while (($choice < 1) or ($choice > $i)) { print "\n\nThe horae tarball has not yet been found.\n\n"; print "Please choose from one of the following servers: (1 - $i or q to quit)\n\n"; print $choices; print "Your choice> "; $choice = ; exit if (lc($choice) =~ /^\s*[eqx]/); ($choice = 0) unless ($choice =~ /\d+/); }; my $cc = $choice -1; print "\nYou chose $sites[$cc]->[0]\n"; my $success = fetch($sites[$cc]->[2], $horae{latest}); }; }; if ($used_preexisting) { print STDOUT "** Extracting package files from $horae{latest}.tar.gz\n\n"; my $unpack = system "gzip -dc $horae{latest}.tar.gz | tar xf -"; ## test return value of that system call if ($unpack) { warn "** Uh oh! There was trouble unpacking the pre-existing tarball.\n"; die " exiting...\n"; }; }; die " AARGH! Could not find a copy of the tarball at any SourceForge server!\n" unless ((-e "$horae{latest}.tar.gz") or $used_preexisting); ## the package has been downloaded and unpacked at this point, so cd ## to the directory and build the package print STDOUT "\n* Changing directory to $horae{latest}\n\n"; chdir $horae{latest}; print STDOUT "* Beginning build incantation \"perl Makefile.PL; make; make install\"\n"; print STDOUT "** (perl Makefile.PL)\n"; if ($prefix) { @ARGV = ("--prefix=$prefix"); print STDOUT " ** installing to prefix=$prefix\n"; }; do "Makefile.PL"; print STDOUT "** (make)\n"; system "make"; if ( $> ) { print STDOUT <mirror("$url", "$horae.tar.gz"); if ($response->is_success) { print STDOUT "\n** Wrote file $horae.tar.gz\n"; ## unzip and untar the tarball print STDOUT "** Extracting package files from $horae.tar.gz\n"; my $unpack = system "gzip -dc $horae.tar.gz | tar xf -"; ## test return value of that system call if ($unpack) { print STDOUT "** Uh oh! That's not a tarball!\n"; return 0; }; return 1; } else { print STDOUT "** ", $response -> message, $/; print STDOUT "** Could not fetch $horae.tar.gz from $site\n"; return 0; }; }; __END__ =head1 NAME HORAE_UPDATE - A network updater for Athena, Artemis, and Hephaestus =head1 SYNOPSIS horae_update [--force] [--proxy=] [--timeout=] [--mirror=] [--auto] [--file=] [--prefix=] [--help] [-h] The horae_update script is used to check a web repository for the latest version of the horae package and download that package if it is more recent than what is installed on the local machine. This script can be run by hand from the command line or as a periodic, scheduled process (such as a cron job). The script gets the listing of horae package releases from SourceForge and scrapes that web page for the most recent release. If the local machine needs to be updated, a SourceForge mirror will be contacted for downloading the package. Once downloaded, this script will upack the package and install it using the standard procedures for installing perl packages. The full installation requires that the script is run as root. If run as a normal user, the package will be downloaded, upacked, and built, but not installed. The script uses the LWP package, which is the set of Perl modules for doing network programming. If they are not found on the local machine, the CPAN module will be run in an attempt to download and install LWP. That requires running the script as root. This is horae_update version 0.11. =head1 COMMAND LINE OPTIONS =over 4 =item --help, -h Write a note about the command line switches to the screen and quit. =item --force This causes the script to ignore the comparison between the currently installed version and the version on SourceForge. With this switch, the most recent version on SourceForge will be downloaded and installed regardless of the version on the local machine. =item --proxy= If the local machine must connect to a proxy, use this command line argument to specify the proxy server. The argument should be the URL of the proxy server. =item --timeout= Set the timeout for the user agent. The default is 30 seconds. After this time, the agent will give up on the current SourceForge server and try the next one in the list. If you make this too short, it is possible that no server will work. If you make it too long, you may get bored waiting for the updater to finish. You may consider setting this longer than 30 seconds if you are in a continent without a SourceForge server. =item --mirror= Specify a SourceForge server known to carry the tarball. This flag can be used to avoid the interactive step of choosing the mirror from the list of available mirrors. If the tarball is not carried by that server, the interactive step will happen. See the C<--auto> flag for another way of avoiding the interactive step. =item --auto If the tarball is not found at the selected mirror, SourceForge returns a web page asking for a selection from a list of mirrors that do have the tarball. The default behavior of the script is to present a menu asking you to choose from the available servers. If horae_update is run with the --auto flag, it will loop through the available servers until the tarball is found. The advantage of the --auto flag is that is makes horae_update suitable for a cron job. The disadvantage is that it may try to grab the tarball from someplace very distant. If you run the updater by hand, I recommend you not use this flag. If you run it as a cron job, you B use this flag. =item --file= If you have downloaded the latest package by some other means, you can specify it with this argument. In that case, the downloading is skipped and this file is unpacked, built, and installed. =item --prefix= If you want the horae package installed to a particular location, use this command line argument. It's value is passed along to Makefile.PL, which will use this as the installation location and write out short scripts for inclusion in your login scrips. =back =head1 TO DO =over 4 =item 1 Use Archive::Tar rather than a system call for unpacking the tarball. Note that A::T has been installed if the CPAN has been installed. =back =head1 RELEASE HISTORY 0.11 (11 December 2005) Using RSS file from SF to determine current version number. Modified interaction with mirrors. Tweak screen scraper for determining mirrors carrying tarball. 0.10 (14 September 2005) Added a --prefix flag that gets passed along to Makefile.PL 0.9 (25 April, 2005) Added a screen scraper to present a menu of available mirrors if the default does nothave the tarball. Added the --auto flag. 0.8 (13 October 2004) Fixed a print-related bug that prevented the script from doing the "make install" step. Removed the --devel switch. 0.7 (3 August, 2004) Update to include new SF servers. Cycle through SF servers looking for one that answers. Added a configurable timeout. Added the --devel switch. 0.6 (25 May, 2004) Switch to LWP::UserAgent and add --proxy argument, use SourceForge rather than Univ. of Washington for downloads, add --mirror argument, wrote a pod 0.5 (12 April, 2004) Handle installed versions with rc in their version numbers 0.4 (11 December, 2003) Changed some language and added markup so that the log can be read efficiently using outline-mode in emacs 0.3 (6 May, 2003) Compare version numbers on local host and on server, also check to see if a tarball is already in CWD, allow several options (--help, --force, and --file) using Getopt::Long, test return value of system call to unpack archive 0.2 (31 January, 2003) Use getstore function and check HTTP status, improved regex for distinguishing a tarball from any other file with the string "horae" in it 0.1 (28 January, 2003) Initial release =head1 AUTHOR Bruce Ravel, bravel_REMOVE_THIS_@anl.gov L copyright (c) 2004-2005 Bruce Ravel =cut horae-071~svn536/attic/scripts/testinp.pl0000755000175000017500000001155510124370636017472 0ustar segresegre#!/usr/bin/perl -w use strict; use Xray::Xtal; use Ifeffit; use Archive::Zip qw( :ERROR_CODES :CONSTANTS ); my $elem_regex = '([bcfhiknopsuvwy]|a[cglmrstu]|b[aehikr]|c[adeflmorsu]|dy|e[rsu]|f[emr]|g[ade]|h[aefgos]|i[nr]|kr|l[airu]|m[dgnot]|n[abdeiop]|os|p[abdmortu]|r[abefhnu]|s[bcegimnr]|t[abcehilm]|xe|yb|z[nr])'; my $num_regex = '-?(\d+\.?\d*|\.\d+)'; ## if the display is messed up, comment the next line and uncomment ## the following line my ($red, $green, $reset) = ("", "", ""); ## my ($red, $green, $reset) = ("", "", ""); print "usage: testinp \n" unless @ARGV; foreach my $a (@ARGV) { ## now test if this is an athena project file my $is_proj = test_athena($a); my $passfail = ($is_proj) ? $green.'athena '.$reset : $red.'not athena'.$reset; printf "%s\n\t%s is_project=%s\n", $a, $passfail, $is_proj; ## now test if this is an athena project file my ($is_zipfile, $horae) = test_artemis($a); $passfail = ($is_zipfile and $horae) ? $green.'artemis '.$reset : $red.'not artemis'.$reset; printf "\t%s is_zipfile=%s horae=%s\n", $passfail, $is_zipfile, $horae; ## test if this is a atoms.inp file my ($space_test, $atoms_test) = test_atoms($a); $passfail = ($atoms_test && $space_test) ? $green.'atoms '.$reset : $red.'not atoms'.$reset; printf "\t%s atoms_test=%d space_test=%s\n", $passfail, $atoms_test, $space_test; ## now test if this is a feff.inp file my ($abs_test, $scat_test) = test_feff($a); $passfail = ($abs_test && $scat_test) ? $green.'feff '.$reset : $red.'not feff'.$reset; printf "\t%s abs_test =%s\n\t scat_test=%s\n", $passfail, $abs_test, $scat_test; ## now test if this is a data file my $col_string = ($is_zipfile) ? " " : test_data($a); $passfail = ($col_string =~ /^(\s*|--undefined--)$/) ? $red.'not data'.$reset : $green.'data '.$reset ; printf "\t%s col_string=%s\n", $passfail, $col_string; } ## an atoms.inp file is identified by having a valid space group ## symbol and by having an atoms list with at least one valid line of ## atoms sub test_atoms { my $a = $_[0]; open A, $a or die "could not open $a: $!"; my ($space_test, $atoms_test, $toss) = (0,0,0); my $switch = 0; A: while () { next if /^\s*$/; # skip blanks next if /^\s*[!\#%*]/; # skip comment lines $switch = 1, next if (/^\s*ato/); if ($switch) { my @line = split(" ", $_); ($atoms_test=1), last A if ( (lc($line[0]) =~ /^$elem_regex$/) and ($line[1] =~ /^$num_regex$/) and ($line[2] =~ /^$num_regex$/) and ($line[3] =~ /^$num_regex$/)); } else { my @line = split(" ", $_); LINE: foreach my $word (@line) { last LINE if (lc($word) eq 'title'); if (lc($word) =~ /space/) { my $lline = lc($_); my $space = substr($_, index($lline,"space")+6); $space =~ s/^[\s=,]+//; $space = substr($space, 0, 10); # next 10 characters $space =~ s/[!\#%*].*$//; # trim off comments ($space_test, $toss) = Xray::Xtal::Cell::canonicalize_symbol($space); }; }; }; }; close A; return ($space_test, $atoms_test); }; ## a feff.inp file is identified by having a potentials list and at ## least two valid potentials line, the absorber and one other. sub test_feff { my $a = $_[0]; open A, $a or die "could not open $a: $!"; my $switch = 0; my ($abs_test, $scat_test) = (0,0); A: while () { chomp; next if /^\s*$/; # skip blanks next if /^\s*[!\#%*]/; # skip comment lines $switch = 1, next if (/^\s*pot/i); if ($switch) { last A if (/^\s*[a-zA-Z]/); my @line = split(" ", $_); ($abs_test=$_), next A if (($line[0] =~ /^0$/) and ($line[1] =~ /^\d+$/) and (lc($line[2]) =~ /^$elem_regex$/)); ($scat_test=$_), next A if (($line[0] =~ /^\d+$/) and ($line[1] =~ /^\d+$/) and (lc($line[2]) =~ /^$elem_regex$/)); }; } close A; return ($abs_test, $scat_test); }; ## a data file is data if ifeffit recognizes it as such and returns a ## column_label string sub test_data { my $a = $_[0]; ifeffit("read_data(file=$a, group=a)\n"); return Ifeffit::get_string('$column_label'); }; ## an athena project file is so marked in the first line sub test_athena { my $file = $_[0]; open F, $file or die "could not open $file as a record\n"; my $first = ; close F; return ($first =~ /Athena (record|project) file/) ? $1 : 0; }; ## an artemis project file is a valid zip file with a file called ## HORAE in it. sub test_artemis { my $file = $_[0]; Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); my $is_zipstyle = ($zip->read($file) == AZ_OK); my $horae = ($is_zipstyle) ? $zip->membersMatching( '^HORAE$' ) : 0; undef $zip; Archive::Zip::setErrorHandler( undef ); return ($is_zipstyle, $horae); }; sub is_zip_error_handler { 1; }; horae-071~svn536/attic/scripts/Tk/0000755000175000017500000000000011577676444016036 5ustar segresegrehorae-071~svn536/attic/scripts/Tk/Config.pm0000755000175000017500000005403310103452650017560 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## TkAtoms configuration module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Config; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(atoms_config); $cvs_info = '$Id: Config.pm,v 1.7 2001/09/20 17:54:19 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; use Tk; use Tk::widgets qw/ColorEditor/; my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); my (%values, %initial); my @variables = ( ## variables ['write_to_pwd', 'boolean'], ['prefer_feff_eight', 'boolean'], ['always_write_feff', 'boolean'], ['display_balloons', 'boolean'], ['no_crystal_warnings', 'boolean'], ['one_frame', 'boolean'], #['convolve_dafs', 'boolean'], ['never_ask_to_save', 'boolean'], ['atoms_language', 'list', \&Xray::Atoms::available_languages], ['absorption_tables', 'list', \&Xray::Absorption::available], ['dafs_default', 'list', \&Xray::Absorption::scattering], ['unused_modifier', 'list', sub{return ('Shift', 'Alt', 'Control', 'Meta')}], ['default_filepath', 'directory'], #['plotting_hook', 'string'], ['ADB_location', 'string'], ## colors ['foreground', 'colors'], ['background', 'colors'], ['trough', 'colors'], ['entry', 'colors'], ['label', 'colors'], ['balloon', 'colors'], ['button', 'colors'], ['buttonActive', 'colors'], ['radio', 'colors'], ['sgbActive', 'colors'], ['sgbGroup', 'colors'], #['done', 'colors'], ['todo', 'colors'], ['plot', 'colors'], ## fonts ['f_balloon', 'fonts'], ['f_label', 'fonts'], ['f_menu', 'fonts'], ['f_button', 'fonts'], ['f_header', 'fonts'], ['f_entry', 'fonts'], ['f_sgb', 'fonts'], ); my @label_args = ('-justify', 'left', '-width', 17, '-anchor', 'w', '-foreground', $::colors{label}, '-font', $::fonts{label}, ); my @menu_args = (-foreground=>$::colors{label}, -activeforeground=>$::colors{label}, -font=>$::fonts{menu}, ); my @entry_args = (-background=>$::colors{entry}, -font=>$::fonts{entry}, -insertbackground=>$::colors{foreground}, ); my @button_args = (-foreground => $::colors{entry}, -background => $::colors{button}, -activeforeground => $::colors{entry}, -activebackground => $::colors{buttonActive}, -font=>$::fonts{button},); my ($count_colors, $count_variables) = (0,0); my $force_restore = 0; my ($top, $notebook, $ce); # some widgets my %color_button; my $max_var_rows = 7; sub atoms_config { my $parent = $_[0]; ## if ($^O eq 'MSWin32') { ## my $dialog = $parent -> DialogBox(-title=>'TkAtoms: warning', ## -buttons=>['OK'],); ## $dialog -> add("Label", qw/-padx .25c -pady .25c -text/, ## "The preferences selector has a high probability of$/" . ## "hanging Windows 95 and 98, so it is currently disabled.$/" . ## "on all Windows platforms. Sorry. Something to$/" . ## "look forward to...") ## -> pack(-side=>'left'); ## $dialog -> Show; ## return; ## }; if (not Exists $top) { $top = $parent -> Toplevel(-class=>'horae'); $top -> iconbitmap('@'.File::Spec->catfile($Xray::Atoms::lib_dir, "tkatoms3.xbm")) unless $is_windows; $top ->resizable(0,0); $notebook = $top -> NoteBook(-backpagecolor=>$::colors{background}, -inactivebackground=>$::colors{background},); $top -> bind('' => \&dump_values); my %pages; ($count_colors, $count_variables) = (0,0); my @note_args = (-anchor=>'center',); foreach my $f0 ('variables', 'colors', 'fonts') { $pages{$f0} = $notebook -> add($f0, -label=>$$::config{$f0}, @note_args); }; $notebook->pack(-expand => 'y', -side => 'top'); my $button_frame = $top -> Frame(-relief=>'ridge', '-border'=>2) -> pack(-side=>'bottom', -fill=>'x'); my $save_button = $button_frame -> Button(-text=>$$::config{'save_values'}, @button_args, -command=>\&write_new_rcfile) -> pack(-side=>'left', -fill=>'x', -padx=>2, -pady=>2, ); &::manage($save_button, "button"); exists ($$::config{'save_values_help'}) and $::balloon -> attach($save_button, -msg=>$$::config{'save_values_help'}); my $dismiss_button = $button_frame -> Button(-text=>$$::config{dismiss}, @button_args, -command=>sub{ $top->withdraw}) -> pack(-side=>'right', -fill=>'x', -padx=>2, -pady=>2); &::manage($dismiss_button, "button"); exists ($$::config{'dismiss_help'}) and $::balloon -> attach($dismiss_button, -msg=>$$::config{'dismiss_help'}); ## ----- set up page of colors --------------------------------------- my $top_frame = $pages{'colors'} -> Frame(-border=>2, -relief=>'ridge') -> pack(-side=>'top',-fill=>'x', -expand=>1); my $palette_button = $top_frame -> Button(-text=>$$::config{'set_palette'}, @button_args, -command=>[\&atoms_set_palette,$parent]) -> pack(-side=>'left'); &::manage($palette_button, "button"); exists ($$::config{'set_palette_help'}) and $::balloon -> attach($palette_button, -msg=>$$::config{'set_palette_help'}); my $restore_button = $top_frame -> Button(-text=>$$::config{'restore'}, @button_args, -command=>[\&reset_values,'colors']) -> pack(-side=>'left'); &::manage($restore_button, "button"); exists ($$::config{'restore_palette_help'}) and $::balloon -> attach($restore_button, -msg=>$$::config{'restore_palette_help'}); my $color_explain = $top_frame -> Label(#-width=>100, -foreground=>$::colors{label}, -text=>$$::config{'explain_colors'}) -> pack(-side=>'left'); &::manage($color_explain, "label"); my $color_frame = $pages{'colors'} -> Frame() -> pack(-side=>'right'); $ce = $color_frame -> ColorSelect() -> pack(); ## yipes!!! Rearrange some stuff in the color selector ##push @::all_menus, (($ce->children())[3]->children())[0]->children(); ($ce->children())[1] -> configure('-width'=>18); unless ($^O eq 'MSWin32') { ($ce->children())[5] -> configure('-length'=>'4c'); ($ce->children())[7] -> configure('-length'=>'4c'); ($ce->children())[9] -> configure('-length'=>'4c'); ((($ce->children())[3]->children())[0]->children())[0] -> invoke('RGB color space'); }; ## need to load color selector widgets into all_ arrays (ugh!) my $color_list_frame = $pages{'colors'} -> Frame(-border=>1, -relief=>'groove') -> pack(-side=>'left'); ## ----- set up page of variables ------------------------------------ $top_frame = $pages{'variables'} -> Frame(-border=>2, -relief=>'ridge') -> pack(-side=>'top',-fill=>'x', -expand=>1, -anchor=>'n'); my $variables_frame = $pages{'variables'} -> Frame(-border=>2, -relief=>'groove') -> pack(-side=>'left', -padx=>2, -pady=>2, -fill=>'y'); my $set_button = $top_frame -> Button(-text=>$$::config{'set_variables'}, @button_args, -command=>[\&::set_variables, \%values]) -> pack(-side=>'left'); &::manage($set_button, "button"); exists ($$::config{'set_variables_help'}) and $::balloon -> attach($set_button, -msg=>$$::config{'set_variables_help'}); $restore_button = $top_frame -> Button(-text=>$$::config{'restore'}, @button_args, -command=>[\&reset_values,'variables']) -> pack(-side=>'left'); &::manage($restore_button, "button"); exists ($$::config{'restore_variables_help'}) and $::balloon -> attach($restore_button, -msg=>$$::config{'restore_variables_help'}); foreach my $v (@variables) { if ($v->[1] eq 'colors') { &add_color($color_list_frame, $v->[0]); } elsif ($v->[1] eq 'fonts') { &add_font($pages{'fonts'}, $v->[0]); } elsif ($v->[1] eq 'boolean') { &add_boolean($variables_frame, $v->[0]); ++$count_variables; } elsif ($v->[1] eq 'directory') { &add_directory($variables_frame, $v->[0]); ++$count_variables; } elsif ($v->[1] eq 'string') { &add_string($variables_frame, $v->[0]); ++$count_variables; } elsif ($v->[1] eq 'list') { &add_list($variables_frame, $v->[0], $v->[2]); ++$count_variables; }; }; ## ----- set up page of fonts ---------------------------------------- my $label = $pages{'fonts'} -> Label(-text=>'Sorry. No font configuration yet.') ->pack(); &::manage($label, "label"); $top -> title($$::config{config_title}); $top -> iconname($$::config{config_title}); $top -> bind('' => sub{$top->destroy}); } else { $top->deiconify; $top->raise; } foreach my $k (keys %values) { $initial{$k} = $values{$k}; }; return ($top, $notebook); }; ###################################################################### ## subroutines for filling configuration notecards sub display_name { my $name = $_[0]; my @name = split(/_/, $name); ($name[0] =~ /^[fc]$/i) and shift @name; @name = map {ucfirst($_)} @name; return join(" ", @name); }; sub add_list { my ($parent, $name, $r_function) = @_; my $this_row = $count_variables % $max_var_rows; my $col_add = int($count_variables / $max_var_rows); $col_add &&= $col_add*3+1; my $current = $::meta{$name}; $current = ucfirst($current); ($current eq 'Cl') and $current = 'CL'; ($current eq 'Mcmaster') and $current = 'McMaster'; $values{$name} = $current; my $space = $parent -> Label(-text=>' ') -> grid(-row=>$this_row, -column=>0+$col_add, -sticky=>'w'); my $label = $parent -> Label(-text=>&display_name($name), @label_args) -> grid(-row=>$this_row, -column=>1+$col_add, -sticky=>'w'); &::manage($label, "label"); exists ($$::config{$name}) and $::balloon -> attach($label, -msg=>$$::config{$name}); my $menu = $parent -> Optionmenu(-textvariable => \$current, -background => $::colors{entry}, -activeforeground => $::colors{label}, -activebackground => $::colors{entry}, -width=>10, -font=>$::fonts{label}, -relief=>'groove') -> grid(-row=>$this_row, -column=>2+$col_add, -sticky=>'we'); &::manage($menu, "menu"); foreach my $s (&$r_function) { my $this = $menu -> command(-label => $s, @menu_args, -command=>sub{$values{$name}=$s; $current=$s}); &::manage($menu, "menu"); }; }; sub add_string { my ($parent, $name) = @_; my $this_row = $count_variables % $max_var_rows; my $col_add = int($count_variables / $max_var_rows); $col_add &&= $col_add*3+1; my $current = $::meta{$name}; $values{$name} = $current; my $space = $parent -> Label(-text=>' ') -> grid(-row=>$this_row, -column=>0+$col_add, -sticky=>'w'); my $label = $parent -> Label(-text=>&display_name($name), @label_args) -> grid(-row=>$this_row, -column=>1+$col_add, -sticky=>'w'); &::manage($label, "label"); exists ($$::config{$name}) and $::balloon -> attach($label, -msg=>$$::config{$name}); my $entry = $parent -> Entry(-textvariable=>\$values{$name}, @entry_args) -> grid(-row=>$this_row, -column=>2+$col_add); #$entry -> delete(qw/0 end/); #$entry -> insert(0,$current); &::manage($entry, "entry"); }; sub add_directory { my ($parent, $name) = @_; my $this_row = $count_variables % $max_var_rows; my $col_add = int($count_variables / $max_var_rows); $col_add &&= $col_add*3+1; my $current = $::meta{$name}; $values{$name} = $current; my $space = $parent -> Label(-text=>' ') -> grid(-row=>$this_row, -column=>0+$col_add, -sticky=>'w'); my $label = $parent -> Label(-text=>&display_name($name), @label_args) -> grid(-row=>$this_row, -column=>1+$col_add, -sticky=>'w'); &::manage($label, "label"); exists ($$::config{$name}) and $::balloon -> attach($label, -msg=>$$::config{$name}); my $entry = $parent -> Entry(-textvariable=>$current, @entry_args) -> grid(-row=>$this_row, -column=>2+$col_add); &::manage($entry, "entry"); my $home; eval '$home = $ENV{"HOME"} || $ENV{"LOGDIR"} || (getpwuid($<))[7];' or $home = ""; my $button = $parent -> Button(-text=>$$::config{'browse'}, @button_args, -command=>sub{ local $Tk::FBox::a; local $Tk::FBox::b; my $types = [['All Files', '*'],]; my $path = $::meta{default_filepath} || Cwd::cwd(); $current = $top -> getOpenFile(-defaultextension=>'inp', -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : (), -initialdir=>$path, -title => "Configure TkAtoms"); $values{$name}=$current; $entry -> delete(0,'end'); $entry -> insert(0,$current); return 0; }) -> grid(-row=>$this_row, -column=>3+$col_add, -padx=>2, -sticky=>'w'); exists ($$::config{browse_help}) and $::balloon -> attach($button, -msg=>$$::config{browse_help}); &::manage($button, "button"); } sub add_boolean { my ($parent, $name) = @_; my @args = qw/-offvalue 0 -onvalue 1/; my $this_row = $count_variables % $max_var_rows; my $col_add = int($count_variables / $max_var_rows); $col_add &&= $col_add*3+1; my $current = $::meta{$name}; $values{$name} = $current; my $space = $parent -> Label(-text=>' ') -> grid(-row=>$this_row, -column=>0+$col_add, -sticky=>'w'); my $button = $parent -> Checkbutton(@args, -text=>&display_name($name), -selectcolor=>$::colors{radio}, -variable=>\$current, @label_args, -command=>sub{$values{$name}=$current} ) -> grid(-row=>$this_row, -column=>1+$col_add, -sticky=>'w'); &::manage($button, "check"); exists ($$::config{$name}) and $::balloon -> attach($button, -msg=>$$::config{$name}); }; sub add_color { my ($parent, $name) = @_; my $frame = $parent -> Frame(-borderwidth=>1, -relief=>'sunken') -> grid(-column=>($count_colors%2), -row=>int($count_colors/2)); ++$count_colors; my $current = $::colors{$name}; $values{$name} = $current; $color_button{$name} = $frame -> Label(-text=>' ', -background=>$current, -borderwidth=>1, -relief=>'raised') -> pack(-side=>'left', -padx=>4); my $label = $frame -> Label(-text=>&display_name($name), -width=>12, @label_args) -> pack(-side=>'left'); &::manage($label, "label"); exists ($$::config{$name}) and $::balloon -> attach($label, -msg=>$$::config{$name}); my $button = $frame -> Button(-text=>$$::config{'set'}, @button_args, -command=>sub{ $current = ($ce->children())[11] -> get(); $values{$name} = $current; $color_button{$name} -> configure(-background=>$current); }) -> pack(-side=>'left'); &::manage($button, "button"); exists ($$::config{set_color_help}) and $::balloon -> attach($button, -msg=>$$::config{set_color_help}); } sub add_font { my ($parent, $name) = @_; my $n = substr($name, 2); my $current = $::fonts{$n}; $values{$name} = $current; 1; } sub reset_values { my $which = $_[0]; $force_restore = 1; foreach my $k (keys %values) { if ( (($which eq 'colors') or ($which eq 'all')) and ($k =~ /^c_/) ) { $values{$k} = $initial{$k}; $color_button{$k} -> configure(-background=>$values{$k}); }; if ( (($which eq 'variables') or ($which eq 'all')) and ($k !~ /^[cf]_/) ) { $values{$k} = $initial{$k}; eval "\$$k = $values{$k};"; }; ## fonts }; }; sub atoms_set_palette { my @palette = (background => $values{background}, foreground => $values{foreground}, troughColor => $values{trough},); ## set $colors hash to its new values for future widgets my $noisy = 0; ## set overall palette stuff (if necessary) my $do_palette = ( $force_restore or (lc($values{background}) ne lc($initial{background})) or (lc($values{foreground}) ne lc($initial{foreground})) or (lc($values{trough}) ne lc($initial{trough})) ); $do_palette and $::top -> setPalette(@palette); $force_restore = 0; ## balloon colors $::balloon -> configure(-background=>$values{balloon}, -foreground=>$values{balloon}); ## labels $noisy and print "labels\n"; foreach my $w (@::all_labels) { next unless (Exists($w)); $w -> configure(-foreground => $values{label}); }; ## buttons $noisy and print "buttons\n"; foreach my $w (@::all_buttons) { next unless (Exists($w)); $w -> configure(-foreground => $values{entry}, -background => $values{button}, -activeforeground => $values{entry}, -activebackground => $values{buttonActive},); }; ## entries $noisy and print "entries\n"; foreach my $w (@::all_entries) { next unless (Exists($w)); $w -> configure(-background=>$values{entry}, #-font=>$values{f_entry}, -insertbackground=>$values{foreground},); }; ## radio buttons (menu) $noisy and print "radio\n"; foreach my $w (@::all_radio) { #next unless (Exists($w)); $w -> configure(-selectcolor => $values{button}, -foreground=>$values{label}, -activeforeground=>$values{label}, -activebackground => $values{entry}, ); }; ## check buttons (label) $noisy and print "check\n"; foreach my $w (@::all_check) { next unless (Exists($w)); $w -> configure(-selectcolor => $values{button}, -foreground => $values{label} ); }; ## headers $noisy and print "headers\n"; foreach my $w (@::all_headers) { next unless (Exists($w)); $w -> configure(-foreground=>$values{button}, #-font=>$values{f_header}, ); }; ## menu buttons and entries $noisy and print "menus\n"; foreach my $w (@::all_menus) { ## next unless (("$w" !~ /cascade|command/i) and Exists($w)); $w -> configure(-foreground => $values{label}, -activeforeground => $values{label}, -activebackground => $values{entry}, -background => $values{background}, ##-font=>$$fonts{menu}, ); ($w =~ /Option/) and $w -> configure(-background => $values{background}, -activebackground => $values{entry},); ($w =~ /Menu::[CR]/) and $w -> configure(-background => $values{background}, -activebackground => $values{entry},); }; ## separators ## $noisy and print "separators\n"; ## foreach my $w (@::all_separators) { ## print $w -> configure(), $/; #-background => $values{background}); ## }; ## LabFrames $noisy and print "labframes\n"; foreach my $w (@::all_labframes) { next unless (Exists($w)); $w -> configure(-foreground=>$values{label}); }; ## scales $noisy and print "scales\n"; foreach my $w (@::all_scales) { next unless (Exists($w)); $w -> configure(-foreground=>$values{label}); }; ## canvases $noisy and print "canvases\n"; foreach my $w (@::all_canvas) { next unless (Exists($w)); $w -> configure(-background=>$values{todo}); }; my @toss = @::all_progress; while (@toss) { my $w = shift(@toss); next unless (Exists($w)); my $id = shift(@toss); $w -> itemconfigure($id, -fill=>$values{done}); }; ## set $::colors hash to this set of values foreach my $c (qw/foreground background trough entry label balloon button buttonActive sgbActive sgbGroup done todo plot/) { my $t = substr($c, 2); $::colors{$t} = $values{$c}; }; &::set_arg_arrays; }; sub write_new_rcfile { my $file = &Xray::Atoms::rcfile_name; die "could not determine config file\n", return if ($file =~ /\?/); if (-e $file) { rename ($file, $file.".bak") or die $!; }; open RC, ">".$file or die $!; print RC <[0]; if (($v->[1] ne 'colors') and ($v->[1] ne 'fonts')) { printf RC " %-20s = %s$/", $key, $values{$key}; }; }; print RC $/, '[colors]', $/; foreach my $v (@variables) { my $key = $v->[0]; if ($v->[1] eq 'colors') { printf RC " %-20s = %s$/", $key, $values{$key}; }; }; print RC $/, '[fonts]', $/; foreach my $v (@variables) { my $key = $v->[0]; if ($v->[1] eq 'fonts') { printf RC " %-20s = %s$/", substr($key,2), $values{$key}; }; }; close RC; my $text = "Saved configurations to $file. Saved old rcfile to $file.bak."; &main::tkatoms_text_dialog (\$top, $text, 'left'); $top->update; }; sub dump_values { my $string = <[0]; if (($v->[1] ne 'colors') and ($v->[1] ne 'fonts')) { $string .= sprintf(" %-20s = %s$/", $key, $values{$key}); }; }; $string .= $/ . '[colors]' . $/; foreach my $v (@variables) { my $key = $v->[0]; if ($v->[1] eq 'colors') { $string .= sprintf(" %-20s = %s$/", $key, $values{$key}); }; }; $string .= $/ . '[fonts]' . $/; foreach my $v (@variables) { my $key = $v->[0]; if ($v->[1] eq 'fonts') { $string .= sprintf(" %-20s = %s$/", substr($key,2), $values{$key}); }; }; &::display_in_frame($top, \$string,); }; 1; __END__ horae-071~svn536/attic/scripts/Tk/Molecule.pm0000755000175000017500000005422610103452650020124 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Molecule notecard module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Molecule; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(molecule); $cvs_info = '$Id: Molecule.pm,v 1.7 2001/09/20 17:55:04 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; use Tk; use Tk::widgets qw/ColorEditor/; use Xray::Atoms qw/number/; use Xray::ATP; ## File ## use Xray::File; use File::Basename qw(dirname); ## ------- set up some variables --------------------------------- my ($e, $x, $y, $z) = (0,1,2,3); ## File ## my $molecule = Xray::File -> new(); my $core_index = 0; my @site_entry; my @skip_list; my $selected_atp; my %mol_values = ('edge' => '', 'rmax' => 0, 'atp' => 'molecule6'); my ($ecenter, $xcenter, $ycenter, $zcenter); my ($skip_window, $format_window); my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); my ($sites_table, $mol_frame, %pages, $menubar, $rmax_box); sub molecule { #$mol_frame = $_[0] -> Frame() -> pack(-fill=>'x'); $mol_frame = $::pages{Molecule} -> Frame() -> pack(-fill=>'x'); ## ------- Menubar ----------------------------------------------- $menubar = $mol_frame -> Frame(-borderwidth=>2, -relief=>'ridge',) -> pack(-anchor=>'nw', -fill=>'x', -pady=>4, -padx=>4); my $file_menu = $menubar -> Menubutton(-text=>$$::labels{'file'}, @::menu_args) -> pack(-side=>'left'); &::manage($file_menu, "menu"); my $this; $this = $file_menu -> command(-label=>$$::labels{'load_data'}, @::menu_args, -command=>[\&read_data, $::top], -accelerator=>'Control+l',); &::manage($this, "menu"); ## my $sep = $file_menu -> separator(); ## &::manage($sep, "separator"); ## $this = $file_menu -> command(@::apt_args); ## &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{'quit'}, @::menu_args, -command=>sub{exit}, -accelerator=>'Control+q',); &::manage($this, "menu"); my $clear_menu = $menubar -> Menubutton(-text=>$$::labels{'clear_menu'}, @::menu_args) -> pack(-side=>'left'); &::manage($clear_menu, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_molecule'}, @::menu_args, -command=>\&clear_molecule); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_lattice'}, @::menu_args, -command=>\&::clear_lattice); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_all'}, @::menu_args, -command=>sub{&clear_molecule; &::clear_lattice}); &::manage($this, "menu"); my $skip_menu = $menubar -> Menubutton(-text=>$$::labels{'skip'}, @::menu_args) -> pack(-side=>'left'); &::manage($skip_menu, "menu"); $this = $skip_menu -> command(-label=>$$::labels{'skip_rules'}, @::menu_args, -command=>[\&skip_by, $mol_frame], ); &::manage($this, "menu"); $this = $skip_menu -> command(-label=>$$::labels{'unselect_skip'}, @::menu_args, -command=>sub{map {$$_{'skip'}->deselect;} @site_entry}); &::manage($this, "menu"); my $help_menu = $menubar -> Menubutton(@::help_menubutton) -> pack(-side=>'right'); &::set_help_menu($help_menu); my $pref_menu = $menubar -> Menubutton(@::pref_menubutton) -> pack(-side=>'right'); &::set_pref_menu($pref_menu); &::manage($help_menu, "menu"); &::manage($pref_menu, "menu"); my $top_frame = $mol_frame -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-pady=>4, -side=>'top'); my $mol_label = $top_frame -> Label(-text=>$$::labels{'molecule_description'}, @::header_args, ) -> pack(); &::manage($mol_label, "header"); ## ------- Widgets Frame ----------------------------------------- my $params_frame = $mol_frame -> Frame(-relief=>'flat', -border=>2) -> pack(-side=>'left', -fill=>'both', -pady=>4, -padx=>4); my $run_button = $params_frame -> Button(-text=>$$::labels{'run_molecule'}, @::button_args, -borderwidth=>4, -command=>\&run_molecule, ) -> pack(-side=>'top'); $::balloon->attach($run_button, -msg=>$$::help{'run_mol'},); &::manage($run_button, "button"); my $rmax_frame = $params_frame -> Frame() -> pack(-fill=>'both', -expand=>1); my $rmax_label = $rmax_frame -> Label(-text=>$$::labels{rmax}, @::label_args, -anchor=>'w') -> pack(-side=>'left'); &::manage($rmax_label, "label"); $::balloon->attach($rmax_label, -msg=>$$::help{'rmax'},); $rmax_box = $rmax_frame -> Entry(-width=>9, @::entry_args, -textvariable=>\$mol_values{'rmax'}) -> pack(-side=>'left'); &::manage($rmax_box, "entry"); my $atp_frame = $params_frame -> Frame() -> pack(-side=>'bottom', -fill=>'both'); my $atp_label = $atp_frame -> Label(-text=>$$::labels{outfiles}, @::label_args) -> pack(-side=>'top'); $::balloon->attach($atp_label, -msg=>$$::help{'atp_mol'},); &::manage($atp_label, "label"); my $atp_button = $atp_frame -> Optionmenu(-textvariable => \$mol_values{'atp'}, -background => $::colors{'entry'}, -activeforeground => $::colors{'label'}, -activebackground => $::colors{'entry'}, -width=>15, -font=>$::fonts{'label'}, -relief=>'groove') -> pack(-side=>'left'); &::manage($atp_button, "menu"); foreach my $e (@::atpfiles) { if ($e =~ /^molec/i) { my $this = $atp_button -> command(-label => $e, @::menu_args, -command=>sub{$mol_values{'atp'}=$e;}); &::manage($this, "menu"); }; }; ## ------- Sites Table ------------------------------------------- my $sites_frame = $mol_frame -> Frame(-border=>2, -relief=>'groove') -> pack(-side=>'left'); $sites_table = $sites_frame -> Table(-fixedrows => 1, -rows => 7, -columns => 1, -scrollbars => 'e', -borderwidth=>0,) -> pack(-side=>'left'); $sites_table -> put(0, 0, &site_labels(\$sites_table)); foreach my $i (0 .. 14) { $sites_table -> put($i+1, 0, &site_line(\$sites_table, $i)); }; }; ## ----- functions for sites table ----------------------------------- ## make a frame and populate it with site information. Return that frame. sub site_line { my ($parent, $which) = @_; my $frame = $$parent -> Frame(); my $site_label = $frame -> Label(-text => $which+1, @::header_args, -font => $::fonts{entry}, -width => 4, -justify=>'right', -anchor=>'e' ) -> pack(-side=>'left'); &::manage($site_label, "header"); $site_entry[$which]{'core'} = $frame -> Radiobutton(-value => $which, -selectcolor => $::colors{radio}, -variable => \$core_index, -command => sub{$core_index = $which;}, ) -> pack(-side=>'left'); &::manage($site_entry[$which]{'core'}, "radio"); my %width = ('elem'=>5, 'x'=>9, 'y'=>9, 'z'=>9, 'tag'=>10); foreach my $coord ('elem', 'x', 'y', 'z', 'tag') { $site_entry[$which]{$coord} = $frame -> Entry(-width=>$width{$coord}, @::entry_args,) -> pack(-side=>'left'); &::manage($site_entry[$which]{$coord}, "entry"); ($coord =~ /^[xyz]$/) and $site_entry[$which]{$coord} -> insert(0,0); $site_entry[$which]{$coord} -> bind("<$::meta{unused_modifier}-Key-Right>", [\&::site_navigate, \$sites_table, \@site_entry, $which, $coord, 0, 0]); $site_entry[$which]{$coord} -> bind("<$::meta{unused_modifier}-Key-Left>", [\&::site_navigate, \$sites_table, \@site_entry, $which, $coord, 1, 0]); $site_entry[$which]{$coord} -> bind("<$::meta{unused_modifier}-Key-Up>", [\&::site_navigate, \$sites_table, \@site_entry, $which, $coord, 0, 1]); $site_entry[$which]{$coord} -> bind("<$::meta{unused_modifier}-Key-Down>", [\&::site_navigate, \$sites_table, \@site_entry, $which, $coord, 1, 1]); }; $site_entry[$which]{'skip'} = $frame -> Checkbutton(-selectcolor => $::colors{radio}, -variable => \$skip_list[$which], ) -> pack(-side=>'left'); &::manage($site_entry[$which]{'skip'}, "check"); $skip_list[$which] = 0; return $frame; }; ## This subroutine writes out the column labels at the top of the ## sites list. sub site_labels { my $parent = $_[0]; my $frame = $$parent -> Frame() -> pack(); my $site_label = $frame -> Label(-width=>4,) -> pack(-side=>'left'); &::manage($site_label, "label"); my %width = ('core'=> 4, 'elem'=>5, 'x'=>9, 'y'=>9, 'z'=>9, 'tag'=>10, 'skip'=>5); foreach my $coord ('core', 'elem', 'x', 'y', 'z', 'tag', 'skip') { my $field = $frame -> Label(-text=>$$::labels{$coord}, -width=>$width{$coord}, -foreground=>$::colors{label}, -font=>$::fonts{entry}, ) -> pack(-side=>'left'); &::manage($field, "label"); $::balloon->attach($field, -msg=>$$::help{'mol_'.$coord},); }; return $frame; }; ## ----- functions for reading input data ---------------------------- ## read an external data file. This will have to be replaced with an ## object oriented scheme.. sub read_data { require Cwd; local $Tk::FBox::a; local $Tk::FBox::b; my $path = $::default_filepath || Cwd::cwd(); my $types = [['All Files', '*', ],]; $inputfile = $top -> getOpenFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => $$::labels{'file_dialog'}); return 0 unless $inputfile; $::default_filepath = dirname($inputfile); &clear_molecule; my $filetype; TYPE: { $filetype='alchemy', last TYPE if ($inputfile =~ /\.alc$/); $filetype='xyz', last TYPE if ($inputfile =~ /\.xyz$/); $filetype='PDB', last TYPE if ($inputfile =~ /\.pdb$/); $filetype='generic'; }; if (not Exists $format_window) { $format_window = $mol_frame -> Toplevel(-class=>'horae'); $format_window -> title($$::labels{'mol_format'}); $format_window -> resizable(0,0); my $label = $format_window -> Label(-text=>$$::labels{'mol_format_explain'}, @::header_args) -> pack(-side=>'top'); &::manage($label, "header"); foreach my $ftype ('generic', 'xyz', 'alchemy', 'PDB') { my $frame = $format_window -> Frame(-borderwidth=>2, -relief=>'ridge') -> pack(-expand=>1, -fill=>'x', -side=>'top'); my $choice = $frame -> Radiobutton(-text => $ftype, -value => $ftype, -selectcolor => $::colors{radio}, -variable => \$filetype, -command => sub{$filetype = $ftype;}, ) -> pack(-side=>'left'); &::manage($choice, "radio"); }; my $frame = $format_window -> Frame(-borderwidth=>2, -relief=>'ridge') -> pack(-expand=>1, -fill=>'x', -side=>'top'); my $button = $frame -> Button(-text=>$$::labels{'ok'}, @::button_args, -command=>sub{ $molecule -> read($inputfile, $filetype); &fill_sites($molecule->{'coordinates'}); $format_window->withdraw}) -> pack(-side=>'left'); &::manage($button, "button"); $button = $frame -> Button(-text=>$$::labels{'dismiss'}, @::button_args, -command=>sub{$format_window->withdraw}) -> pack(-side=>'right'); &::manage($button, "button"); } else { $format_window->deiconify; $format_window->raise; }; ## open DAT, $inputfile or die $!; ## my @cluster; ## while () { ## next if (/^\s*$/); # skip blank lines ## next if (/^\s*\#/); # skip comment lines ## chomp; ## my @line = split; ## my ($tag, $xx, $yy, $zz) = ($line[$e], $line[$x], $line[$y], $line[$z]); ## ##($xx, $yy, $zz) = map {$scale*$_} ($xx, $yy, $zz); ## (my $ee = $tag) =~ s/(.+)\([^\)]+\)/$1/; ## ## load data into a temporary structure ## push @cluster, [$xx, $yy, $zz, $ee, $tag]; ## }; ## close DAT; ## &clear_molecule; ## &fill_sites(\@cluster); }; #sub add_site(\$sites_table, $na); ## fill up the sites table with the values read from the data file sub fill_sites { my $r_clus = $_[0]; my $space; my $nw = $#site_entry; my $na = 0; foreach my $s (@$r_clus) { if ($na > $nw) { $sites_table -> put($na+1, 0, &site_line(\$sites_table, $na)); }; $site_entry[$na]{'elem'} -> insert(0, $$s[3]); $space = " " x (9-length($$s[0])); # right justify $site_entry[$na]{'x'} -> insert(0, $space.$$s[0]); $space = " " x (9-length($$s[1])); $site_entry[$na]{'y'} -> insert(0, $space.$$s[1]); $space = " " x (9-length($$s[2])); $site_entry[$na]{'z'} -> insert(0, $space.$$s[2]); ## make sure tags are unique my $tag = (lc($$s[3]) eq lc($$s[4])) ? $$s[3] . "_" . ($na+1) : $$s[4]; $site_entry[$na]{'tag'} -> insert(0, $tag); ++$na; }; $site_entry[0]{'core'} -> select(); # select first atom }; sub run_molecule { ## fetch the coordinates of the central atom my ($ecenter, $xcenter, $ycenter, $zcenter, $elcenter) = ($site_entry[$core_index]{'tag'} -> get(), $site_entry[$core_index]{'x'} -> get(), $site_entry[$core_index]{'y'} -> get(), $site_entry[$core_index]{'z'} -> get(), $site_entry[$core_index]{'elem'} -> get()); ($ecenter) or ($ecenter = $elcenter."_".$core_index); ## build a sites array my $nsites = -1; my $i = -1; my @cluster; my @sites; undef $::keywords; $::keywords = Xray::Atoms -> new(); ## fetch rmax indicated on the molecule notecard $mol_values{'rmax'} = $rmax_box->get(); $mol_values{'rmax'} = number($mol_values{'rmax'}); $mol_values{'rmax'} = sprintf "%8.5f", $mol_values{'rmax'}; my $rsq = ($mol_values{'rmax'} > 0.01) ? $mol_values{'rmax'}**2 : 100000; $Xray::Xtal::Site::molecule = 1; foreach my $s (@site_entry) { my $el = $$s{'elem'} -> get(); ++$i; next if ($el =~ /^\s*$/); next if $skip_list[$i]; ++$nsites; $sites[$nsites] = Xray::Xtal::Site -> new(); my ($x, $y, $z, $e, $t) = ($$s{'x'} -> get(), $$s{'y'} -> get(), $$s{'z'} -> get(), $$s{'elem'} -> get(), $$s{'tag'} -> get()); ($t) or ($t = $e."_".$i); ($x, $y, $z) = ($x-$xcenter, $y-$ycenter, $z-$zcenter); $sites[$nsites] -> make(Element=>$e, Tag=>$t, X=>$x, Y=>$y, Z=>$z, Occupancy=>1); my $r_squared = $x**2 + $y**2 + $z**2; $r_squared = sprintf "%9.5f", $r_squared; ($r_squared <= $rsq) and push(@cluster, [$x, $y, $z, \$sites[$nsites], $r_squared, sprintf("%9.5f", $x), sprintf("%9.5f", $y), sprintf("%9.5f", $z)]); #print join(" | ", @{$cluster[$nsites]}[4..7], $/); }; unless ($nsites > 0) { return &::tkatoms_dialog(\$::top, 'no_molecule_data', 'warning'); }; @cluster = sort { ($a->[4] cmp $b->[4]) # sort by distance squared or ... or ($a->[7] cmp $b->[7]) # by z value or ... or ($a->[6] cmp $b->[6]) # by y value or ... or ($a->[5] cmp $b->[5]); # by x value } @cluster; ($mol_values{'rmax'} < 0.01) and $mol_values{'rmax'} = 1.1 * sqrt($cluster[$#cluster] -> [4]); $::keywords -> make('rmax' => $mol_values{'rmax'}); ## fetch the title lines and edge from the crystallography panel my $eol = $/ . "+"; # split title text into lines my @t = split /$eol/, $::atoms_widgets{'title'}->get(qw/1.0 end/); $::keywords->{'title'} = []; foreach my $t (@t) { $::keywords->make('title'=>$t); }; my $ed = $::atoms_values{'edge'}; ## make a trivial cell to keep parse_atp happy and set some other keywords my $cell = Xray::Xtal::Cell -> new(); $cell -> make('Space_group' => 'p 1'); map { $cell->make( $_=>1 ) } ('a', 'b', 'c'); map { $cell->make( $_=>90 ) } ('alpha', 'beta', 'gamma'); $::keywords -> make('identity'=>"the Molecule notecard $VERSION"); $::keywords -> make('quiet'=> 0); $::keywords -> make('core' => $ecenter); my $z = Chemistry::Elements::get_Z($elcenter); if ($ed) { $::keywords -> make('edge' => $ed); } else { $::keywords -> make('edge' => 'K'); ($z > 57) and $::keywords -> make('edge' => 'L3'); }; $cell -> populate(\@sites); $Xray::Xtal::Site::molecule = 0; ## generate and display the output file my ($contents, @neutral); my ($default_name, $is_feff) = parse_atp($mol_values{'atp'}, $cell, $::keywords, \@cluster, \@::neutral, \$contents); &::display_in_frame($::top, \$contents, $mol_values{'atp'}, $default_name, $is_feff); }; ## this does not currently reduce the number of rows back down to ## 15. getting rid of the rows works, but then I don't know how to ## shrink the table back down to 15. sub clear_molecule { $core_index = 0; foreach my $s (@site_entry) { map {$$s{$_} -> delete(qw/0 end/)} (qw/elem x y z tag/); $$s{'skip'} -> deselect; }; ## my ($switch, $i, $which) = (0, 0, 0); ## foreach my $w ($sites_table->children()) { ## if ("$w" =~ /scrollbar/i) { ## $switch = 1; ## $which = $i; ## next; ## }; ## next unless $switch; ## $w->UnmanageGeometry; ## $sites_table -> Tk::Table::LostSlave($w); ## ++$i; ## }; ## $#site_entry = $which; }; ## ----- subroutines for entering and applying skip rule ------------ sub skip_by { my $parent = $_[0]; if (not Exists $skip_window) { $skip_window = $parent -> Toplevel(-class=>'horae'); $skip_window ->title($$::labels{'mol_skip_rules'}); $skip_window->resizable(0,0); ##-- explanation my $label_frame = $skip_window -> Frame() -> pack(); my $this; $this = $label_frame -> Label(-text=>$$::labels{'explain_skip'}, @::header_args) -> pack(); &::manage($this, "header"); ##-- skip rules my $widgets_frame = $skip_window -> Frame(-borderwidth=>2, -relief=>'ridge') -> pack(-padx=>4, -pady=>4); my (%check, %entry, %relation); my %rel = ('x'=>'>', 'y'=>'>', 'z'=>'>') ; my $r = 0; foreach my $c (qw/elements tags/) { # ---- elem,tag ----- $check{$c} = 0; $rel{$c} = ''; $this = $widgets_frame -> Checkbutton(-selectcolor => $::colors{radio}, -foreground=> $::colors{'label'}, -text=>$$::labels{'skip_sites'} . " " . $$::labels{'skip_'.$c}, -variable=>\$check{$c}, ) -> grid(-column=>0, -row=>$r, -sticky=>'w'); &::manage($this, "check"); $this = $widgets_frame -> Label(-text=>$$::labels{'skip_matching'}, -foreground=> $::colors{'label'}, ) -> grid(-column=>1, -row=>$r, -sticky=>'w'); &::manage($this, "label"); $this = $entry{$c} = $widgets_frame -> Entry(-width=>10, @::entry_args) -> grid(-column=>2, -row=>$r, -sticky=>'w'); &::manage($this, "entry"); $this = $widgets_frame -> Label(-text=>$$::labels{'skip_re'}, -foreground=> $::colors{'label'}, ) -> grid(-column=>3, -row=>$r++, -sticky=>'w'); &::manage($this, "label"); }; foreach my $c (qw/x y z/) { # ---- x,y,z ----- $check{$c} = 0; $this = $widgets_frame -> Checkbutton(-selectcolor => $::colors{radio}, -foreground => $::colors{'label'}, -text =>$$::labels{'skip_sites'} . " $c", -variable =>\$check{$c}, ) -> grid(-column=>0, -row=>$r, -sticky=>'w'); &::manage($this, "check"); $this = $relation{$c} = $widgets_frame -> Optionmenu(-textvariable => \$rel{$c}, -foreground => $::colors{'label'}, -background => $::colors{'entry'}, -activeforeground => $::colors{'label'}, -activebackground => $::colors{'entry'}, -width=>3, -font=>$::fonts{'label'}, -relief=>'groove') -> grid(-column=>1, -row=>$r); &::manage($this, "menu"); foreach my $e (qw/> >= == <= < /) { $this = $relation{$c} -> command(-label => $e, @::menu_args, -command=>sub{$rel{$c}=$e;}); &::manage($this, "menu"); }; $this = $entry{$c} = $widgets_frame -> Entry(-width=>10, @::entry_args) -> grid(-column=>2, -row=>$r, -sticky=>'w'); &::manage($this, "entry"); $this = $widgets_frame -> Label(-text=>$$::labels{'skip_numeric'}, -foreground=> $::colors{'label'}, ) -> grid(-column=>3, -row=>$r++, -sticky=>'w'); &::manage($this, "label"); }; ##-- OK button my $buttons_frame = $skip_window -> Frame() -> pack(-fill=>'x', -expand=>1); $this = $buttons_frame -> Button(-text=>$$::labels{'dismiss'}, @::button_args, -command=>sub{$skip_window->withdraw; }) -> pack(-side=>'right', -padx=>4); &::manage($this, "button"); $::balloon->attach($this, -msg=>$$::help{'dismiss_skip'},); $this = $buttons_frame -> Button(-text=>$$::labels{'apply'}, @::button_args, -command=>sub{&apply_skip(\%check, \%rel, \%entry);}) -> pack(-side=>'right', -padx=>10); &::manage($this, "button"); $::balloon->attach($this, -msg=>$$::help{'apply_skip'},); } else { $skip_window->deiconify; $skip_window->raise; }; }; sub apply_skip { my ($r_check, $r_rel, $r_entry) = @_; foreach my $k (qw/elements tags/) { # regular expressions next unless ($$r_check{$k}); my $skip_re = $$r_entry{$k} -> get(); next unless $skip_re; my $t = ($k eq 'elements') ? 'elem' : substr($k,0,-1); foreach my $s (@site_entry) { ($$s{$t}->get() =~ /$skip_re/i) and $$s{'skip'} -> select(); }; }; foreach my $k (qw/x y z/) { # simple math relations next unless ($$r_check{$k}); my $bound = $$r_entry{$k} -> get(); ($bound eq "0") and $bound = "0.0"; next unless $bound; foreach my $s (@site_entry) { my $val = $$s{$k}->get(); my $string = join(" ", $val, $$r_rel{$k}, $bound); eval $string and $$s{'skip'} -> select(); }; }; }; 1; __END__ horae-071~svn536/attic/scripts/Tk/Plotter.pm0000755000175000017500000002566010103452650020010 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Plotter notecard module for Atoms 3.0beta9 using Ifeffit ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Plotter; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(plotter); $cvs_info = '$Id: Plotter.pm,v 1.2 2001/09/20 17:55:28 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; require Tk; require Xray::Atoms; use Ifeffit qw(ifeffit put_array get_scalar put_scalar get_echo); my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); ifeffit('set &screen_echo = 0'); my ($plot_frame, $menubar); my $this; my (%plotter_values, @plotter_history, $plotter_pointer); $plotter_values{command} = ''; push @plotter_history, $plotter_values{command}; $plotter_pointer = $#plotter_history; my %function_refs = ('cursor' => \&cursor, 'zoom' => \&zoom, 'unzoom' => \&unzoom, 'read' => \&read_data, 'previous' => [\&history, -1], 'next' => [\&history, 1], ); sub plotter { $plot_frame = $::pages{Plotter} -> Frame() -> pack(-fill=>'x'); ##$plot_frame -> Tk::bind('', sub{&history(-1)}); ##$plot_frame -> Tk::bind('', sub{\&history(1)}); ## ---- menubar ----------- $menubar = $plot_frame -> Frame(-borderwidth=>2, -relief=>'ridge',) -> pack(-anchor=>'nw', -fill=>'x', -pady=>4, -padx=>4); my $file_menu = $menubar -> Menubutton(@::file_menubutton) -> pack(-side=>'left'); &::manage($file_menu, "menu"); my $this = $file_menu -> command(-label=>$$::labels{load_input}, @::menu_args, -command=>\&::load_input, -accelerator=>'Control+o', ); &::manage($this, "menu"); ($::LWP_simple_exists) and do { $this = $file_menu -> command(-label=>$$::labels{load_adb}, @::menu_args, -command=>\&::load_adb, ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{download_adb}, @::menu_args, -command=>\&::download_adb, ); &::manage($this, "menu"); }; my $recent = $file_menu -> cascade(-label=>"Recent files", @::menu_args, -tearoff=>0,); &::manage($recent, "menu"); push @::recent_registry, $recent; foreach my $f (@::recent_files) { $recent -> command(-label=>$f, -command=>sub{&::load_input($f, 1)}); }; my $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{save_input}, @::menu_args, -command=>\&::save_input, -accelerator=>'Control+s', ); &::manage($this, "menu"); ## $sep = $file_menu -> separator(); ## &::manage($sep, "separator"); ## $this = $file_menu -> command(@::apt_args); ## &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{quit}, @::menu_args, -command=>\&::quit_tkatoms, -accelerator=>'Control+q', ); &::manage($this, "menu"); my $show_menu = $menubar -> Menubutton(-text=>'Show', @::menu_args) -> pack(-side=>'left'); &::manage($show_menu, "menu"); foreach my $l (qw(@scalars @arrays @groups @strings @commands @macros)) { my $this = $show_menu -> command(-label=>$l, @::menu_args, -command=>sub{&write_command("show $l"); &send_command()}); &::manage($this, "menu"); }; my $help_menu = $menubar -> Menubutton(@::help_menubutton) -> pack(-side=>'right'); &::set_help_menu($help_menu); my $pref_menu = $menubar -> Menubutton(@::pref_menubutton) -> pack(-side=>'right'); &::set_pref_menu($pref_menu); &::manage($help_menu, "menu"); &::manage($pref_menu, "menu"); ## Descripton my $top_frame = $plot_frame -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-pady=>1, -side=>'top'); my $plot_label = $top_frame -> Label(-text=>"Plotter: ".$$::labels{'plotter_description'}, @::header_args, ) -> pack(); &::manage($plot_label, "header"); ## ----- frame containing the command line my $command_frame = $plot_frame -> Frame(-borderwidth=>1) -> pack(-pady=>1); my $command_label = $command_frame -> Label(-text=>$$::labels{plotter_command}, @::label_args) -> pack(-side=>'left', -padx=>2); &::manage($command_label, "label"); my $command_button = $command_frame -> Button(-text=>$$::labels{'plotter_enter'}, @::button_args, -command=>\&send_command) -> pack(-side=>'right', -padx=>2); &::manage($command_button, "button"); my $command_entry = $command_frame -> Entry(-textvariable=>\$plotter_values{command}, @::entry_args, -width=>60, -justify=>'left', -relief=>'sunken') -> pack(-side=>'right', -padx=>2); &::manage($command_entry, "entry"); $command_entry -> Tk::bind('', \&send_command); $command_entry -> Tk::bind('', sub{&history(-1)}); $command_entry -> Tk::bind('', sub{\&history(1)}); $::balloon->attach($command_label, -msg=>$$::help{plotter_command},); $::balloon->attach($command_button, -msg=>$$::help{plotter_command},); ## ----- frame containing various utility buttons my $button_frame = $plot_frame -> Frame(-borderwidth=>1) -> pack(-pady=>1); foreach (qw(cursor zoom unzoom read previous next)) { my $button = $button_frame -> Button(-text=>$$::labels{'plotter_'.$_}, @::button_args, -command=>$function_refs{$_}) -> pack(-side=>'left', -padx=>2); &::manage($button, "button"); $::balloon->attach($button, -msg=>$$::help{"plotter_".$_},); }; ## ----- frame containing the scrolling output buffer my $output_frame = $plot_frame -> Frame(-borderwidth=>0) -> pack(-pady=>4, -padx=>4, -expand=>1, -fill=>'both'); $plotter_values{output_box} = $output_frame -> Scrolled('Text', qw/-scrollbars e -height 7 -wrap word/); $plotter_values{output_box}->Subwidget("yscrollbar")->configure(-background=>$::colors{background}); $plotter_values{output_box}->pack(qw/-side left -expand 1 -fill both/); $plotter_values{output_box}->configure(qw/-state disabled/); }; sub command { &write_command($_[0]); &send_command; }; sub write_command { $plotter_values{command} = $_[0]; }; sub send_command { return if ($plotter_values{command} =~ /^\s*$/); ifeffit($plotter_values{command}); $plotter_history[$#plotter_history] = $plotter_values{command}; push @plotter_history, ''; $plotter_pointer = $#plotter_history; $plotter_values{command} = ''; my $string; map {$string .= Ifeffit::get_echo().$/} (0..Ifeffit::get_scalar('&echo_lines')); return if ($string =~ /^\s*$/); $plotter_values{output_box} -> configure(qw/-state normal/); $plotter_values{output_box} -> insert('end', $string); $plotter_values{output_box} -> yview('end'); $plotter_values{output_box} -> configure(qw/-state disabled/); }; sub history { $plotter_pointer += $_[0]; ($plotter_pointer < 0) and ($plotter_pointer = 0); ($plotter_pointer > $#plotter_history) and ($plotter_pointer = $#plotter_history); write_command($plotter_history[$plotter_pointer]); }; sub read_data { require Cwd; local $Tk::FBox::a; local $Tk::FBox::b; my $path = $::default_filepath || Cwd::cwd(); my $types = [['Data files', '.dat' ], ['All Files', '*', ],]; my $fname = $::top -> getOpenFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => $$::labels{'save_dialog'}); return 0 unless $fname; ($path !~ /\/$/) and $path .= '/'; $fname =~ s/$path//; write_command("read_data(file=$fname, type=raw, group=my)"); }; sub cursor { &command('cursor'); &command('echo (X ,Y) of the selected point:'); &command('print cursor_x cursor_y'); }; ## need to build a zoom stack which gets emptied with every newplot sub zoom { &command('zoom'); }; sub unzoom { my $string = "Unzooming is not yet available.$/"; $plotter_values{output_box} -> configure(qw/-state normal/); $plotter_values{output_box} -> insert('end', $string); $plotter_values{output_box} -> yview('end'); $plotter_values{output_box} -> configure(qw/-state disabled/); }; sub plot_with_Ifeffit { my ($x, $y, $newplot, $id, $group, $key) = @_; unless (@$x and @$y) { $::top -> messageBox(-icon => 'error', -message => "You have not made a calculation yet!", -title => 'Atoms: Error', -type => 'OK'); return; }; ifeffit('set &screen_echo = 0'); ifeffit('macro; cursor; print cursor_x corsor_y; end macro'); put_scalar("foo", 5); $group = $$group || "my"; put_array($group.'.x', $x); put_array($group.'.y', $y); my $args = ''; SWITCH: { ((lc($id) eq 'powder') and ($newplot)) and do { $args = "xlabel=2theta, ylabel=intensity, title=\"Powder simulation\", key=$key"; last SWITCH; }; ((lc($id) eq 'powder') and (not $newplot)) and do { $args = "key=$key"; last SWITCH; }; ((lc($id) eq 'dafs') and ($newplot)) and do { $args = "xlabel=energy, ylabel=intensity, title=\"DAFS simulation\", key=$key"; last SWITCH; }; ((lc($id) eq 'dafs') and (not $newplot)) and do { $args = "key=$key"; last SWITCH; }; }; my $string = ($newplot) ? "newplot($group.x, $group.y, $args)" : "plot($group.x, $group.y, $args)"; &write_command($string); &send_command(); }; sub saveplot { my ($format, $fname) = @_; my $dev; SWITCH: { (lc($format) eq 'gif') and do { $dev = '/gif'; last SWITCH; }; (lc($format) eq 'ps') and do { $dev = '/cps'; last SWITCH; }; $dev = '/gif'; }; my $path = $::default_filepath || Cwd::cwd(); my $types = [[uc($format), ".".lc($format) ], ['All Files', '*', ],]; my $file = $::top -> getSaveFile(-defaultextension=>'inp', -filetypes=>$types, #(not $is_windows) ? #(-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$fname, -title => $$::labels{'save_dialog'}); if ($file) { ifeffit("plot(device=\"$dev\", file=\"$file\")\n"); ifeffit("plot(device=\"/xserve\", file=\"\")\n"); }; }; 1; __END__ horae-071~svn536/attic/scripts/Tk/Dafs.pm0000755000175000017500000007256110351534505017243 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## DAFS notecard module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Dafs; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader Xray::Tk::Utils); @EXPORT_OK = qw(dafs); $cvs_info = '$Id: Dafs.pm,v 1.8 2001/09/22 00:54:23 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; require Tk; require Xray::Atoms; use Xray::ATP; use Xray::Scattering; ($::ifeffit_exists) && require Xray::Tk::Plotter; use Xray::Tk::Utils; #use Ifeffit qw(ifeffit); use constant PI => 3.14159265358979323844; use constant RE => 0.00002817938; use constant HBARC => 1973.27053324; use File::Basename qw(dirname); my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); ### >> dafs control panel ###################################################################### ######### ######################## ######### Notecard containing DAFS keywords ######################## ######### ######################## ###################################################################### my %dafs_values = ('h' => 0, # miller indeces 'k' => 0, # 'l' => 0, # 'emin' => 300, # energy grid 'emax' => 500, # 'estep' => 15, # 'table' => 'cl', # default data resource ##'edge' => '', # initial edge symbol 'progress' => 152, # y size of progress meter 'canvas' => 282, # x size of plot canvas 'npoints' => 12, # number of points in calc. 'atp' => 'dafs', 'thickness' => 1, 'plot_group' => '', ); ## widgets: my ($dafs_progress, $dafs_done, $dafs_todo, $dafs_plot, $dafs_data, @dafs_tics, $dafs_title, %dafs_buttons, @dafs_calculation); use vars qw(@dafs_x @dafs_y); @dafs_x = (); @dafs_y = (); ## array for passing to parse_atp my ($dafs_frame, $menubar); my $dafs_running = 0; ##my $up_img = File::Spec->catfile($::xtal_dir, 'up.xbm'); ##my $dn_img = File::Spec->catfile($::xtal_dir, 'dn.xbm'); sub dafs { ##$dafs_frame = $_[0] -> Frame() -> pack(-fill=>'x'); $dafs_frame = $::pages{DAFS} -> Frame() -> pack(-fill=>'x'); ## ---- menubar ----------- $menubar = $dafs_frame -> Frame(-borderwidth=>2, -relief=>'ridge',) -> pack(-anchor=>'nw', -fill=>'x', -pady=>4, -padx=>4); my $file_menu = $menubar -> Menubutton(@::file_menubutton) -> pack(-side=>'left'); &::manage($file_menu, "menu"); my $this = $file_menu -> command(-label=>$$::labels{load_input}, @::menu_args, -command=>\&::load_input, -accelerator=>'Control+o', ); &::manage($this, "menu"); ($::LWP_simple_exists) and do { $this = $file_menu -> command(-label=>$$::labels{load_adb}, @::menu_args, -command=>\&::load_adb, ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{download_adb}, @::menu_args, -command=>\&::download_adb, ); &::manage($this, "menu"); }; my $recent = $file_menu -> cascade(-label=>"Recent files", @::menu_args, -tearoff=>0,); &::manage($recent, "menu"); push @::recent_registry, $recent; foreach my $f (@::recent_files) { $recent -> command(-label=>$f, -command=>sub{&::load_input($f, 1)}); }; my $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{save_input}, @::menu_args, -command=>\&::save_input, -accelerator=>'Control+s', ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{save_dafs_data}, @::menu_args, -command=>[\&save_dafs, 'dat'],); &::manage($this, "menu"); unless ($::ifeffit_exists) { $this = $file_menu -> command(-label=>$$::labels{save_dafs_ps}, @::menu_args, -command=>[\&save_dafs, 'ps'],); &::manage($this, "menu"); }; ## $sep = $file_menu -> separator(); ## &::manage($sep, "separator"); ## $this = $file_menu -> command(@::apt_args); ## &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{quit}, @::menu_args, -command=>\&::quit_tkatoms, -accelerator=>'Control+q', ); &::manage($this, "menu"); my $clear_menu = $menubar -> Menubutton(-text=>$$::labels{clear_menu}, @::menu_args) -> pack(-side=>'left'); &::manage($clear_menu, "menu"); $this = $clear_menu -> command(-label=>$$::labels{clear_dafs}, @::menu_args, -command=>\&clear_dafs); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{clear_lattice}, @::menu_args, -command=>\&::clear_lattice); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{clear_all}, @::menu_args, -command=>sub{&clear_dafs; &::clear_lattice}); &::manage($this, "menu"); if ($::ifeffit_exists) { my $plot_menu = $menubar -> Menubutton(-text=>$$::labels{plot_menu}, @::menu_args) -> pack(-side=>'left'); &::manage($plot_menu, "menu"); $this = $plot_menu -> command(-label=>$$::labels{newplot}, @::menu_args, -command=>\&newplot,); &::manage($this, "menu"); $this = $plot_menu -> command(-label=>$$::labels{overplot}, @::menu_args, -command=>\&overplot,); &::manage($this, "menu"); $this = $plot_menu -> command(-label=>$$::labels{plotgif}, @::menu_args, -command=>[\&saveplot, 'gif', 'dafs'],); &::manage($this, "menu"); $this = $plot_menu -> command(-label=>$$::labels{plotps}, @::menu_args, -command=>[\&saveplot, 'ps', 'dafs'],); &::manage($this, "menu"); }; my $help_menu = $menubar -> Menubutton(@::help_menubutton) -> pack(-side=>'right'); &::set_help_menu($help_menu); my $pref_menu = $menubar -> Menubutton(@::pref_menubutton) -> pack(-side=>'right'); &::set_pref_menu($pref_menu); &::manage($help_menu, "menu"); &::manage($pref_menu, "menu"); ## Descripton my $top_frame = $dafs_frame -> Frame() -> pack(); my $label_frame = $top_frame -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-pady=>0, -side=>'left'); my $dafs_label = $label_frame -> Label(-text=>$$::labels{'dafs_description'}, @::header_args, ) -> pack(); &::manage($dafs_label, "header"); my $dframe = $dafs_frame -> Frame() -> pack(-fill=>'x', -pady=>2); ## ---- frame with reflection widgets ------------------------- my $dfleft = $dframe -> Frame() -> pack(-side=>'left', -padx=>0, -pady=>0, -anchor=>'n'); my $dfhkl = $dfleft -> LabFrame(-label=>$$::labels{reflection}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2,) -> pack(-side=>'top', -pady=>2, -padx=>2); $::balloon->attach(($dfhkl->children)[1], -msg=>$$::help{reflection},); &::manage($dfhkl, "labframe"); my $up_bitmap = "#define up_width 14 #define up_height 13 static unsigned char up_bits[] = { 0xc0, 0x00, 0xc0, 0x00, 0xe0, 0x01, 0xe0, 0x01, 0xf0, 0x03, 0xf0, 0x03, 0xf8, 0x07, 0xf8, 0x07, 0xfc, 0x0f, 0xfc, 0x0f, 0xfe, 0x1f, 0xfe, 0x1f, 0x00, 0x00};"; my $up_img = $dfhkl -> Bitmap('up', -data=>$up_bitmap, -foreground=>$::colors{entry}); my $dn_bitmap = "#define dn_width 14 #define dn_height 13 static unsigned char dn_bits[] = { 0xfe, 0x1f, 0xfe, 0x1f, 0xfc, 0x0f, 0xfc, 0x0f, 0xf8, 0x07, 0xf8, 0x07, 0xf0, 0x03, 0xf0, 0x03, 0xe0, 0x01, 0xe0, 0x01, 0xc0, 0x00, 0xc0, 0x00, 0x00, 0x00};"; my $dn_img = $dfhkl -> Bitmap('dn', -data=>$dn_bitmap, -foreground=>$::colors{entry}); my $dcol = 0; foreach my $m ('h', 'k', 'l') { $this = $dfhkl -> Label(-text=>$m, -font=>$::fonts{header}, -foreground=>$::colors{label}) -> grid(-column=>$dcol, -row=>1); &::manage($this, "label"); my $up = $dfhkl -> Button(#-text=>"^", @::button_args, -command=>sub{++$dafs_values{$m}}, -image => $up_img, ) -> grid(-column=>$dcol, -row=>2); $::balloon -> attach($up, -msg=>$$::help{reflection_up}); &::manage($up, "button"); $this = $dfhkl -> Entry(-textvariable=>\$dafs_values{$m}, @::entry_args, -width=>3, -justify=>'center', -relief=>'sunken') -> grid(-column=>$dcol, -row=>3); &::manage($this, "entry"); my $dn = $dfhkl -> Button(#-text=>"v", @::button_args, -command=>sub{--$dafs_values{$m}}, -image => $dn_img, ) -> grid(-column=>$dcol, -row=>4); $::balloon -> attach($dn, -msg=>$$::help{reflection_dn}); &::manage($dn, "button"); ++$dcol; }; my $atp_frame = $dfleft -> Frame() -> pack(-side=>'bottom', -pady=>1); my $atp_button = $atp_frame -> Optionmenu(-textvariable => \$dafs_values{'atp'}, -background => $::colors{'entry'}, -activeforeground => $::colors{'label'}, -activebackground => $::colors{'entry'}, -width=>6, -font=>$::fonts{'label'}, -relief=>'groove') -> pack(-side=>'right'); &::manage($atp_button, "menu"); my $atp_label = $atp_frame -> Label(-text=>$$::labels{outfiles}, @::label_args) -> pack(-side=>'left'); $::balloon->attach($atp_label, -msg=>$$::help{'output_files'},); &::manage($atp_label, "label"); foreach my $e (@::atpfiles) { if ($e =~ /dafs/i) { $this = $atp_button -> command(-label => $e, @::menu_args, -command=>sub{$dafs_values{'atp'}=$e;}); &::manage($this, "menu"); }; }; my $thickness_frame = $dfleft -> Frame() -> pack(-side=>'bottom', -pady=>1); my $thickness_label = $thickness_frame -> Label(-text=>$$::labels{thickness}, @::label_args) -> pack(-side=>'left'); $::balloon->attach($thickness_label, -msg=>$$::help{'thickness'},); &::manage($thickness_label, "label"); my $thickness_entry = $thickness_frame -> Entry(-textvariable=>\$dafs_values{thickness}, @::entry_args, -width=>6, -relief=>'sunken') -> pack(-side=>'left'); &::manage($thickness_entry, "entry"); my $angstrom_label = $thickness_frame -> Label(-text=>'A', @::label_args) -> pack(-side=>'left'); &::manage($angstrom_label, "label"); ## ------------------------------------------------------------- ## ---- frame with energy grid and data resource widgets ------- my $dfright = $dframe -> Frame() -> pack(-side=>'left', -padx=>0, -pady=>2, -anchor=>'n'); $dcol = 0; my $dfenergy = $dfright -> LabFrame(-label=>$$::labels{energy_grid}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2) -> pack(-side=>'top', -padx=>0, -anchor=>'n'); &::manage($dfenergy, "labframe"); foreach my $e ('emin', 'emax', 'estep') { my $label = $dfenergy -> Label(-text=>$$::labels{$e}, @::label_args) -> grid(-column=>$dcol, -row=>1); $::balloon -> attach($label, -msg=>$$::help{$e}); &::manage($label, "label"); my $entry = $dfenergy -> Entry(-textvariable=>\$dafs_values{$e}, @::entry_args, -width=>6, -justify=>'center', -relief=>'sunken') -> grid(-column=>$dcol, -row=>2); &::manage($entry, "entry"); ++$dcol; }; $::balloon->attach(($dfenergy->children)[1], -msg=>$$::help{energy_grid},); my %dafs_resource_button; my $dfresource = $dfright -> LabFrame(-label=>$$::labels{data_resources}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2) -> pack(-side=>'top'); $::balloon->attach(($dfresource->children)[1], -msg=>$$::help{data_resources},); &::manage($dfresource, "labframe"); my $dafs_resource_frame = $dfresource -> Scrolled("Text", -scrollbars=>'e', -height=>5, -width=>13, -relief=>'flat',) -> pack(); $dafs_resource_frame->Subwidget("yscrollbar")->configure(-background=>$::colors{background}); foreach my $resource (sort(Xray::Absorption->available)) { next if ($resource =~ /(elam|mcmaster|none)/i); my $r = lc($resource); $dafs_resource_button{lc($r)} = $dafs_resource_frame -> Radiobutton(-text => $resource, @::menu_args, -selectcolor=>$::colors{radio}, -variable=>\$::absorption_tables, -value=>$r, -justify=>'left', -command=>sub{ Xray::Absorption->load($r); $::absorption_tables = $r; }); &::manage($dafs_resource_button{lc($r)}, "radio"); $dafs_resource_frame -> windowCreate('end', -window=>$dafs_resource_button{lc($r)}); $dafs_resource_frame -> insert('end', $/); $::balloon->attach($dafs_resource_button{lc($r)}, -msg=>$$::help{lc($r)}); } $dafs_resource_frame -> configure(-state=>'disabled'); ## ------------------------------------------------------------- my $dfrun = $dframe -> Frame() -> pack(-side=>'left', -pady=>2, -anchor=>'n'); my $dfrun_buttons = $top_frame -> Frame() -> pack(-side=>'right', -padx=>10, -pady=>0); my $dfrun_canvases = $dfrun -> Frame() -> pack(-side=>'bottom', -pady=>2); ## put buttons above canvas ## foreach my $s (qw/run_dafs save_dafs_data save_dafs_ps/) { ## $dafs_buttons{'run_dafs'} = do { my $button = $dfrun_buttons -> Button(-text=>$$::labels{'run_dafs'}, @::button_args, -borderwidth=>4, -command=>\&run_dafs) -> pack(-side=>'left', -padx=>2, -expand=>1 ); $::balloon -> attach($button, -msg=>$$::help{'run_dafs'}); &::manage($button, "button"); }; ## $dafs_progress = $dfrun_canvases ## -> Canvas(-width=>22, -height=>$dafs_values{'progress'}, ## -background=>$::colors{'todo'}) ## -> pack(-side=>'left', -anchor=>'e'); ## &::manage($dafs_progress, "canvas"); ## $::balloon -> attach($dafs_progress, -msg=>$$::help{'progress_meter'}); ## $dafs_done = $dafs_progress -> ## createRectangle(1, $dafs_values{'progress'}, 21, $dafs_values{'progress'}-1, ## -fill=>$::colors{'done'}, -tags=>"done"); ## &::manage($dafs_done, "progress"); ## ?????? ## ##push @::all_progress, $dafs_progress, "done"; ## $dafs_todo = $dafs_progress -> ## createRectangle(1,1,21, $dafs_values{'progress'}-1, ## -fill=>$::colors{'todo'}); $dafs_plot = $dfrun_canvases -> Canvas(-width=>$dafs_values{'canvas'}, -height=>$dafs_values{'progress'}, -background=>$::colors{'todo'} ) -> pack(-side=>'right', -anchor=>'w'); &::manage($dafs_plot, "canvas"); ##if ((defined $::plotting_hook) and $::plotting_hook) { $::balloon -> attach($dafs_plot, -msg=>$$::help{dafs_plot} . $/ . $$::help{plot_bindings}); ##} else { ## $::balloon -> attach($dafs_plot, -msg=>$$::help{dafs_plot}); ##}; $dafs_plot -> Tk::bind('', \&newplot); $dafs_plot -> Tk::bind('', \&overplot); $dafs_plot -> createRectangle(1,1,$dafs_values{'canvas'}, $dafs_values{'progress'},); # -fill=>$::colors{'todo'}); $dafs_plot -> createLine(36, 11, 36, $dafs_values{'progress'}-21); $dafs_plot -> createLine(36, $dafs_values{'progress'}-21, $dafs_values{'canvas'}-11, $dafs_values{'progress'}-21); $dafs_plot -> createText($dafs_values{'canvas'}/2, $dafs_values{'progress'}-5, -anchor=>'center', -font=>'Arial 10 normal', -text=>$$::labels{energy_axis}); $dafs_plot -> createText(qw/40 10 -anchor w -font/, 'Arial 10 normal', -text=>$$::labels{intensity_axis}); foreach my $i (0.25, 0.5, 0.75, 1) { tkatoms_make_tic(\$dafs_plot, $dafs_values{'canvas'}, $dafs_values{'progress'}, 'x', $i, 5); tkatoms_make_tic(\$dafs_plot, $dafs_values{'canvas'}, $dafs_values{'progress'}, 'y', $i, 5); }; }; sub newplot { require Xray::Tk::Plotter; my $key = join(" ", (map {sprintf "%d", $_} @{$::keywords->{'qvec'}})); &Xray::Tk::Plotter::plot_with_Ifeffit(\@dafs_x, \@dafs_y, 1, 'dafs', \$dafs_values{plot_group}, $key); }; sub overplot { require Xray::Tk::Plotter; my $key = join(" ", (map {sprintf "%d", $_} @{$::keywords->{'qvec'}})); &Xray::Tk::Plotter::plot_with_Ifeffit(\@dafs_x, \@dafs_y, 0, 'dafs', \$dafs_values{plot_group}, $key); }; ### > dafs subroutines ## -------------------------------------------------------------------- ## $dafs_running is an imperfect way of preventing problems from ## double clicking the run dafs button sub run_dafs { ($dafs_running) and return; $dafs_running = 1; @dafs_calculation = (); $::cell -> make( Occupancy=>1 ); undef $::keywords; $::keywords = Xray::Atoms -> new(); # read the lattice and core data $dafs_running = 0; &::validate_lattice(0); $dafs_running = 1; my $core_tag = $::site_entries[$::core_index]{'tag'}->get(); ($core_tag =~ /^\s*$/) and $core_tag = $::site_entries[$::core_index]{'elem'}->get(); $::keywords -> make('core'=>$core_tag); # get reflection my ($h, $k, $l) = map {int} ($dafs_values{'h'}, $dafs_values{'k'}, $dafs_values{'l'}); $::keywords -> make('thickness'=>$dafs_values{'thickness'}); unless ($h or $k or $l) { $dafs_running = 0; die $$::messages{'no_reflection'}.$/; }; $::keywords -> make('qvec'=> $h, $k, $l); # get central atom element my ($central, $xc, $yc, $zc) = $::cell -> central($::keywords->{'core'}); # get edge $::keywords->make('edge' => $::atoms_values{'edge'});; $dafs_running = 0; $::keywords->set_edge($::cell, 1); $dafs_running = 1; $::atoms_values{'edge'} = $::keywords->{'edge'}; # energy grid my ($e0, $emin, $emax, $estep, $npoints); ($e0, $emin, $emax, $estep, $npoints) = dafs_set_grid($central, $::keywords->{'edge'}, $dafs_values{'emin'}, $dafs_values{'emax'}, $dafs_values{'estep'}); $::keywords -> make('emin'=>$emin, 'emax'=>$emax, 'estep'=>$estep); ($dafs_values{'emin'}, $dafs_values{'emax'}, $dafs_values{'estep'}, $dafs_values{'npoints'}) = ($e0-$emin, $emax-$e0, $estep, $npoints); my ($e, $cnt) = ($emin, 0); # finish up cell $dafs_running = 0; $::keywords -> verify_keywords($::cell, \@::sites, 1); $dafs_running = 1; # cache f0 and phases my (%fnot, @phase, @dwf); &dafs_set_cache($::cell, \%fnot, \@phase, \@dwf, $h, $k, $l); # clean up previous plot ## update_progress_bar(\$dafs_progress, \$dafs_done, \$dafs_todo, ## 0, $dafs_values{'progress'}); $dafs_plot -> delete($dafs_data); $dafs_plot -> delete($dafs_title); @dafs_tics = map {$dafs_plot -> delete($_)} @dafs_tics; # calculate my (%fp, %fpp, $r, $i, $la, %mu, $mutot, @plot); my ($contents) = $::cell -> attributes("contents"); (Xray::Absorption -> current_resource =~ /$::meta{absorption_tables}/i) or do { $::meta{absorption_tables} = grep (/CL/, Xray::Absorption -> available()) ? "CL" : "Henke"; Xray::Absorption -> load($::meta{absorption_tables}); }; (Xray::Absorption->current_resource =~ /\b(Henke|Chantler|CL|Sasaki)\b/i) or do { $::meta{absorption_tables} = grep (/CL/, Xray::Absorption -> available()) ? "CL" : "Henke"; Xray::Absorption -> load($::meta{absorption_tables}); }; my ($min, $max) = (100000, 0); ## normalization terms for Lorentz-Absorption correction ($::keywords->{thickness} > 0) or ($::keywords->{thickness} = 1); my $lambda = 2*PI*HBARC / $e; my $dsp = $::cell -> d_spacing($h, $k, $l); my $sinthnot = $lambda / (2 * $::cell -> d_spacing($h, $k, $l)); my $munot = Xray::Atoms::xsec($::cell, $central, $e); $munot *= 10e-8; #undef $dens; my $absnot = (1 - exp(-2*$::keywords->{thickness}*$munot/$sinthnot)) / (2*$munot); $sinthnot = sin(2*asin($sinthnot)); my $sinth; ## ------------------------------------------------------------------------ ## cache all anomalous scattering values for this calculation foreach my $s (@{$contents}) { my ($el) = $ {$$s[3]} -> attributes('Element'); next if exists $fp{$el}; $fp{$el} = []; }; my $ee = $e; my @energies = (); while ($ee < $emax) { push @energies, $ee; $ee += $estep; }; my $foo = 0; foreach my $l (keys %fp) { @{$fp{$l}} = Xray::Absorption -> cross_section($l, \@energies, 'f1'); @{$fpp{$l}} = Xray::Absorption -> cross_section($l, \@energies, 'f2'); my $factor = Xray::Absorption -> get_conversion($l); my $weight = Xray::Absorption -> get_atomic_weight($l); foreach my $i (0 .. $#energies) { my $lambda = 2 * PI * HBARC / $energies[$i]; $ {$mu{$l}}[$i] = 2*RE * $lambda * $ {$fpp{$l}}[$i] * 0.6022045 * 1e8 * $factor / $weight; }; ##@{$mu{$_}} = Xray::Absorption -> cross_section($_, \@energies, 'xsec'); }; my @total = Xray::Atoms::xsec($::cell, $central, \@energies); ## ------------------------------------------------------------------------ my $pt = 0; while ($e < $emax) { ($r, $i) = (0,0); ## clear these at each energy my $counter = 0; $mutot = 0; $lambda = 2*PI*HBARC / $e; $sinth = $lambda / (2 * $dsp); foreach my $s (@{$contents}) { my ($el, $sym, $occ, $id) = $ {$$s[3]} -> attributes('Element', 'CromerMann', 'Occupancy', 'Id'); my $phase = $phase[$counter]; my $dwf = $dwf[$counter]; my $fone = $fnot{$sym} + $ {$fp{$el}}[$pt]; my $ftwo = $ {$fpp{$el}}[$pt]; ## do the complex arithmatic by hand $r += $occ * $dwf * ($fone * cos($phase) - $ftwo * sin($phase)); $i += $occ * $dwf * ($fone * sin($phase) + $ftwo * cos($phase)); $mutot += $occ * $ {$mu{$el}}[$pt]; ++$counter; }; ## Lorentz and absoprtion correction ##my ($total, $density) = map {sprintf "%8.2f", $_} ## Xray::Atoms::xsec($::cell, $central, $e); $total[$pt] *= 10e-8; $la = (1 - exp(-2*$::keywords->{thickness}*$total[$pt]/$sinth)) / (2*$total[$pt]); $la /= $absnot; $sinth = sin(2*asin($sinth)); $la *= ($emin**3 * $sinthnot) / ($e**3 * $sinth); my $this_energy = [$e, $r, $i, $la]; my $as = $la*($r**2 + $i**2); my $this_point = [$e, $as]; ($as > $max) and $max = $as; ($as < $min) and $min = $as; #print join(" ", $e, $r, $i), $/; push @dafs_calculation, $this_energy; push @plot, $this_point; ++$cnt; ## ($cnt % 10) or ## update_progress_bar(\$dafs_progress, \$dafs_done, \$dafs_todo, ## $cnt/$dafs_values{'npoints'}, ## $dafs_values{'progress'}); $e += $estep; # increment energy ++$pt; }; ## if ($::convolve_dafs) { do a convolution }; ## update_progress_bar(\$dafs_progress, \$dafs_done, \$dafs_todo, ## 1, $dafs_values{'progress'}); ($min, $max) = (int(0.9*$min), int(1.1*$max)); my $yspan = ($max-$min) || (0.1); my $espan = ($emax-$emin); my @to_plot; @dafs_x = (); @dafs_y = (); foreach my $p (@plot) { my ($x,$y) = @$p; push @dafs_x, $x; # for external plot push @dafs_y, $y; # ($x, $y) = ((($x-$emin)/$espan), (($y-$min)/$yspan)); # fractional ($x, $y) = tkatoms_fraction2canvas($dafs_values{canvas}, $dafs_values{progress},$x, $y); # on canvas push @to_plot, $x, $y; # integers }; $dafs_data = $dafs_plot -> createLine(@to_plot, -fill=>$::colors{'plot'}); foreach my $i (0..4) { my $f = $i * 0.25; my @font = ('-font', 'Arial 9 normal'); # x tics my ($xp, $yp) = tkatoms_fraction2canvas($dafs_values{canvas}, $dafs_values{progress},$f, 0); $dafs_tics[$i] = $dafs_plot -> createText($xp, $yp+8, qw/-anchor center/, -text=>int($emin+$f*$espan), @font); # y tics next unless $i; # 1st y label overlaps 1st x label ($xp, $yp) = tkatoms_fraction2canvas($dafs_values{canvas}, $dafs_values{progress},0,$f); $dafs_tics[$i+5] = $dafs_plot -> createText($xp-30, $yp, qw/-anchor w/, -text=>int($min+$f*$yspan), @font); }; my $title = ucfirst($central) . " " . ucfirst($dafs_values{'edge'}) . " (" . join(" ", $h, $k, $l) . ")"; $dafs_title = $dafs_plot -> createText(200, 15, -text=>$title); $dafs_values{plot_group} = join("", $central, $h, $k, $l); $dafs_running = 0; }; ## ref to canvas, 'x' or 'y', percentage of full span, height in ## pixels of tic sub dafs_make_tic { my ($canvas, $axis, $value, $size) = @_; my ($x1, $y1, $x2, $y2); if ($axis eq 'x') { $value *= ($dafs_values{'canvas'}-36-11); $x1 = int($value)+36; $y1 = $dafs_values{'progress'}-21; $x2 = int($value)+36; $y2 = $dafs_values{'progress'}-21-$size; } else { $value *= $dafs_values{'progress'}-21-11; $value = $dafs_values{'progress'}-21-11-int($value); $x1 = 36; $y1 = $value+11; $x2 = 36+$size; $y2 = $value+11; }; $$canvas -> createLine($x1, $y1, $x2, $y2); 1; } sub dafs_fraction2canvas { my ($x, $y) = @_; $x = $x*($dafs_values{'canvas'}-36-11) + 36; $y *= $dafs_values{'progress'}-16-11; $y = $dafs_values{'progress'}-16-11 - $y + 11; return (sprintf("%d", $x), sprintf("%d", $y)); }; ## turn relative bounds into absolute bounds, and do error checking sub dafs_set_grid { my ($central, $edge, $emin, $emax, $estep) = @_; my $e0 = Xray::Absorption -> get_energy($central, $edge); $emin ||= 300; $emax ||= 500; ($emin, $emax) = ($e0-$emin, $e0+$emax); $estep ||= 15; ($estep <= 0) and $estep = 15; # some error checking ($emin > $emax) and ($emin, $emax) = ($emax, $emin); my $npoints = int(($emax - $emin)/$estep) + 1; return ($e0, $emin, $emax, $estep, $npoints); } ## my (%fnot, @phase); ## &dafs_set_cache($::cell, \%fnot, \@phase, $h, $k, $l); sub dafs_set_cache { my ($cell, $r_fnot, $r_phase, $r_dwf, $h, $k, $l) = @_; my ($contents) = $cell -> attributes("contents"); my $counter = 0; my $d = $cell -> d_spacing($h, $k, $l); foreach my $s (@{$contents}) { my ($e, $v, $b, $bx, $by, $bz) = $ {$$s[3]} -> attributes('Element', 'Valence', 'B', 'Bx', 'By', 'Bz'); ##--## ($bx, $by, $bz) = &dafs_interpret_dwf($bx, $by, $bz); ## print join(" ", $b, $/); my $sym = Xray::Scattering->get_valence($e, $v); $ {$$s[3]} -> make('CromerMann'=>$sym); $$r_fnot{$sym} = Xray::Scattering->get_f($sym, $d); $$r_phase[$counter] = $$s[0] * $h + $$s[1] * $k + $$s[2] * $l; $$r_phase[$counter] *= 2*PI; $$r_dwf[$counter] = $b * ($h**2 + $k**2 + $l**2); ##--## $$r_dwf[$counter] = $bx*$h**2 + $by*$k**2 + $bz*$l**2; ## is this right? or should it be -1/2 for when the structure ## factor gets squared $$r_dwf[$counter] = exp(-1 * $$r_dwf[$counter]); ++$counter; }; }; sub dafs_interpret_dwf { my ($bx, $by, $bz) = @_; my $epsi = $Xray::Atoms::epsilon; my $default = 0; if ($bx > $epsi) { $default = $bx; } elsif ($by > $epsi) { $default = $by; } elsif ($bz > $epsi) { $default = $bz; }; ($bx < $epsi) and $bx = $default; ($by < $epsi) and $by = $default; ($bz < $epsi) and $bz = $default; return ($bx, $by, $bz); }; sub update_progress_bar { my ($canvas, $done, $todo, $percent, $scale) = @_; --$scale; ($percent > 1) and $percent = 1; ($percent < 0) and $percent = 0; my $h = int($percent*$scale); $h = $scale - $h; my $hp = $h+1; ($hp > $scale) and $hp = $scale; $$canvas ->delete($$done); $$canvas ->delete($$todo); $$done = $$canvas -> createRectangle(1, $hp, 21, $scale, -fill=>$::colors{'done'}); $$todo = $$canvas -> createRectangle(1, 1, 21, $h, -fill=>$::colors{'todo'}); $::top->update; }; sub save_dafs { my $ext = $_[0]; (@dafs_calculation) or die $$::dialogs{'no_calculation'}.$/; my $showall = ($ext eq 'dat') ? 'YES' : 'NO'; require Cwd; my $path = $::default_filepath || Cwd::cwd(); my $fname = join("", 'dafs_', (map {sprintf "%d", $_} @{$::keywords->{'qvec'}}), ".", $ext); my $types = [['Dat files', '.dat'], ['All Files', '*', ],]; my $ofile = $::top -> getSaveFile(-filetypes=>$types, -initialdir=>$path, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>$fname, -title => $$::labels{'save_dialog'}); return 0 unless $ofile; $::default_filepath = dirname($ofile); if ($ext eq 'dat') { # save data using dafs.atp my $contents = ""; $::keywords->make('identity'=>"TkAtoms $Xray::Atoms::VERSION"); my ($ofname, $is_feff) = parse_atp($dafs_values{'atp'}, $::cell, $::keywords, \@dafs_calculation, \@::neutral,\$contents); open (OUT, ">".$ofile) or die $$Xray::Atoms::messages{cannot_write} . $ofile . $/; print OUT $contents; close OUT; } else { # save canvas as postscript $dafs_plot->postscript(-file=>$ofile); }; } sub clear_dafs { $dafs_values{'h'} = 0; $dafs_values{'k'} = 0; $dafs_values{'l'} = 0; $dafs_values{'emin'} = 300; $dafs_values{'emax'} = 500; $dafs_values{'estep'} = 15; ##$dafs_values{'edge'} = ''; ##update_progress_bar(\$dafs_progress, \$dafs_done, \$dafs_todo, ## 0, $dafs_values{'progress'}); $dafs_plot -> delete($dafs_data); $dafs_plot -> delete($dafs_title); @dafs_tics = map {$dafs_plot -> delete($_)} @dafs_tics; 1; }; sub asin { atan2($_[0], sqrt(1 - $_[0] * $_[0])) }; 1; __END__ horae-071~svn536/attic/scripts/Tk/Absorption.pm0000755000175000017500000004576510103452650020507 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Absorption notecard module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Absorption; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(absorption); $cvs_info = '$Id: Absorption.pm,v 1.6 2001/09/20 17:53:14 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; use Tk; require Xray::Atoms; use Xray::ATP; use File::Basename qw(dirname); use constant EPSILON => 0.00001; my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); $$::labels{edge_energy} = 'Edge energy:'; $$::help{edge_energy} = 'Blah blah blah'; my ($abs_frame, $menubar); my ($abs_units, %absorption_label, %absorption_calculation, %absorption_entry, %absorption_widgets); ###################################################################### ######### ################## ######### Notecard containing Absorption keywords ################## ######### ################## ###################################################################### sub absorption { #$abs_frame = $_[0] -> Frame() -> pack(-fill=>'x'); $abs_frame = $::pages{Absorption} -> Frame() -> pack(-fill=>'x'); ## ---- menubar ----------- $menubar = $abs_frame -> Frame(-borderwidth=>2, -relief=>'ridge',) -> pack(-anchor=>'nw', -fill=>'x', -pady=>4, -padx=>4); my $file_menu = $menubar -> Menubutton(@::file_menubutton) -> pack(-side=>'left'); &::manage($file_menu, "menu"); my $this = $file_menu -> command(-label=>$$::labels{load_input}, @::menu_args, -command=>\&::load_input, -accelerator=>'Control+o', ); &::manage($this, "menu"); ($::LWP_simple_exists) and do { $this = $file_menu -> command(-label=>$$::labels{load_adb}, @::menu_args, -command=>\&::load_adb, ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{download_adb}, @::menu_args, -command=>\&::download_adb, ); &::manage($this, "menu"); }; my $recent = $file_menu -> cascade(-label=>"Recent files", @::menu_args, -tearoff=>0,); &::manage($recent, "menu"); push @::recent_registry, $recent; foreach my $f (@::recent_files) { $recent -> command(-label=>$f, -command=>sub{&::load_input($f, 1)}); }; my $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{save_input}, @::menu_args, -command=>\&::save_input, -accelerator=>'Control+s', ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{'save_absorption'}, @::menu_args, -command=>\&save_absorption,); &::manage($this, "menu"); ## $sep = $file_menu -> separator(); ## &::manage($sep, "separator"); ## $this = $file_menu -> command(@::apt_args); ## &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{quit}, @::menu_args, -command=>\&::quit_tkatoms, -accelerator=>'Control+q', ); &::manage($this, "menu"); my $clear_menu = $menubar -> Menubutton(-text=>$$::labels{'clear_menu'}, @::menu_args) -> pack(-side=>'left'); &::manage($clear_menu, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_absorption'}, @::menu_args, -command=>\&clear_absorption); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_lattice'}, @::menu_args, -command=>\&::clear_lattice); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_all'}, @::menu_args, -command=>sub{&clear_absorption; &::clear_lattice}); &::manage($this, "menu"); my $data_menu = $menubar -> Menubutton(-text=>$$::labels{'data_menu'}, @::menu_args) -> pack(-side=>'left'); &::manage($data_menu, "menu"); ## $this = $data_menu -> ## command(-label=>$$::labels{'dump'}, @::menu_args, ## -command=>[\&::display_in_frame, $::top, '', 0], ## -accelerator=>'Control+d', ); ## &::manage($this, "menu"); $abs_units = 'cm^-1'; my $abs_units_menu = $data_menu -> cascade(-label=>$$::labels{abs_units}, -tearoff=>0, -foreground=>$::colors{'label'}, ); &::manage($abs_units_menu, "menu"); foreach my $units ('cm^-1', 'mic.') { my $this = $abs_units_menu -> radiobutton(-label => $units, @::menu_args, -selectcolor=>$::colors{button}, -variable=>\$abs_units, -value=>$units, -command=>[\&swap_absorption, $units], ); &::manage($this, "menu"); &::manage($this, "radio"); }; my $abs_abs_data = $data_menu -> cascade(-label=>$$::labels{data_resources}, -tearoff=>0, -foreground=>$::colors{'label'}, ); &::manage($abs_abs_data, "menu"); my %abs_menu_abs_button; foreach my $resource (sort(Xray::Absorption->available)) { my $r = lc($resource); next if ($r eq 'none'); $abs_menu_abs_button{lc($r)} = $abs_abs_data -> radiobutton(-label => $resource, @::menu_args, -selectcolor=>$::colors{button}, -variable=>\$::meta{absorption_tables}, -value=>$r, -command=>sub{ Xray::Absorption->load($r); $::meta{absorption_tables} = $r; }); &::manage($abs_menu_abs_button{lc($r)}, "menu"); &::manage($abs_menu_abs_button{lc($r)}, "radio"); }; my $help_menu = $menubar -> Menubutton(@::help_menubutton) -> pack(-side=>'right'); &::set_help_menu($help_menu); my $pref_menu = $menubar -> Menubutton(@::pref_menubutton) -> pack(-side=>'right'); &::set_pref_menu($pref_menu); &::manage($help_menu, "menu"); &::manage($pref_menu, "menu"); ## ------------------------ ## Descripton my $top_frame = $abs_frame -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-pady=>2, -side=>'top'); my $abs_label = $top_frame -> Label(-text=>$$::labels{'absorption_description'}, @::header_args, ) -> pack(); &::manage($abs_label, "header"); ## ---- frames ------------ my $abframe = $abs_frame -> Frame() -> pack(-fill=>'x', -pady=>2); my $abf1 = $abframe -> Frame() -> pack(-side=>'left', -pady=>0); # results my $abf3 = $abframe -> Frame() -> pack(-side=>'right', -pady=>2); # gasses my $abf2 = $abframe -> Frame() # run button and resources -> pack(-side=>'right', -padx=>2, -anchor=>'n'); my $ablf = $abf3 -> LabFrame(-label=>$$::labels{fill_gases}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2) -> pack(-side=>'bottom', -padx=>5); $::balloon->attach(($ablf->children)[1], -msg=>$$::help{fill_gases},); &::manage($ablf, "labframe"); ## ------------------------ ## ---- frame contents ----- my $col = 0; foreach my $which ('nitrogen', 'argon', 'krypton') { my $label = $ablf -> Label(-text=>$$::labels{$which}, @::label_args,) -> grid(-column=>$col, -row=>0,); &::manage($label, "label"); my $scale = $ablf -> Scale(-from => 0, -to => 1, -orient => 'vertical', -resolution => 0.01, '-length' => 100, -sliderlength => 15, -command => [\&::set_gas, $which], #-variable => \$keywords->{$which}, -foreground => $::colors{label}, ) -> grid(-column=>$col++, -row=>1, -padx=>2); $absorption_widgets{$which} = $scale; &::manage($scale, "scale"); $::balloon->attach($label, -msg=>$$::help{$which},); }; my $absorption_button = $abf2 -> Button(-text=>$$::labels{'run_absorption'}, @::button_args, -command=>\&run_absorption, -borderwidth=>4, ) -> pack(-side=>"top"); $::balloon->attach($absorption_button, -msg=>$$::help{'run_absorption'},); &::manage($absorption_button, "button"); my $abrf = $abf2 -> LabFrame(-label=>$$::labels{data_resources}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2) -> pack(-side=>'bottom', -pady=>2, -padx=>5); $::balloon->attach(($abrf->children)[1], -msg=>$$::help{data_resources},); &::manage($abrf, "labframe"); my %absorption_resource_button; my $absorption_resource_frame = $abrf -> Scrolled("Text", -scrollbars=>'e', -height=>5, -width=>13, -relief=>'flat',) -> pack(-side=>"top"); $absorption_resource_frame->Subwidget("yscrollbar")->configure(-background=>$::colors{background}); foreach my $resource (sort(Xray::Absorption->available)) { my $r = lc($resource); next if ($r eq 'none'); $absorption_resource_button{lc($r)} = $absorption_resource_frame -> Radiobutton(-text => $resource, @::menu_args, -selectcolor=>$::colors{radio}, -variable=>\$::meta{absorption_tables}, -value=>$r, -justify=>'left', -command=>sub{ Xray::Absorption->load($r); $::meta{absorption_tables} = $r; }); &::manage($absorption_resource_button{lc($r)}, "radio"); $absorption_resource_frame -> windowCreate('end', -window=>$absorption_resource_button{lc($r)}); $absorption_resource_frame -> insert('end', $/); $::balloon->attach($absorption_resource_button{lc($r)}, -msg=>$$::help{lc($r)}); } $absorption_resource_frame -> configure(-state=>'disabled'); my $aben = $abf2 -> Frame(-borderwidth=>2) -> pack(-side=>'bottom', -pady=>4); #, -padx=>5); my $aben_lab = $aben -> Label(-text=>$$::labels{absen}, @::label_args) -> pack(-side=>'left', -pady=>2); &::manage($aben_lab, "label"); $::balloon->attach($aben_lab, -msg=>$$::help{absen}); my $aben_ent = $aben -> Entry(-textvariable=>\$absorption_calculation{absen}, -font=>$::fonts{label}, -width=>9, -justify=>'center') -> pack(-side=>'right', -pady=>2); &::manage($aben_ent, "entry"); my $absorption_row = 0; ## 'edge_energy', foreach my $w ('total_abs', 'edge_step', 'density', 'mcmaster_corr', 'i0_corr', 'self_sigma', 'sum_sigma', 'self_amp') { $absorption_calculation{$w} = 0; $absorption_label{$w} = $abf1 -> Label(-text=>$$::labels{$w}, @::label_args, -height=>0.7) -> grid(-column=>0, -row=>$absorption_row, -sticky=>'e', -padx=>3, -pady=>0); &::manage($absorption_label{$w}, "label"); $::balloon->attach($absorption_label{$w}, -msg=>$$::help{$w},); $absorption_entry{$w} = $abf1 -> Entry(-textvariable=>\$absorption_calculation{$w}, -foreground=>$::colors{foreground}, -background=>$::colors{background}, ($Tk::VERSION >= 804) ? (-disabledforeground=>$::colors{foreground}, -disabledbackground=>$::colors{background},) : (), -font=>$::fonts{label}, -width=>14, -justify=>'left', -relief=>'flat') -> grid(-column=>1, -row=>$absorption_row++, -sticky=>'w', -padx=>2, -pady=>0); #&::manage($absorption_entry{$w}, "entry"); # why is this commented? $absorption_entry{$w} -> configure(-state=>'disabled'); }; }; ### > absorption subroutines ## -------------------------------------------------------------------- ## change the labels and units on mu and delta mu sub swap_absorption { my $units = $_[0]; $units = $abs_units; if ($units =~ /mic/) { $absorption_label{'total_abs'} -> configure(-text=>$$::labels{abs_length}); $absorption_label{'edge_step'} -> configure(-text=>$$::labels{unit_edge}); } else { $absorption_label{'total_abs'} -> configure(-text=>$$::labels{total_abs}); $absorption_label{'edge_step'} -> configure(-text=>$$::labels{edge_step}); }; foreach my $w ('total_abs', 'edge_step') { if ($absorption_calculation{$w} =~ /([\d.]+) +(cm\^-1|mic\.)/ ) { $absorption_entry{$w} -> configure(-state=>'normal'); if ($1 > 0.00001) { ($absorption_calculation{$w} = (sprintf "%8.2f", 10000/$1) . " " . $units) =~ s/^\s+//; } else { $absorption_calculation{$w} = $1 . " " . $units; }; $absorption_entry{$w} -> configure(-state=>'disabled'); }; }; $abs_units = $units; }; ## run the absorption calculation and display the results sub run_absorption { $::cell -> make( Occupancy=>1 ); undef $::keywords; $::keywords = Xray::Atoms -> new(); &::validate_lattice(0); my $core_tag = $::site_entries[$::core_index]{'tag'}->get(); ($core_tag =~ /^\s*$/) and $core_tag = $::site_entries[$::core_index]{'elem'}->get(); $::keywords -> make('core'=>$core_tag); &absorption_validate(0); $::keywords -> verify_keywords($::cell, \@::sites, 1); foreach my $w (keys %absorption_entry) { $absorption_entry{$w} -> configure(-state=>'normal'); }; foreach my $k (keys %absorption_calculation) { next if ($k eq 'absen'); $absorption_calculation{$k} = 0; }; my ($c, $x, $y, $z) = $::cell->central($::keywords->{'core'}); my $e = $absorption_calculation{absen} || $::keywords->{'edge'}; unless ($e =~ /^(?:\d+(?:\.\d*)?|\.\d+)$/) { ## an energy value was entered if ( ($e =~ /^[mnop]/i) or ## or the edge of the chosen atom is used (not Xray::Absorption->data_available($c, $e)) ) { &::tkatoms_text_dialog(\$::top, $$::dialogs{'no_absorption'}, 'center'); return 0; }; }; ##$absorption_calculation{edge_energy} = ## Xray::Absorption->get_energy($c, $e) . " eV"; ($absorption_calculation{total_abs}, $absorption_calculation{edge_step}, $absorption_calculation{density}) = map {sprintf "%8.2f", $_} Xray::Atoms::absorption($::cell, $c, $e); if ($abs_units eq 'mic.') { $absorption_calculation{total_abs} = sprintf "%8.2f", 10000/$absorption_calculation{total_abs}; if ($absorption_calculation{edge_step} > 0.00001) { $absorption_calculation{edge_step} = sprintf "%8.2f", 10000/$absorption_calculation{edge_step}; }; }; unless ($e =~ /^(?:\d+(?:\.\d*)?|\.\d+)$/) { ## if an energy is specified, it does not ## make sense to do the exafs corrections $absorption_calculation{mcmaster_corr} = sprintf "%8.5f", Xray::Atoms::mcmaster($c, $e); $absorption_calculation{sum_sigma} = $absorption_calculation{mcmaster_corr}; my ($n, $a, $k) = ($::keywords->{nitrogen}, $::keywords->{argon}, $::keywords->{krypton}); if ( ($n > EPSILON) || ($a > EPSILON) || ($k > EPSILON) ) { $absorption_calculation{i0_corr} = sprintf "%8.5f", Xray::Atoms::i_zero($c, $e, $n, $a, $k); ($absorption_calculation{self_amp}, $absorption_calculation{self_sigma}) = Xray::Atoms::self($c, $e, $::cell); $absorption_calculation{self_amp} = sprintf "%8.2f", $absorption_calculation{self_amp}; $absorption_calculation{self_sigma} = sprintf "%8.5f", $absorption_calculation{self_sigma}; $absorption_calculation{sum_sigma} += $absorption_calculation{i0_corr} + $absorption_calculation{self_sigma}; $absorption_calculation{i0_corr} .= " cm^2"; $absorption_calculation{self_sigma} .= " cm^2"; }; }; ## units $absorption_calculation{total_abs} .= " " . $abs_units; $absorption_calculation{edge_step} .= " " . $abs_units; $absorption_calculation{mcmaster_corr} .= " cm^2"; $absorption_calculation{sum_sigma} .= " cm^2" ; foreach my $w (keys %absorption_entry) { $absorption_entry{$w} -> configure(-state=>'disabled'); }; foreach my $k (keys %absorption_calculation) { next if ($k eq 'absen'); $absorption_calculation{$k} =~ s/^\s+//; }; #unless ($e =~ /^(?:\d+(?:\.\d*)?|\.\d+)$/) { # $absorption_calculation{absen} = Xray::Absorption->get_energy($c, $e); #}; }; ## save a calculation using the absorption.atp file sub save_absorption { $::cell -> make( Occupancy=>1 ); undef $::keywords; $::keywords = Xray::Atoms -> new(); my $eol = $/ . "+"; # split title text into lines my @t = split /$eol/, $::atoms_widgets{'title'}->get(qw/1.0 end/); $::keywords->{'title'} = []; foreach my $t (@t) { $::keywords->make('title'=>$t); }; &::validate_lattice(0); my $core_tag = $::site_entries[$::core_index]{'tag'}->get(); ($core_tag =~ /^\s*$/) and $core_tag = $::site_entries[$::core_index]{'elem'}->get(); $::keywords -> make('core'=>$core_tag); &absorption_validate(0); $::keywords -> verify_keywords($::cell, \@::sites, 1); my $contents = ""; $::keywords -> make('identity'=>"TkAtoms $Xray::Atoms::VERSION"); my ($ofname, $is_feff) = parse_atp('absorption', $::cell, $::keywords, \@::cluster, \@::neutral, \$contents); require Cwd; my $path = $::default_filepath || Cwd::cwd(); my $types = [['All Files', '*', ],]; my $inputfile = $::top -> getSaveFile(-filetypes=>$types, -initialdir=>$path, #(not $is_windows) ? #(-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>$ofname, -title => $$::labels{'save_dialog'}); return 0 unless $inputfile; $::default_filepath = dirname($inputfile); open (INP, ">".$inputfile) or die $$Xray::Atoms::messages{cannot_write} . $inputfile . $/; print INP $contents; close INP; }; ## make sure all the values make sense sub absorption_validate { my $verbose = $_[0]; my $is_ok = 1; foreach my $word (qw/argon krypton nitrogen/) { $::keywords->make($word=>$absorption_widgets{$word}->get); if (($::keywords->{$word} < 0) || ($::keywords->{$word} > 1)) { $::keywords->make($word=>0); my $message = "\"$word\": $$::messages{'one_gas'}$/"; $::keywords->warn_or_die($message, 1); }; }; if (($::keywords->{nitrogen} + $::keywords->{argon} + $::keywords->{krypton}) > 1) { my $message = $$::messages{'all_gases'} . $/; $::keywords->make('nitrogen'=> 0); $::keywords->make('argon'=> 0); $::keywords->make('krypton'=> 0); $::keywords->warn_or_die($message, 1); return 0; }; $::keywords->make('edge' => $::atoms_values{'edge'});; $::keywords->set_edge($::cell, 1); $::atoms_values{'edge'} = $::keywords->{'edge'}; if ($verbose and $is_ok) { &tkatoms_dialog(\$::top, 'atoms_ok', 'info'); }; }; ## clear the absorption notecard sub clear_absorption { ## clear all calculations foreach my $k (keys %absorption_calculation) { $absorption_calculation{$k} = 0; }; ## reset the gas sliders foreach my $w ('nitrogen', 'argon', 'krypton') { $absorption_widgets{$w} -> set(0); }; ## reset the edge menu ##$abs_edge_symbol = ""; }; 1; __END__ horae-071~svn536/attic/scripts/Tk/Powder.pm0000755000175000017500000004512510351534505017622 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Powder notecard module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Powder; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(powder); $cvs_info = '$Id: Powder.pm,v 1.3 2001/09/22 00:52:39 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; require Tk; require Xray::Atoms; use Xray::ATP qw(parse_atp); use Xray::Scattering; ($::ifeffit_exists) && require Xray::Tk::Plotter; use Xray::Tk::Utils; use constant EPSI => 0.01; use constant PI => 4 * atan2 1, 1; use constant HBARC => 1973.27053324; my $plot_cmd = \&Xray::Tk::Plotter::plot_with_Ifeffit; my ($pow_frame, $menubar); my $this; Xray::Absorption -> load('Elam'); my %powder_values = (running => 0, energy_given => Xray::Absorption->get_energy('Cu', 'Kalpha1'), line => '', order => 12, atp => 'powder', height => 152, # y size of plot canvas width => 282, # x size of plot canvas powder_group => '', ); my @all_lines = ('cu_kalpha1', 'cu_kalpha2', 'co_kalpha1', 'co_kalpha2', 'mo_kalpha1', 'mo_kalpha2'); my @powder_tics; my ($powder_plot, @powder_data); my (@powder_x, @powder_y); sub powder { $pow_frame = $::pages{Powder} -> Frame() -> pack(-fill=>'x'); ## ---- menubar ----------- $menubar = $pow_frame -> Frame(-borderwidth=>2, -relief=>'ridge',) -> pack(-anchor=>'nw', -fill=>'x', -pady=>4, -padx=>4); my $file_menu = $menubar -> Menubutton(@::file_menubutton) -> pack(-side=>'left'); &::manage($file_menu, "menu"); my $this = $file_menu -> command(-label=>$$::labels{load_input}, @::menu_args, -command=>\&::load_input, -accelerator=>'Control+o', ); &::manage($this, "menu"); ($::LWP_simple_exists) and do { $this = $file_menu -> command(-label=>$$::labels{load_adb}, @::menu_args, -command=>\&::load_adb, ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{download_adb}, @::menu_args, -command=>\&::download_adb, ); &::manage($this, "menu"); }; my $recent = $file_menu -> cascade(-label=>"Recent files", @::menu_args, -tearoff=>0,); &::manage($recent, "menu"); push @::recent_registry, $recent; foreach my $f (@::recent_files) { $recent -> command(-label=>$f, -command=>sub{&::load_input($f, 1)}); }; my $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{save_input}, @::menu_args, -command=>\&::save_input, -accelerator=>'Control+s', ); &::manage($this, "menu"); unless ($::ifeffit_exists) { $this = $file_menu -> command(-label=>$$::labels{save_dafs_ps}, @::menu_args, -command=>[\&save_dafs, 'ps'],); &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); }; ## $this = $file_menu -> command(@::apt_args); ## &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{quit}, @::menu_args, -command=>\&::quit_tkatoms, -accelerator=>'Control+q', ); &::manage($this, "menu"); my $clear_menu = $menubar -> Menubutton(-text=>$$::labels{'clear_menu'}, @::menu_args) -> pack(-side=>'left'); &::manage($clear_menu, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_powder'}, @::menu_args, -command=>\&clear_powder); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_lattice'}, @::menu_args, -command=>\&::clear_lattice); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_all'}, @::menu_args, -command=>sub{&clear_powder; &::clear_lattice}); &::manage($this, "menu"); if ($::ifeffit_exists) { my $plot_menu = $menubar -> Menubutton(-text=>$$::labels{plot_menu}, @::menu_args) -> pack(-side=>'left'); &::manage($plot_menu, "menu"); $this = $plot_menu -> command(-label=>$$::labels{newplot}, @::menu_args, -command=>\&newplot,); &::manage($this, "menu"); $this = $plot_menu -> command(-label=>$$::labels{overplot}, @::menu_args, -command=>\&overplot,); &::manage($this, "menu"); $this = $plot_menu -> command(-label=>$$::labels{plotgif}, @::menu_args, -command=>[\&saveplot, 'gif', 'powder'],); &::manage($this, "menu"); $this = $plot_menu -> command(-label=>$$::labels{plotps}, @::menu_args, -command=>[\&saveplot, 'ps', 'powder'],); &::manage($this, "menu"); }; my $help_menu = $menubar -> Menubutton(@::help_menubutton) -> pack(-side=>'right'); &::set_help_menu($help_menu); my $pref_menu = $menubar -> Menubutton(@::pref_menubutton) -> pack(-side=>'right'); &::set_pref_menu($pref_menu); &::manage($help_menu, "menu"); &::manage($pref_menu, "menu"); ## Descripton my $top_frame = $pow_frame -> Frame() -> pack(-pady=>4, -side=>'top'); my $pow_label_frame = $top_frame -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'left'); my $pow_label = $pow_label_frame -> Label(-text=>$$::labels{'powder_description'}, @::header_args, ) -> pack(-side=>'left'); &::manage($pow_label, "header"); my $pow_button = $top_frame -> Button(-text=>$$::labels{'run_powder'}, @::button_args, -borderwidth=>4, -command=>\&run_powder) -> pack(-side=>'right', -padx=>45, -expand=>1 ); $::balloon -> attach($pow_button, -msg=>$$::help{'run_powder'}); &::manage($pow_button, "button"); my $bottom_frame = $pow_frame -> Frame() -> pack(-side=>'bottom'); my $left_frame = $bottom_frame -> Frame() -> pack(-side=>'left', -padx=>5); ## --------- energy selection my $pow_energy = $left_frame -> LabFrame(-label=>$$::labels{energy}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -relief=>'flat', -borderwidth=>2) -> pack(-pady=>5); $::balloon->attach(($pow_energy->children)[1], -msg=>$$::help{powder_energy},); &::manage($pow_energy, "labframe"); my $entry = $pow_energy -> Entry(-textvariable=>\$powder_values{energy_given}, @::entry_args, -width=>10, -relief=>'sunken') -> pack(-side=>'top', -padx=>2, -pady=>2); &::manage($entry, "entry"); my $line_button = $pow_energy -> Optionmenu(-textvariable => \$$::labels{choose_line}, -background => $::colors{'entry'}, -activeforeground => $::colors{'label'}, -activebackground => $::colors{'entry'}, -width=>12, -font=>$::fonts{'label'}, -relief=>'groove') -> pack(-side=>'bottom', -padx=>2, -pady=>2); &::manage($line_button, "menu"); foreach my $en (@all_lines) { my $label = join(" ", map {ucfirst($_)} (split(/_/, $en))); my $this = $line_button -> command(@::menu_args, -label => $label, -command => sub{&powder_set_line($en)}, ); &::manage($this, "menu"); }; ## --------- atp choice my $atp_frame = $left_frame -> Frame() -> pack(-side=>'bottom', -pady=>5); my $atp_label = $atp_frame -> Label(-text=>$$::labels{outfiles}, @::label_args) -> pack(); $::balloon->attach($atp_label, -msg=>$$::help{'output_files'},); &::manage($atp_label, "label"); my $atp_button = $atp_frame -> Optionmenu(-textvariable => \$powder_values{'atp'}, -background => $::colors{'entry'}, -activeforeground => $::colors{'label'}, -activebackground => $::colors{'entry'}, -width=>6, -font=>$::fonts{'label'}, -relief=>'groove') -> pack(); &::manage($atp_button, "menu"); foreach my $e (@::atpfiles) { if ($e =~ /powder/i) { $this = $atp_button -> command(-label => $e, @::menu_args, -command=>sub{$powder_values{'atp'}=$e;}); &::manage($this, "menu"); }; }; ## --------- canvas my $canvas_frame = $bottom_frame -> Frame() -> pack(-side=>'right', -padx=>5); $powder_plot = $canvas_frame -> Canvas(-width=>$powder_values{'width'}, -height=>$powder_values{'height'}, -background=>$::colors{'todo'} ) -> pack(-side=>'right', -anchor=>'w'); &::manage($powder_plot, "canvas"); #if ((defined $::plotting_hook) and $::plotting_hook) { $::balloon -> attach($powder_plot, -msg=>$$::help{powder_plot} . $/ . $$::help{plot_bindings}); #} else { # $::balloon -> attach($powder_plot, -msg=>$$::help{powder_plot}); #}; $powder_plot -> Tk::bind('', \&newplot); $powder_plot -> Tk::bind('', \&overplot); $powder_plot -> createRectangle(1,1,$powder_values{'width'}-1, $powder_values{'height'}-1,);# -fill=>$::colors{'todo'}); $powder_plot -> createLine(36, 11, 36, $powder_values{'height'}-21); $powder_plot -> createLine(36, $powder_values{'height'}-21, $powder_values{'width'}-11, $powder_values{'height'}-21); $powder_plot -> createText($powder_values{'width'}/2, $powder_values{'height'}-5, qw/-anchor center -font -*-Courier-Medium-R-Normal--11-*-*-*-*-*-*-*/, -text=>$$::labels{twotheta_axis}); $powder_plot -> createText(qw/40 10 -anchor w -font -*-Courier-Medium-R-Normal--11-*-*-*-*-*-*-*/, -text=>$$::labels{intensity_axis}); foreach my $i (0.25, 0.5, 0.75, 1) { tkatoms_make_tic(\$powder_plot, $powder_values{'width'}, $powder_values{'height'}, 'x', $i, 5); tkatoms_make_tic(\$powder_plot, $powder_values{'width'}, $powder_values{'height'}, 'y', $i, 5); }; foreach my $i (0, 45, 90, 135, 180) { my @font = qw/-font -*-Courier-Medium-R-Normal--11-*-*-*-*-*-*-*/; # x tics my ($xp, $yp) = tkatoms_fraction2canvas($powder_values{'width'}, $powder_values{'height'}, $i/180, 0); $powder_plot -> createText($xp, $yp+8, qw/-anchor center/, -text=>$i, @font); # y tics next unless $i; # 1st y label overlaps 1st x label my $yy = $i/1.8; ($xp, $yp) = tkatoms_fraction2canvas($powder_values{'width'}, $powder_values{'height'}, 0, $i/180); $powder_plot -> createText($xp-30, $yp+6, qw/-anchor w/, -text=>int($yy), @font); }; my $middle_frame = $bottom_frame -> Frame() -> pack(-side=>'right', -padx=>5); ## --------- LabFrame for data resource my %pow_resource_button; my $pow_resource = $middle_frame -> LabFrame(-label=>$$::labels{data_resources}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2) -> pack(-side=>'top', -pady=>5); $::balloon->attach(($pow_resource->children)[1], -msg=>$$::help{data_resources},); &::manage($pow_resource, "labframe"); my $pow_resource_frame = $pow_resource -> Scrolled("Text", -scrollbars=>'e', -height=>5, -width=>13, -relief=>'flat',) -> pack(); $pow_resource_frame->Subwidget("yscrollbar")->configure(-background=>$::colors{background}); foreach my $resource (sort(Xray::Absorption->scattering)) { my $r = lc($resource); $pow_resource_button{lc($r)} = $pow_resource_frame -> Radiobutton(-text => $resource, @::menu_args, -selectcolor=>$::colors{radio}, -variable=>\$::absorption_tables, -value=>$r, -font=>$::fonts{label}, -justify=>'left', -command=>sub{ Xray::Absorption->load($r); $::absorption_tables = $r; }); &::manage($pow_resource_button{lc($r)}, "radio"); $pow_resource_frame -> windowCreate('end', -window=>$pow_resource_button{lc($r)}); $pow_resource_frame -> insert('end', $/); $::balloon->attach($pow_resource_button{lc($r)}, -msg=>$$::help{lc($r)}); } $pow_resource_frame -> configure(-state=>'disabled'); ## --------- entry box for max order my $order_frame = $middle_frame -> Frame() -> pack(-pady=>5); my $order_label = $order_frame -> Label(-text=>$$::labels{order}, @::label_args) -> pack(-side=>'left', -padx=>2); $::balloon -> attach($order_label, -msg=>$$::help{'powder_order'}); &::manage($order_label, "label"); $entry = $order_frame -> Entry(-textvariable=>\$powder_values{order}, @::entry_args, -width=>3, -relief=>'sunken') -> pack(-side=>'right', -padx=>2); &::manage($entry, "entry"); }; sub newplot { require Xray::Tk::Plotter; #shift; my $key = $powder_values{energy_given} . " eV"; &Xray::Tk::Plotter::plot_with_Ifeffit(\@powder_x, \@powder_y, 1, 'powder', \$powder_values{plot_group}, $key); }; sub overplot { require Xray::Tk::Plotter; #shift; my $key = $powder_values{energy_given} . " eV"; &Xray::Tk::Plotter::plot_with_Ifeffit(\@powder_x, \@powder_y, 0, 'powder', \$powder_values{plot_group}, $key); }; sub powder_set_line { my $this = $_[0]; my ($el, $en) = split(/_/, $this); my $res = Xray::Absorption -> current_resource; (lc($res) eq "elam") or Xray::Absorption -> load('Elam'); $powder_values{energy_given} = Xray::Absorption -> get_energy($el, $en); }; sub run_powder { ($powder_values{running}) and return; @powder_x = (); @powder_y = (); $powder_values{running} = 1; my @powder_calculation = (); $::cell -> make( Occupancy=>1 ); undef $::keywords; $::keywords = Xray::Atoms -> new(); # read the lattice and core data $powder_values{running} = 0; &::validate_lattice(0); $powder_values{running} = 1; $::keywords->make(identity => "Powder in TkAtoms $VERSION"); $::keywords->make(energy => $powder_values{energy_given});; $::keywords->make(maxorder => $powder_values{order});; my $max_order = $::keywords->{maxorder} || 12; ($max_order =~ /\d{1,3}/) or ($max_order = 12); # this will effectively untaint $powder_values{running} = 0; # finish up cell $::keywords -> verify_keywords($::cell, \@::sites, 0, 1); $powder_values{running} = 1; # fixy up energy/lambda my $energy = $::keywords->{energy}; my $lambda = 2*PI*HBARC / $energy; ## the cutoff with this trick is about 111.3 ($lambda > $energy) and (($lambda, $energy) = ($energy, $lambda)); $::keywords->make('energy'=>$energy, 'lambda'=>$lambda); # clean up previous plot map {$powder_plot -> delete($_)} @powder_data; my $match = "(" . join("|", Xray::Absorption->scattering) . ")"; (Xray::Absorption->current_resource =~ /$match/i) or Xray::Absorption->load('CL'); my $class = $::cell -> crystal_class; my ($hrange, $krange, $lrange); CLASS: { ($class eq 'cubic') and do { $hrange = "(0 .. \$max_order)"; $krange = "(0 .. \$h)"; $lrange = "(0 .. \$k)"; last CLASS; }; ($class eq 'trigonal') and do { die " Sorry, no trigonal yet$/"; }; (($class eq 'hexagonal') or ($class eq 'tetragonal')) and do { $hrange = "(0 .. \$max_order)"; $krange = "(0 .. \$h)"; $lrange = "(0 .. \$max_order)"; last CLASS; }; do { # ortho, mono, tri $hrange = "(0 .. \$max_order)"; $krange = "(0 .. \$max_order)"; $lrange = "(0 .. \$max_order)"; last CLASS; }; }; ## cache f' and f" for this site and this energy foreach my $this (@::sites) { my ($el) = $this -> attributes('Element'); $this -> make(F1=>scalar Xray::Absorption->cross_section($el,$energy,'f1')); $this -> make(F2=>scalar Xray::Absorption->cross_section($el,$energy,'f2')); }; my %peaks; foreach my $h (eval $hrange) { foreach my $k (eval $krange) { foreach my $l (eval $lrange) { next unless $h||$k||$l; # watch out for (0,0,0) my %f0 = (); my $d = $::cell -> d_spacing($h, $k, $l); next if (($lambda / (2*$d)) > 1); # unreachable reflections at this energy my $theta = asin($lambda / (2*$d)); $theta *= 180/PI; my $twoth = $theta * 2; my ($real, $imag, $m) = (0, 0, 0); foreach my $s (@::sites) { my ($positions, $tag, $elem, $occ, $f1, $f2, $b) = $s -> attributes('Positions', 'Tag', 'Element', 'Occupancy', 'F1', 'F2', 'B'); $f0{$elem} ||= Xray::Scattering->get_f($elem, $d); # memoize for a bit of speed my ($freal, $fimag) = ($f0{$elem}+$f1, $f2); foreach my $pos (@$positions) { my $phase = $$pos[0]*$h + $$pos[1]*$k + $$pos[2]*$l; $phase *= 2 * PI; $real += $occ * (cos($phase)*$freal - sin($phase)*$fimag); $imag += $occ * (sin($phase)*$freal + cos($phase)*$fimag); }; $m = $b*(sin($theta)/$lambda)**2; }; (abs($real) < EPSI) and $real = 0; (abs($imag) < EPSI) and $imag = 0; next unless ($real or $imag); ## just cache the values of the structure factor. computing ## intensity will happen when the atp file is parsed @{$peaks{$twoth}} = ($h, $k, $l, $real, $imag, $m); }; }; }; ## sort and prep for atp my @calculation; foreach my $tth (sort {$a <=> $b} (keys(%peaks))) { push @calculation, [$tth, @{$peaks{$tth}}]; }; my $contents; my ($ofname, $is_feff) = parse_atp('powder', $::cell, $::keywords, \@calculation, \@::neutral, \$contents); &::display_in_frame($::top, \$contents, 'powder', $ofname, $is_feff); foreach my $line (split(/\n/, $contents)) { next if ($line =~/^\s*\#/); my @line = split(" ", $line); push @powder_x, $line[0], $line[0], $line[0]; push @powder_y, 0, $line[4], 0; my ($x, $y) = ($line[0]/180, $line[4]/100); my ($xz, $yz) = tkatoms_fraction2canvas($powder_values{width}, $powder_values{height}, $x, 0); ($x, $y) = tkatoms_fraction2canvas($powder_values{width}, $powder_values{height}, $x, $y); push @powder_data, $powder_plot -> createLine($xz, $yz, $x, $y, -fill=>$::colors{plot}); }; $powder_values{plot_group} = "pow" . int($energy); $powder_values{running} = 0; 1; }; sub clear_powder { $powder_values{order} = 12; $powder_values{atp} = 'powder'; $powder_values{energy_given} = Xray::Absorption->get_energy('Cu', 'Kalpha1'); map {$powder_plot -> delete($_)} @powder_data; }; sub asin { atan2($_[0], sqrt(1 - $_[0] * $_[0])) } 1; __END__ horae-071~svn536/attic/scripts/Tk/Utils.pm0000755000175000017500000000475210103452650017456 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Tk utilities module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Utils; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); @ISA = qw(Exporter AutoLoader); @EXPORT = qw(tkatoms_make_tic tkatoms_fraction2canvas saveplot); $cvs_info = '$Id: Utils.pm,v 1.2 2001/09/21 21:47:42 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; ## ref to canvas, 'x' or 'y', percentage of full span, height in ## pixels of tic sub tkatoms_make_tic { my ($canvas, $width, $height, $axis, $value, $size) = @_; my ($x1, $y1, $x2, $y2); if ($axis eq 'x') { $value *= ($width-36-11); $x1 = int($value)+36; $y1 = $height-21; $x2 = int($value)+36; $y2 = $height-21-$size; } else { $value *= $height-21-11; $value = $height-21-11-int($value); $x1 = 36; $y1 = $value+11; $x2 = 36+$size; $y2 = $value+11; }; $$canvas -> createLine($x1, $y1, $x2, $y2); 1; } sub tkatoms_fraction2canvas { my ($width, $height, $x, $y) = @_; $x = $x*($width-36-11) + 36; $y *= $height-21-11; $y = $height-21-11 - $y + 11; return (sprintf("%d", $x), sprintf("%d", $y)); }; sub saveplot { require Xray::Tk::Plotter; my $format = $_[0]; my $fname; if (lc($_[1]) eq 'dafs') { $fname = join("", 'dafs_', (map {sprintf "%d", $_} @{$::keywords->{'qvec'}}), ".", lc($format)); } elsif (lc($_[1]) eq 'powder') { $fname = "powder." . lc($format); }; &Xray::Tk::Plotter::saveplot($format, $fname); }; 1; __END__ horae-071~svn536/attic/scripts/Tk/Atoms.pm0000755000175000017500000003770510103452650017445 0ustar segresegre#!/usr/bin/perl -w ###################################################################### ## Atoms notecard module for Atoms 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### package Xray::Tk::Atoms; use strict; use vars qw($VERSION $cvs_info @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(absorption); $cvs_info = '$Id: Atoms.pm,v 1.7 2001/09/20 17:53:37 bruce Exp $ '; $VERSION = (split(' ', $cvs_info))[2] || 'pre_release'; use Tk; use Xray::Atoms qw/number/; use Xray::ATP; my ($atoms_frame, $menubar); use vars qw/$selected_atp/; ###################################################################### ######### ####################### ######### Notecard containing Atoms keywords ####################### ######### ####################### ###################################################################### sub atoms { $atoms_frame = $_[0] -> Frame() -> pack(-fill=>'x'); ## ---- menubar ----------- $menubar = $atoms_frame -> Frame(-borderwidth=>2, -relief=>'ridge',) -> pack(-anchor=>'nw', -fill=>'x', -pady=>4, -padx=>4); my $file_menu = $menubar -> Menubutton(@::file_menubutton) -> pack(-side=>'left'); &::manage($file_menu, "menu"); my $this = $file_menu -> command(-label=>$$::labels{load_input}, @::menu_args, -command=>\&::load_input, -accelerator=>'Control+o', ); &::manage($this, "menu"); ($::LWP_simple_exists) and do { $this = $file_menu -> command(-label=>$$::labels{load_adb}, @::menu_args, -command=>\&::load_adb, ); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{download_adb}, @::menu_args, -command=>\&::download_adb, ); &::manage($this, "menu"); }; my $recent = $file_menu -> cascade(-label=>"Recent files", @::menu_args, -tearoff=>0); &::manage($recent, "menu"); push @::recent_registry, $recent; my $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{save_input}, @::menu_args, -command=>\&::save_input, -accelerator=>'Control+s', ); &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{write_template_6}, @::menu_args, -command=>[\&write_template, "6"],); &::manage($this, "menu"); $this = $file_menu -> command(-label=>$$::labels{write_template_8}, @::menu_args, -command=>[\&write_template, "8"],); &::manage($this, "menu"); ## $sep = $file_menu -> separator(); ## &::manage($sep, "separator"); ## $this = $file_menu -> command(@::apt_args); ## &::manage($this, "menu"); $sep = $file_menu -> separator(); &::manage($sep, "separator"); $this = $file_menu -> command(-label=>$$::labels{quit}, @::menu_args, -command=>\&::quit_tkatoms, -accelerator=>'Control+q', ); &::manage($this, "menu"); my $clear_menu = $menubar -> Menubutton(-text=>$$::labels{'clear_menu'}, @::menu_args) -> pack(-side=>'left'); &::manage($clear_menu, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_atoms'}, @::menu_args, -command=>\&clear_atoms); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_lattice'}, @::menu_args, -command=>\&::clear_lattice); &::manage($this, "menu"); $this = $clear_menu -> command(-label=>$$::labels{'clear_all'}, @::menu_args, -command=>sub{&clear_atoms; &::clear_lattice}); &::manage($this, "menu"); my $data_menu = $menubar -> Menubutton(-text=>$$::labels{'data_menu'}, @::menu_args) -> pack(-side=>'left'); &::manage($data_menu, "menu"); $this = $data_menu -> command(-label=>$$::labels{'insert_shift'}, @::menu_args, -command=>\&insert_shift); &::manage($this, "menu"); ## $this = $data_menu -> command(-label=>$$::labels{'dump'}, ## @::menu_args, ## -command=>[\&::display_in_frame, $::top, '', 0], ## -accelerator=>'Control+d', ); ## &::manage($this, "menu"); my $abs_data = $data_menu -> cascade(-label=>'Absorption data resource', -tearoff=>0, -foreground=>$::colors{'label'}, ); &::manage($abs_data, "menu"); my %menu_abs_button; foreach my $resource (sort(Xray::Absorption->available)) { my $r = lc($resource); next if ($r eq 'none'); $menu_abs_button{lc($r)} = $abs_data -> radiobutton(-label => $resource, @::menu_args, -selectcolor=>$::colors{button}, -variable=>\$::meta{absorption_tables}, -value=>$r, -command=>sub{ Xray::Absorption->load($r); $::meta{absorption_tables} = $r; }); &::manage($menu_abs_button{lc($r)}, "menu"); &::manage($menu_abs_button{lc($r)}, "radio"); } my $help_menu = $menubar -> Menubutton(@::help_menubutton) -> pack(-side=>'right'); &::set_help_menu($help_menu); my $pref_menu = $menubar -> Menubutton(@::pref_menubutton) -> pack(-side=>'right'); &::set_pref_menu($pref_menu); &::manage($help_menu, "menu"); &::manage($pref_menu, "menu"); ## Descripton my $top_frame = $atoms_frame -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-pady=>4, -side=>'top'); my $atoms_label = $top_frame -> Label(-text=>$$::labels{'atoms_description'}, @::header_args, ) -> pack(); &::manage($atoms_label, "header"); ## -------------------------------------------------------------------- ## frame for edge, rmax, shift, fill gases my $af1 = $atoms_frame -> Frame() -> pack(-fill=>'x', -pady=>2); my ($label, $entry); my $af1_left = $af1 -> Frame() -> pack(-side=>'left', -expand=>1); my $af1_right = $af1 -> LabFrame(-label=>$$::labels{fill_gases}, -foreground=>$::colors{label}, -labelside=>'acrosstop', -borderwidth=>2) -> pack(-side=>'right', -expand=>1); $::balloon->attach(($af1_right->children)[1], -msg=>$$::help{fill_gases},); &::manage($af1_right, "labframe"); ## --------------------------- rmax my $col = 0; $label = $af1_left -> Label(-text=>$$::labels{'rmax'}, @::label_args, ) -> grid(-column=>$col++, -row=>0, -sticky=>'e'); &::manage($label, "label"); $entry = $af1_left -> Entry(-width=>7, @::entry_args) -> grid(-column=>$col++, -row=>0, -pady=>5); &::manage($entry, "entry"); push @::all_entries, $entry; $::atoms_widgets{'rmax'} = $entry; $::balloon->attach($label, -msg=>$$::help{'rmax'},); $col+=2; my $button = $af1_left -> Button(-text=>$$::labels{'run_atoms'}, @::button_args, -command=>$::function_refs{'run_atoms'}, -borderwidth=>4, ); $button -> grid(-column=>$col++, -row=>0, -columnspan=>3, -sticky=>'e', -pady=>5); $::balloon->attach($button, -msg=>$$::help{'run_atoms'},); &::manage($button, "button"); ## --------------------------- shift vector $col=0; $::atoms_widgets{'shift'} = []; do { my $label = $af1_left -> Label(-text=>$$::labels{'shift'}, @::label_args,) -> grid(-column=>$col++, -row=>1, -sticky=>'e', -pady=>5); &::manage($label, "label"); foreach my $i (0..2) { my $entry = $af1_left -> Entry(-width=>7, @::entry_args) -> grid(-column=>$col++, -row=>1, -sticky=>'w', -pady=>5); unless ($i == 2) { my $comma = $af1_left -> Label(-text=>',', @::label_args,) -> grid(-column=>$col++, -row=>1, -pady=>5); &::manage($comma, "label"); }; push @{$::atoms_widgets{'shift'}}, $entry; &::manage($entry, "entry"); }; $::balloon->attach($label, -msg=>$$::help{'shift'},); }; ## optionmenu for selecting an output file type my $out_label = $af1_left -> Label(-text=>$$::labels{outfiles}, @::label_args) -> grid(-column=>0, -row=>2, -columnspan=>2, -sticky=>'e', -pady=>5); &::manage($out_label, "label"); $::balloon->attach($out_label, -msg=>$$::help{'outfiles'},); $selected_atp = "feff"; ($::prefer_feff_eight) and $selected_atp = "feff8"; my $atp_button = $af1_left -> Optionmenu(-textvariable => \$selected_atp, -background => $::colors{'entry'}, -activeforeground => $::colors{'label'}, -activebackground => $::colors{'entry'}, -width=>15, -font=>$::fonts{'label'}, -relief=>'groove') -> grid(-column=>2, -row=>2, -columnspan=>4, -sticky=>'e', -pady=>5); &::manage($atp_button, "menu"); foreach my $e (@::atpfiles) { next if ($e =~ /^\s*$/); # remove atp files for next if ($e =~ /^molec/i); # molecules, next if ($e =~ /^template/i); # templates, next if ($e =~ /^dafs/i); # dafs sims, next if ($e =~ /^powder/i); # powder sims, next if ($e =~ /a(bsorption|toms)/); # atoms.inp, and absorption reports my $this = $atp_button -> command(-label => $e, @::menu_args, -command=>sub{$selected_atp=$e;}); &::manage($this, "menu"); }; ## -------------------------------------------------------------------- ## sliders for fill gases $col = 1; ##$::balloon->attach($label, -msg=>$$::help{fill_gases},); foreach my $which ('nitrogen', 'argon', 'krypton') { my $label = $af1_right -> Label(-text=>$$::labels{$which}, @::label_args,) -> grid(-column=>$col, -row=>0,); &::manage($label, "label"); my $scale = $af1_right -> Scale(-from => 0, -to => 1, -orient => 'vertical', -resolution => 0.05, '-length' => 100, -sliderlength => 15, -command => [\&::set_gas, $which], #-variable => \$keywords->{$which}, -foreground => $::colors{label}, ) -> grid(-column=>$col++, -row=>1, -padx=>2); $::atoms_widgets{$which} = $scale; $::balloon->attach($label, -msg=>$$::help{$which},); &::manage($scale, "scale"); }; ## -------------------------------------------------------------------- }; ### > atoms subroutines ## -------------------------------------------------------------------- sub run_atoms { $::cell -> make( Occupancy=>0 ); ($selected_atp =~ /(p1|unit)/) and $::cell -> make( Occupancy=>1 ); &::validate_lattice(0); my $core_tag = $::site_entries[$::core_index]{'tag'}->get(); ($core_tag =~ /^\s*$/) and $core_tag = $::site_entries[$::core_index]{'elem'}->get(); $::keywords -> make('core'=>$core_tag); &atoms_validate(0); $::keywords -> verify_keywords($::cell, \@::sites, 1); Xray::Atoms::build_cluster($::cell, $::keywords, \@::cluster, \@::neutral); my $contents = ""; $::keywords -> make('identity'=>"TkAtoms $Xray::Atoms::VERSION"); my ($ofname, $is_feff) = parse_atp($selected_atp, $::cell, $::keywords, \@::cluster, \@::neutral, \$contents); &::display_in_frame($::top, \$contents, $selected_atp, $ofname, $is_feff); }; ## titles: do not need error checking -- they can say anything ## check: that edge is a valid edge symbol or whitespace ## core: cannot be checked here ## fill gases: check that they add to less than 1 ## rmax: cannot be checked here ## shift: it either evaluates to a number or it doesn't ## edge: it's a menu, it cannot be wrong sub atoms_validate { my $verbose = $_[0]; my $is_ok = 1; $::keywords->make('edge' => $::atoms_values{'edge'});; $::keywords->set_edge($::cell, 1); $::atoms_values{'edge'} = $::keywords->{'edge'}; KEYWORDS: foreach my $key (keys %::atoms_widgets) { #print $key, $/; next KEYWORDS if ($key =~ /argon|krypton|nitrogen/); ($key eq 'shift') && do { # vector valued my ($x, $y, $z) = (&number($::atoms_widgets{'shift'}[0]->get()), &number($::atoms_widgets{'shift'}[1]->get()), &number($::atoms_widgets{'shift'}[2]->get())); $::keywords->make('shift'=>$x, $y, $z); next KEYWORDS; }; # number valued ($key =~ /rmax/) && do { $::keywords-> make($key => number($::atoms_widgets{$key}->get()) ); next KEYWORDS; }; #($key eq 'dopant_core') && do { # $::keywords-> # make('dopant_core' => $::atoms_widgets{'dopant_core'}->get() ); # next KEYWORDS; #}; ($key eq 'title') && do { my $eol = $/ . "+"; # split title text into lines my @t = split /$eol/, $::atoms_widgets{'title'}->get(qw/1.0 end/); $::keywords->{'title'} = []; foreach my $t (@t) { $::keywords->make('title'=>$t); }; next KEYWORDS; }; do { # string valued unless (($key eq 'edge') || ($key =~ /_button$/)) { $::keywords->make($key => $::atoms_widgets{$key}->get() ); }; ## my $atp_regex = join('|', @::atpfiles); ## if ($key =~ /^($atp_regex)$/) { ## my $l = $key . ": " . $::keywords->{$key}; ## my $f = 0; ## ($key eq 'feff') && ($f = 6); ## ($key eq 'feff8') && ($f = 8); ##$atp_menu_widgets{$key} -> configure(-label=>$l); ##$atp_menu_widgets{$key} ## -> configure(-command=> ## [\&display_in_frame, $top, $::keywords->{$key}, $f]); ## }; next KEYWORDS; }; }; # verify that the keyword values make sense $::keywords->verify_keywords($::cell,\@::sites,1); $::atoms_widgets{'rmax'} -> delete(qw/0 end/); $::atoms_widgets{'rmax'} -> insert(0, $::keywords->{'rmax'}); if ($verbose and $is_ok) { &tkatoms_dialog(\$::top, 'atoms_ok', 'info'); }; }; sub clear_atoms { ##$::atoms_widgets{'edge'} -> configure(-textvariable=>\$::keywords->{'edge'}); foreach my $key (keys %::atoms_widgets) { next if ($key eq 'edge'); # handle edge specially next if ($key =~ /_button$/); # handle atp button below if ($key eq 'title') { 1; # do this in clear_littice ##$::atoms_widgets{$key} -> delete(qw/1.0 end/); } elsif ($key eq 'shift') { foreach my $i (0..2) { $::atoms_widgets{$key}[$i] -> delete(qw/0 end/); }; } elsif ($key =~ /argon|krypton|nitrogen/) { $::atoms_widgets{$key} -> set(0.00); } else { $::atoms_widgets{$key} -> delete(qw/0 end/); }; }; $selected_atp = ($::prefer_feff_eight) ? "feff8" : "feff"; ##($::prefer_feff_eight) and $selected_atp = "feff8"; }; sub insert_shift { my $group = $::space_field -> get; if ($group =~ /^\s*$/) { $::top -> messageBox(-icon => 'error', -message => $$::dialogs{'no_space_group'}, -title => 'Atoms: Error', -type => 'OK'); return; }; my @vec = Xray::Xtal::Cell::get_shift($group); if ($group =~ /^\s*$/) { $::top -> messageBox(-icon => 'error', -message => $$::dialogs{'no_space_group'}, -title => 'Atoms: Error', -type => 'OK'); return -1; } elsif (@vec) { $::keywords -> make('shift'=>@vec); $ {$::atoms_widgets{'shift'}}[0] -> insert(0, $vec[0]); $ {$::atoms_widgets{'shift'}}[1] -> insert(0, $vec[1]); $ {$::atoms_widgets{'shift'}}[2] -> insert(0, $vec[2]); } else { &::tkatoms_text_dialog(\$::top, "`" . $group . "'" . $$::dialogs{'no_shift'}); }; }; sub write_template { my $atp = "template" . $_[0]; my $cell = Xray::Xtal::Cell -> new(); my $keywords = Xray::Atoms -> new(); $keywords -> make('identity'=>"the Feff template generator"); my (@cluster, @neutral, $contents); my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents); &::display_in_frame($::top, \$contents, $selected_atp, $default_name, $is_feff); }; 1; __END__ horae-071~svn536/attic/scripts/dot.ifeffit_macros0000644000175000017500000000436610103452650021130 0ustar segresegre macro pf "A.dat", "2" "simple plot of a file" read_data($1, type=raw, group=my) plot(my.1, my.$2, $3) end macro macro bkg "x.xmu", "my", "rbkg=1" "very simple background subtraction" read_data( $1, type=xmu, group=$2) kweight = 1 rbkg = 1.0 spline ($2.energy, $2.xmu, kmin = 0, kmax = 0,$3) newplot($2.energy, $2.xmu, group, color = blue) plot ($2.energy, $2.bkg, style = dashed, color = tomato ) end macro macro pre "x.xmu" "quick pre-edge subtraction" read_data( $1, type=xmu, group=my) pre_edge(energy, xmu) end macro macro feff_path "0001" "define a path from a feff file" path ($1, feff$1.dat, label = $1, $2) end macro macro make_ps ifeffit.ps /cps "dump plot to a postscript file" plot(device=$2, file= $1) plot(device="/xserve",file= "") end macro macro make_gif "dump plot to a gif file" plot(device="/gif",file= $1) plot(device="/xserve",file= "") end macro macro testplot "test plot" my.x = indarr(500)/35. my.y1 = (exp(-my.x / 13) * 2* cos(my.x *2.3 )) my.y2 = (exp(-my.x/ 7.5) * (20/sqrt(my.x)) * sin(my.x/5) * (cos(my.x*4)) + cos((my.x+2.50)*2) / 4 ) newplot(my.x,my.y1, color=red) plot(my.x,my.y2, color=blue) end macro macro srfit "plot R-space data/fit from Feffit files' read_data($1r.dat, type = rsp, group = dat) read_data($1r.fit, type = rsp, group = fit) newplot(r,chir_mag, group=dat, $2) plot(r,chir_mag, group=fit, $3) end macro macro skfit "plot k-space data/fit from Feffit files' read_data($1k.dat, type = chi, group = dat) read_data($1k.fit, type = chi, group = fit) newplot(k,chi, group=dat, $2) plot(k,chi, group=fit, $3) end macro macro skwfit "plot k-weighted k-space data/fit from Feffit files' read_data($1k.dat, type = chi, group = dat) read_data($1k.fit, type = chi, group = fit) dat.chik = dat.chi * dat.k^($2) fit.chik = fit.chi * fit.k^($2) newplot(k,chik, group=dat, $3) plot(k,chik, group=fit, $4) end macro macro sqfit "plot Q-space data/fit from Feffit files' read_data($1q.dat, type = chi, group = qdat) read_data($1q.fit, type = chi, group = qfit) newplot(k,chi, group=qdat, $2) plot(k,chi, group=qfit, $3) end macro horae-071~svn536/attic/scripts/apt.pod0000644000175000017500000001435010103452650016722 0ustar segresegre=head1 NAME APT - The ATOMS Periodic Table =head1 SYNOPSIS Simple graphical interface to the Xray::Absorption package apt [-v] [-h] =head1 DESCRIPTION This is a simple graphical interface to the x-ray absorption data for the elements contained in the Xray::Absorption package. When run, a window appears displaying a colorful periodic table of the elements. Clicking on an element causes data about that element to be displayed in the bottom half of the window. All energies in this program are in eV. All wavelengths are in Angstroms. All distances are in microns or centimeters as described above. The buttons labeled C, C, and C do exactly what their labels suggest, although the C button only clears the currently displayed notecard. These have keyboard shortcuts of C, C, and C respectively. C is the keyboard shortcut for toggling between energy and wavelength units. If this program is invoked with a C<-v> switch, version information is displayed to standard output and the program quits. If C<-h> is given, this help document is displayed to standard output and the program quits. =head1 THE ENERGIES AND ABSORPTION LENGTHS PROGRAM This notecard is used to display edge and line energies of the elements and to make simple calculations of absorption legth and attenuation. When you click on an element in the periodic table, these data about that element are displayed in the notecard. If an energy in eV is specified, then the absorption length of the selected element at the specified energy will also be displayed. If the selected element is a gas, the absorption length is given in centimeters, otherwise it is given in microns. If a length is also specified in the box marks "thickness", then an attenuation factor will be given for a pure sample of that length and at the specified energy. For example, if you enter 8000 eV as the energy, and "10" as the thickness then select nickel, the attenuation will be 0.64. This means that a 10 micron nickel foil absorbs 36% of the incident beam. Again, centimeters are assumed for gases. With the thickness set to 10, selecting nitrogen gives an attenuation of 0.91 at that energy. This means that a 10 centimeter ionization chamber filled with nitrogen will absorb about 9% of the beam. Not all of the data is available for all the elements. When data is missing, the corresponding space will be left blank. For transuranic elements, only the name and atomic number are displayed. All data used in this program comes from the Elam data resource (see L and L). Of all the available xray absorption data resources, the Elam resource has by far the most complete collection of edge and line energies. The edge and line energies are organized into notecards. Click on the tabs of the notecards to see the different pages. The Siegbahn and IUPAC symbols for the fluorescence lines are displayed, along with the line energy and the relative intensity of the line. The relative intensity is normlized such that the sum of intensities from lines originating in the same core state sum to 1. The weight displayed is the isotope-averaged atomic weight. The density is for the most common pure from of the element. The density displayed for carbon is the density of graphite. (Diamond has a specific gravity of about 3.1.) The densities of fluorine, and bromine are their liquid phase densities. The third button from the left at the bottom of the screen is used to change the units displayed in the program between eV for energy and Ansgtroms for wavelength. Clicking this button will toggle all parts of the program between these two units. Please note that the entry box labeled C (or C) also toggles between the two units. When you have the program set to use wavelength, you must enter wavelength values in that box. If you enter a value that seems too small for energy units or too large for wavelength units, the program will pop open a confirmation dialog. =head1 THE ANOMALOUS SCATTERING PROGRAM This notecard contains a simple interface to tables of anomalous scattering factors. Simply fill in an energy range and a value for the energy step and click on an element, and the f prime and double prime functions will be displayed in the canvas on the right. Alternatively, you can select an absorption edge and click on an element, and the anomalous scattering factors will be display 100 volts above and below that edge. You can even simply click on an element. If the element is lighter than cerium, the scattering factors around the K edge will be shown, other wise the scattering factors around the L3 edge are shown. Below the widgets allowing you to specify the energy grid and the edge are two buttons. The one labeled C allows you to save the most recent calculation to a file. By default the filename is C, where XX is the symbol of the element for which the anomalous scattering was calculated. You can change the name of the output file in the file dialog. The C button is a bit more complicated. Because it is often useful to calculate the anomalous scattering factors of one element near the absorption edge of another element, the energy range is not cleared when you press on a new element button. Instead, the energy range used for the prior calculation is used for the new calculation. If, for example, you want the calculation made around an edge of the new element, you should hit the C button or the C button at the bottom of the page. The button which converts between wavelengths and energies currently does nothing when the anomalous scattering notecard is displayed. While you certainly may specify very broad energy ranges, for example to see K and L edges for an element, do remember that perl is an interpreted language and that such a request will be rather time consuming even on a speedy computer. =head1 TO DO =over 4 =item * More kinds of useful data about the elements =back =head1 ACKNOWLEDGMENTS Thanks to Stephane Grenier and Matt Newville for their helpful sugestions and beta testing. =head1 AUTHOR Bruce Ravel, bruce@phys.washington.edu http://feff.phys.washington.edu/~ravel copyright (c) 1999 Bruce Ravel =cut horae-071~svn536/attic/scripts/powder.pl0000755000175000017500000003124010351534505017274 0ustar segresegre#!/usr/bin/perl -w my $cvs_info = '$Id: powder.pl,v 1.3 2001/09/20 17:28:26 bruce Exp $ '; ## Time-stamp: <14 December, 2005> ###################################################################### ## Powder for Atoms version 3.0beta9 ## copyright (c) 2000 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## This reads input files for Atoms and simulates the powder ## diffraction spectrum for that crystal. Do `powder.pl -h' for ## details. ###################################################################### ##use lib '/usr/local/share/ifeffit/perl'; ## =============================== load methods require 5.004; use strict; use Carp; use Xray::Xtal; $Xray::Xtal::run_level = 0; use Xray::ATP; use Xray::Absorption; use Xray::Scattering; use IO::File; use File::Basename; use Cwd; use constant EPSI => 0.01; use constant PI => 4 * atan2 1, 1; use constant HBARC => 1973.27053324; ## =============================== process command line switches use Getopt::Std; use vars qw(%opt); $opt{o} = ""; getopts('ADIvqhst:o:e:m:', \%opt); my ($file, $inputdir); if ($ARGV[0] and ($ARGV[0] eq '-')) { # read from STDIN $file = '____stdin'; # an unlikely string (I hope) $inputdir = cwd; } elsif ($opt{A}) { my $inp = $ARGV[0]; unless ($inp =~ /\.inp$/) { $inp .= ($inp =~ /\.$/) ? 'inp' : '.inp'; }; $file = $Xray::Atoms::meta{ADB_location} . $inp; $inputdir = cwd; } else { unless ($^O eq 'MacOS') { INPUT: { $file = "atoms.inp", last INPUT if (not $ARGV[0]); $file = $ARGV[0], last INPUT if (-e $ARGV[0]); $file = $ARGV[0] . ".inp", last INPUT if (-e "$ARGV[0].inp"); $file = $ARGV[0] . "inp", last INPUT if (-e "$ARGV[0]inp"); die $ARGV[0] . ": " . $$Xray::Atoms::messages{'invalid_input'} . $/; } } else { require Mac::StandardFile; $file = Mac::StandardFile::StandardGetFile(0, 'TEXTclpt'); if ($file -> sfGood()) { $file = $file->sfFile(); } else { die "File opening canceled. Powder quitting.$/"; }; }; $inputdir = dirname($file); # if write_to_pwd is false... } my @sites = (); # list of sites my @cluster = (); # spherical cluster my @neutral = (); # charge neutral rhomboidal cluster ## =============================== run time screen messages my $v = $Xray::Atoms::VERSION; my $date = (split(" ", $cvs_info))[3] || ''; my $scriptv = (split(" ", $cvs_info))[2] || 'pre-release'; my $screen_line = "=" x 71; if ($opt{h}) { require Pod::Text; $^W=0; if ($Pod::Text::VERSION < 2.0) { Pod::Text::pod2text($0, *STDOUT); } elsif ($Pod::Text::VERSION >= 2.0) { my $parser = Pod::Text->new; open STDIN, $0; $parser->parse_from_filehandle; }; exit; }; print STDOUT <scattering()) ? 'CL' : 'Chantler'; $opt{I} and ($resource = "None"); Xray::Absorption -> load($resource); my $absorption_resource = Xray::Absorption -> current_resource; print STDOUT < powder.pl for Atoms $v using Atoms.pm $Xray::Atoms::module_version, ATP.pm $Xray::ATP::module_version Xtal.pm $Xray::Xtal::VERSION, space groups database $Xray::Xtal::sg_version Absorption.pm $Xray::Absorption::cvs_version $absorption_resource with perl $] on $^O. EOH and exit if ($opt{v}); ## =============================== define a cell, parse the input file, my $cell = Xray::Xtal::Cell -> new(); my $keywords = Xray::Atoms -> new(); $opt{q} && $keywords->make('quiet'=>1); $keywords -> parse_input($file, 0); die "\n" if $keywords->{cli_warn}; ($opt{c}) && $keywords->make(core=>$opt{c}); $keywords->make('identity'=>"Powder $scriptv", die=>0); ## =============================== determine the energy at which to calculate ($resource eq 'None') or Xray::Absorption -> load('elam'); if ($opt{e}) { # see Cookbook recipe 2.1 unless ($opt{e} =~ /^(?:\d+(?:\.\d*)?|\.\d+)$/) { # regex matching a number my ($el, $en) = ("", ""); ($el, $en) = split(/[-_]/, $opt{e}); $opt{e} = Xray::Absorption -> get_energy($el, $en); }; }; my $energy = $opt{e} || $keywords->{energy} || Xray::Absorption -> get_energy('Cu', 'kalpha1'); my $lambda = 2*PI*HBARC / $energy; ## the cutoff with this trick is about 111.3 ($lambda > $energy) and (($lambda, $energy) = ($energy, $lambda)); $keywords->make('energy'=>$energy, 'lambda'=>$lambda); ($resource eq 'None') or Xray::Absorption -> load($resource); ## =============================== fill up the cell and the sites $cell -> make( Space_group=>$keywords->{'space'} ); foreach my $param ('a', 'b', 'c', 'alpha', 'beta', 'gamma') { $cell -> make( $param=>$keywords->{$param} ); }; ($file eq '____stdin') and $file = 'the input data'; ( @{$keywords->{'sites'}} ) or croak "$$Xray::Atoms::messages{no_sites} $file$/"; my $nsites = 0; foreach my $this (@{$keywords->{'sites'}}) { $sites[$nsites] = Xray::Xtal::Site -> new($nsites); $sites[$nsites] -> make(Element=>$$this[0], X=>$$this[1]+${$keywords->{"shift"}}[0], Y=>$$this[2]+${$keywords->{"shift"}}[1], Z=>$$this[3]+${$keywords->{"shift"}}[2] ); ($$this[4]) && ( $sites[$nsites] -> make(Tag=>$$this[4]) ); ($$this[5]) && ( $sites[$nsites] -> make(Occupancy=>$$this[5]) ); ## cache f' and f" for this site and this energy $sites[$nsites] -> make(F1=>scalar Xray::Absorption->cross_section($$this[0],$energy,'f1')); $sites[$nsites] -> make(F2=>scalar Xray::Absorption->cross_section($$this[0],$energy,'f2')); ++$nsites; }; ## =============================== error check, populate the cell, set rmax $cell -> verify_cell(); $cell -> populate(\@sites); $keywords -> verify_keywords($cell, \@sites, 0, 1); ## =============================== some error checking ($opt{q}) or print $cell -> warn_shift(), $cell -> cell_check(); ## =============================== dump... if ($opt{D}) { use Data::Dumper; print Data::Dumper->Dump([$keywords, $cell], [qw/*keywords *cell/]); exit; }; ## =============================== determine bounds of calculation my $max_order = $keywords -> {maxorder} || 0; ## the $max_order variable will be eval-ed a little below. thus we ## must do some taint checking of the value of the $opt{m} variable if ($opt{m}) { if ($opt{m} =~ /^([+-]?)(?=\d|\.\d)\d*(\.\d*)?([Ee]([+-]?\d+))?$/) { $max_order = int($opt{m}); } else { warn "max_order should be an integer or a float$/"; }; }; ## require Safe; ## my $cpt = new Safe; ## $ {$cpt->varglob('m')} = $cpt->reval($opt{m}); ## $max_order = $ {$cpt->varglob('m')}; ## ($max_order) || warn " Tainted value for max_order found. Reset to default.$/"; $max_order ||= 12; my $class = $cell -> crystal_class; my ($hrange, $krange, $lrange); CLASS: { ($class eq 'cubic') and do { $hrange = "(0 .. \$max_order)"; $krange = "(0 .. \$h)"; $lrange = "(0 .. \$k)"; last CLASS; }; ($class eq 'trigonal') and do { die " Sorry, no trigonal yet$/"; }; (($class eq 'hexagonal') or ($class eq 'tetragonal')) and do { $hrange = "(0 .. \$max_order)"; $krange = "(0 .. \$h)"; $lrange = "(0 .. \$max_order)"; last CLASS; }; do { # ortho, mono, tri $hrange = "(0 .. \$max_order)"; $krange = "(0 .. \$max_order)"; $lrange = "(0 .. \$max_order)"; last CLASS; }; }; $$Xray::Atoms::messages{powder_comp} = "Computing powder diffraction"; ($opt{q}) or printf " %s -- %8.2f eV (%.4f Å)$/", $$Xray::Atoms::messages{powder_comp}, $energy, $lambda; my %peaks; foreach my $h (eval $hrange) { foreach my $k (eval $krange) { foreach my $l (eval $lrange) { next unless $h||$k||$l; # watch out for (0,0,0) my %f0 = (); my $d = $cell -> d_spacing($h, $k, $l); next if (($lambda / (2*$d)) > 1); # unreachable reflections at this energy my $theta = asin($lambda / (2*$d)); $theta *= 180/PI; my $twoth = $theta * 2; my ($real, $imag, $m) = (0, 0, 0); foreach my $s (@sites) { my ($positions, $tag, $elem, $occ, $f1, $f2, $b) = $s -> attributes('Positions', 'Tag', 'Element', 'Occupancy', 'F1', 'F2', 'B'); $f0{$elem} ||= Xray::Scattering->get_f($elem, $d); # memoize for a bit of speed my ($freal, $fimag) = ($f0{$elem}+$f1, $f2); foreach my $pos (@$positions) { my $phase = $$pos[0]*$h + $$pos[1]*$k + $$pos[2]*$l; $phase *= 2 * PI; $real += $occ * (cos($phase)*$freal - sin($phase)*$fimag); $imag += $occ * (sin($phase)*$freal + cos($phase)*$fimag); }; $m = $b*(sin($theta)/$lambda)**2; }; (abs($real) < EPSI) and $real = 0; (abs($imag) < EPSI) and $imag = 0; next unless ($real or $imag); ## just cache the values of the structure factor. computing ## intensity will happen when the atp file is parsed @{$peaks{$twoth}} = ($h, $k, $l, $real, $imag, $m); }; }; }; ## sort and prep for atp my @calculation; foreach my $tth (sort {$a <=> $b} (keys(%peaks))) { push @calculation, [$tth, @{$peaks{$tth}}]; }; ## =============================== open the output file and make the file header my ($fh, $atp, $outfile); if (defined %{$keywords->{'atp'}}) { LOOP: while (($atp, $outfile) = each(%{$keywords->{'files'}})) { last LOOP; # just the first (should only be one) }; # there must be a better way! } else { $atp = 'powder'; }; ($atp =~ /^powder/) and ($atp = 'powder'); ($opt{t}) and $atp = $opt{t}; my $data = ""; my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@calculation, \@neutral, \$data); if ($opt{s}) { $fh = *STDOUT; $outfile = "to standard output"; } else { $outfile = $opt{o} || $default_name; unless ($keywords->{'write_to_pwd'}) { $outfile = File::Spec -> catfile($inputdir, $outfile); }; $fh = IO::File->new(); open $fh, ">".$outfile or die $$Xray::Atoms::messages{cannot_write} . $outfile . $/; } print $fh $data; ($opt{s}) or close $fh; ($opt{q}) or print STDOUT " $atp: ", $$Xray::Atoms::messages{'writing'}, " ", $outfile, $/; ## =============================== finish up ($opt{q}) or print STDOUT $screen_line, $/, $/; sub asin { atan2($_[0], sqrt(1 - $_[0] * $_[0])) } 1; ###################################################################### ## End of main program powder =head1 NAME Powder - Simulate powder diffraction for a crystal =head1 SYNOPSIS powder [-m#] [-e#] [-AIqvh] [-t atptype] [-o file] input_file =head1 DESCRIPTION Take crystallographic data from the input file given on the command line and compute a powder diffraction simulation for the crystal described in the that input file. By default, the simulation is made at the copper Kalpha1 energy, although a different energy can be specified. If the input file specified at the command line is '-', then input is read from STDIN. Several command line switches can be used to override the contents of the input files. output file flags -t s user supplied template -o f output file name -O write to STDOUT operational flags -I ignore anomalous corrections to the scattering factors -A use a named file from the Atoms Database -e # override the value of energy with the given value -m # override the value of maxorder with the given value (12) -q suppress screen messages -v write version information and exit -h write this message and exit # = number f = file s = string The argument to -e can be an energy, a wavelength, or a string such as "cu_kalpha1" or "Pt-Lbeta2" (i.e. an element symbol and a line symbol separated by a dash or an underscore, case does not matter). Line energies from the Elam tables (see L) are used. For complete information about Powder and/or Atoms, consult the documentation. =head1 AUTHOR Bruce Ravel, ravel@phys.washington.edu my homepage http://feff.phys.washington.edu/~ravel/ the Atoms homepage http://feff.phys.washington.edu/~ravel/software/atoms/ =cut horae-071~svn536/attic/Ifeffit.pm.4windows0000644000175000017500000001253710750170017017441 0ustar segresegre# This file was automatically generated by SWIG package Ifeffit; use strict; use Carp; use vars qw($VERSION @ISA @EXPORT @EXPORT_OK $AUTOLOAD); require Exporter; require DynaLoader; @ISA = qw(Exporter DynaLoader); @EXPORT = qw(ifeffit); @EXPORT_OK = qw(get_scalar get_string get_array put_scalar put_string put_array get_info get_echo); $VERSION = '1.2'; bootstrap Ifeffit $VERSION; sub ifeffit ($) { my @com = split(/\n/, $_[0]); my ($c, $ret) ; foreach $c (@com) {$ret = Ifeffit::iff_exec($c); }; return $ret; } sub get_scalar ($) { my $val = ptrcreate("double"); my $ret = undef; if (Ifeffit::iff_get_scalar($_[0],$val) == 0) { $ret = ptrvalue($val); } ptrfree($val); return $ret; } sub put_scalar ($$) { return (ifeffit("set $_[0] = $_[1]")) ? undef: $_[1]; } # now initialize interpreter # and get compiled-in parameters for max array size. &ifeffit(" \n"); my $MAX_ARRAY_PTS = get_scalar("&maxpts"); # print " MAX $MAX_ARRAY_PTS\n"; sub get_string ($) { my $str = " "x512; my $len = Ifeffit::iff_get_string($_[0],$str); return ($len) ? substr($str,0,$len) : " "; } sub put_string ($$) { my $inp = $_[0]; $inp = "\$".$inp unless ($inp =~ /^(\$)/o); return ifeffit("set $inp = $_[1]"); } sub get_array ($) { # note the use of MAX_ARRAY_PTS !!! my $ptr = ptrcreate("double",0,$MAX_ARRAY_PTS); my @arr = (); my $npts = Ifeffit::iff_get_array($_[0],$ptr); my $i; if ($npts) { for ($i = 0; $i < $npts; $i++) { $arr[$i] = ptrvalue($ptr,$i);} } ptrfree($ptr); return @arr; } sub put_array ($$) { my $npts = $#{$_[1]} + 1; if ($npts > $MAX_ARRAY_PTS) { $npts = $MAX_ARRAY_PTS;} my $ptr = ptrcreate("double",0,$npts); my $p_npts = ptrcreate("int"); ptrset($p_npts, $npts); my ($i,$x); for ($i = 0; $i < $npts; $i++) { ptrset($ptr, ${$_[1]}[$i], $i); } my $ret = Ifeffit::iff_put_array($_[0], $p_npts, $ptr); ptrfree($ptr); ptrfree($p_npts); return $ret; } sub get_echo () { my $str = " "x512; my $len = Ifeffit::iff_get_echo($str); return ($len) ? substr($str,0,$len) : " "; } 1; __END__ =head1 NAME Ifeffit - Perl interface to the IFEFFIT XAFS Analysis library. =head1 SYNOPSIS use Ifeffit; use Ifeffit qw(put_scalar put_string put_array); use Ifeffit qw(get_scalar get_string get_array); my ($kmin, $my_file, $file_type ) = (0.01, "Cu.xmu", "xmu"); put_scalar("rbkg", 1.1); put_scalar("kmin", $kmin); put_string("filename", $my_file); ifeffit(" read_data($my_file, prefix= my,"); ifeffit(" type= $file_type)"); ifeffit(" newplot (energy, xmu ) "); my $e0 = get_scalar("e0"); print "e0 = $e0 , rbkg = " ,get_scalar("rbkg"), "\n"; =head1 DESCRIPTION The Ifeffit Perl Module gives access to the ifeffit library for XAFS analysis. The module provides seven perl functions - B, B, B, B, B, B, and B. The B is always provided (ie, exported by the "use Ifeffit;" pragma), but the other commands must be explicitly imported, as shown above. =head2 ifeffit The ifeffit function provides the main interface to the ifeffit engine. The character string argument is interpreted as an ifeffit command. Ifeffit returns 0 if a valid command is sent and fully processed, -1 if a partial command has been sent (so that it will be expecting the rest of the command next), 1 if the "quit" command has been sent, and other non-zero valuses on error. The syntax for and meaning of command lines to ifeffit is described in I of the Ifeffit distribution. The syntax for the perl function is C<$i = ifeffit("plot(my.x, my.y)");> =head2 put_scalar This sets the value of a named scalar in the list of ifeffit data. The set value is returned on successful execution. The syntax is C<$i = put_scalar("kweight", 2.0);>. which is equivalent to C<$i = ifeffit("kweight = 2.0");> But having a choice seems like the perl way. =head2 get_scalar This returns the value of a named ifeffit scalar. The syntax is C<$value = get_scalar("x");> =head2 put_string This sets the value of a named ifeffit string. The value is returned on successful execution. The syntax is C<$i = put_text("home", "the merry old land of oz");>. The same effect could be achieved with the command C<$i = ifeffit("set \$home = 'the merry old land of oz'");>. but B takes care of the icky leading dollar sign, and returns the string instead of a simple exit status. =head2 get_string This returns the value of a named ifeffit string. The syntax is C<$bg = get_string("plot_bg");> =head2 put_array This copies a perl array of numeric values to an ifeffit array. The syntax is C which creates (or overwrites) the ifeffit array I, and fill it with the values of the perl array I<@array>. Note that the B to the array is passed into B, not the whole array itself! =head2 get_array This gets the values of an ifeffit array of numeric values. The syntax is C<@array = get_array("my.array");> which will fill the perl array B<@array> with the ifeffit array I. =head1 AUTHOR Matthew Newville -- newville@cars.uchicago.edu =head1 SEE ALSO ifeffit, Ifeffit Reference Manual, perl(1) PGPERL, PDL, GNU ReadLine Library =cut horae-071~svn536/attic/ifeffit_wrap.c.source0000644000175000017500000012150410750170017020055 0ustar segresegre/* ---------------------------------------------------------------------------- * This file was automatically generated by SWIG (http://www.swig.org). * Version 1.3.16u-20021020-0914 * * This file is not intended to be easily readable and contains a number of * coding conventions designed to improve portability and efficiency. Do not make * changes to this file unless you know what you are doing--modify the SWIG * interface file instead. * ----------------------------------------------------------------------------- */ /*********************************************************************** * common.swg * * This file contains generic SWIG runtime support for pointer * type checking as well as a few commonly used macros to control * external linkage. * * Author : David Beazley (beazley@cs.uchicago.edu) * * Copyright (c) 1999-2000, The University of Chicago * * This file may be freely redistributed without license or fee provided * this copyright message remains intact. ************************************************************************/ #include #if defined(_WIN32) || defined(__WIN32__) # if defined(_MSC_VER) # if defined(STATIC_LINKED) # define SWIGEXPORT(a) a # define SWIGIMPORT(a) extern a # else # define SWIGEXPORT(a) __declspec(dllexport) a # define SWIGIMPORT(a) extern a # endif # else # if defined(__BORLANDC__) # define SWIGEXPORT(a) a _export # define SWIGIMPORT(a) a _export # else # define SWIGEXPORT(a) a # define SWIGIMPORT(a) a # endif # endif #else # define SWIGEXPORT(a) a # define SWIGIMPORT(a) a #endif #ifdef SWIG_GLOBAL #define SWIGRUNTIME(a) SWIGEXPORT(a) #else #define SWIGRUNTIME(a) static a #endif #ifdef __cplusplus extern "C" { #endif typedef void *(*swig_converter_func)(void *); typedef struct swig_type_info *(*swig_dycast_func)(void **); typedef struct swig_type_info { const char *name; swig_converter_func converter; const char *str; void *clientdata; swig_dycast_func dcast; struct swig_type_info *next; struct swig_type_info *prev; } swig_type_info; #ifdef SWIG_NOINCLUDE SWIGIMPORT(swig_type_info *) SWIG_TypeRegister(swig_type_info *); SWIGIMPORT(swig_type_info *) SWIG_TypeCheck(char *c, swig_type_info *); SWIGIMPORT(void *) SWIG_TypeCast(swig_type_info *, void *); SWIGIMPORT(swig_type_info *) SWIG_TypeDynamicCast(swig_type_info *, void **); SWIGIMPORT(swig_type_info *) SWIG_TypeQuery(const char *); SWIGIMPORT(void) SWIG_TypeClientData(swig_type_info *, void *); #else static swig_type_info *swig_type_list = 0; /* Register a type mapping with the type-checking */ SWIGRUNTIME(swig_type_info *) SWIG_TypeRegister(swig_type_info *ti) { swig_type_info *tc, *head, *ret, *next; /* Check to see if this type has already been registered */ tc = swig_type_list; while (tc) { if (strcmp(tc->name, ti->name) == 0) { /* Already exists in the table. Just add additional types to the list */ if (tc->clientdata) ti->clientdata = tc->clientdata; head = tc; next = tc->next; goto l1; } tc = tc->prev; } head = ti; next = 0; /* Place in list */ ti->prev = swig_type_list; swig_type_list = ti; /* Build linked lists */ l1: ret = head; tc = ti + 1; /* Patch up the rest of the links */ while (tc->name) { head->next = tc; tc->prev = head; head = tc; tc++; } head->next = next; return ret; } /* Check the typename */ SWIGRUNTIME(swig_type_info *) SWIG_TypeCheck(char *c, swig_type_info *ty) { swig_type_info *s; if (!ty) return 0; /* Void pointer */ s = ty->next; /* First element always just a name */ do { if (strcmp(s->name,c) == 0) { if (s == ty->next) return s; /* Move s to the top of the linked list */ s->prev->next = s->next; if (s->next) { s->next->prev = s->prev; } /* Insert s as second element in the list */ s->next = ty->next; if (ty->next) ty->next->prev = s; ty->next = s; return s; } s = s->next; } while (s && (s != ty->next)); return 0; } /* Cast a pointer up an inheritance hierarchy */ SWIGRUNTIME(void *) SWIG_TypeCast(swig_type_info *ty, void *ptr) { if ((!ty) || (!ty->converter)) return ptr; return (*ty->converter)(ptr); } /* Dynamic pointer casting. Down an inheritance hierarchy */ SWIGRUNTIME(swig_type_info *) SWIG_TypeDynamicCast(swig_type_info *ty, void **ptr) { swig_type_info *lastty = ty; if (!ty || !ty->dcast) return ty; while (ty && (ty->dcast)) { ty = (*ty->dcast)(ptr); if (ty) lastty = ty; } return lastty; } /* Search for a swig_type_info structure */ SWIGRUNTIME(swig_type_info *) SWIG_TypeQuery(const char *name) { swig_type_info *ty = swig_type_list; while (ty) { if (ty->str && (strcmp(name,ty->str) == 0)) return ty; if (ty->name && (strcmp(name,ty->name) == 0)) return ty; ty = ty->prev; } return 0; } /* Set the clientdata field for a type */ SWIGRUNTIME(void) SWIG_TypeClientData(swig_type_info *ti, void *clientdata) { swig_type_info *tc, *equiv; if (ti->clientdata) return; ti->clientdata = clientdata; equiv = ti->next; while (equiv) { if (!equiv->converter) { tc = swig_type_list; while (tc) { if ((strcmp(tc->name, equiv->name) == 0)) SWIG_TypeClientData(tc,clientdata); tc = tc->prev; } } equiv = equiv->next; } } #endif #ifdef __cplusplus } #endif /* ----------------------------------------------------------------------------- * perl5.swg * * Perl5 runtime library * $Header: /cvs/projects/SWIG/Lib/perl5/Attic/perlrun.swg,v 1.1.2.10 2002/09/02 22:54:30 beazley Exp $ * ----------------------------------------------------------------------------- */ #define SWIGPERL #define SWIGPERL5 #ifdef __cplusplus /* Needed on some windows machines---since MS plays funny games with the header files under C++ */ #include #include extern "C" { #endif #include "EXTERN.h" #include "perl.h" #include "XSUB.h" /* Get rid of free and malloc defined by perl */ #undef free #undef malloc #ifndef pTHX_ #define pTHX_ #endif #include #ifdef __cplusplus } #endif /* Macro to call an XS function */ #ifdef PERL_OBJECT #define SWIG_CALLXS(_name) _name(cv,pPerl) #else #ifndef MULTIPLICITY #define SWIG_CALLXS(_name) _name(cv) #else #define SWIG_CALLXS(_name) _name(PERL_GET_THX, cv) #endif #endif /* Macros for low-level exception handling */ #define SWIG_fail goto fail #define SWIG_croak(x) while ((_swigerr = (const char *) x)) goto fail #define SWIG_MAX_ERRMSG 256 /* Note: SwigMagicFuncHack is a typedef used to get the C++ compiler to just shut up already */ #ifdef PERL_OBJECT #define MAGIC_PPERL CPerlObj *pPerl = (CPerlObj *) this; typedef int (CPerlObj::*SwigMagicFunc)(SV *, MAGIC *); #ifdef __cplusplus extern "C" { #endif typedef int (CPerlObj::*SwigMagicFuncHack)(SV *, MAGIC *); #ifdef __cplusplus } #endif #define SWIG_MAGIC(a,b) (SV *a, MAGIC *b) #define SWIGCLASS_STATIC #else #define MAGIC_PPERL #define SWIGCLASS_STATIC static #ifndef MULTIPLICITY #define SWIG_MAGIC(a,b) (SV *a, MAGIC *b) typedef int (*SwigMagicFunc)(SV *, MAGIC *); #ifdef __cplusplus extern "C" { #endif typedef int (*SwigMagicFuncHack)(SV *, MAGIC *); #ifdef __cplusplus } #endif #else #define SWIG_MAGIC(a,b) (struct interpreter *interp, SV *a, MAGIC *b) typedef int (*SwigMagicFunc)(struct interpreter *, SV *, MAGIC *); #ifdef __cplusplus extern "C" { #endif typedef int (*SwigMagicFuncHack)(struct interpreter *, SV *, MAGIC *); #ifdef __cplusplus } #endif #endif #endif #if defined(WIN32) && defined(PERL_OBJECT) && !defined(PerlIO_exportFILE) #define PerlIO_exportFILE(fh,fl) (FILE*)(fh) #endif /* Modifications for newer Perl 5.005 releases */ #if !defined(PERL_REVISION) || ((PERL_REVISION >= 5) && ((PERL_VERSION < 5) || ((PERL_VERSION == 5) && (PERL_SUBVERSION < 50)))) #ifndef PL_sv_yes #define PL_sv_yes sv_yes #endif #ifndef PL_sv_undef #define PL_sv_undef sv_undef #endif #ifndef PL_na #define PL_na na #endif #endif #include #ifdef __cplusplus extern "C" { #endif #ifdef SWIG_NOINCLUDE #ifndef PERL_OBJECT extern int SWIG_ConvertPtr(SV *, void **, swig_type_info *, int flags); extern void SWIG_MakePtr(SV *, void *, swig_type_info *, int flags); #else extern int _SWIG_ConvertPtr(CPerlObj *, SV *, void **, swig_type_info *,int flags); extern void _SWIG_MakePtr(CPerlObj *, SV *, void *, swig_type_info *, int flags); #define SWIG_ConvertPtr(a,b,c,d) _SWIG_ConvertPtr(pPerl,a,b,c,d) #define SWIG_MakePtr(a,b,c,d) _SWIG_MakePtr(pPerl,a,b,c,d) #endif #else /* Function for getting a pointer value */ #ifndef PERL_OBJECT SWIGRUNTIME(int) SWIG_ConvertPtr(SV *sv, void **ptr, swig_type_info *_t, int flags) #else #define SWIG_ConvertPtr(a,b,c,d) _SWIG_ConvertPtr(pPerl,a,b,c,d) SWIGRUNTIME(int) _SWIG_ConvertPtr(CPerlObj *pPerl, SV *sv, void **ptr, swig_type_info *_t, int flags) #endif { char *_c; swig_type_info *tc; IV tmp; /* If magical, apply more magic */ if (SvGMAGICAL(sv)) mg_get(sv); /* Check to see if this is an object */ if (sv_isobject(sv)) { SV *tsv = (SV*) SvRV(sv); if ((SvTYPE(tsv) == SVt_PVHV)) { MAGIC *mg; if (SvMAGICAL(tsv)) { mg = mg_find(tsv,'P'); if (mg) { SV *rsv = mg->mg_obj; if (sv_isobject(rsv)) { tmp = SvIV((SV*)SvRV(rsv)); } } } else { return -1; } } else { tmp = SvIV((SV*)SvRV(sv)); } if (!_t) { *(ptr) = (void *) tmp; return 0; } } else if (! SvOK(sv)) { /* Check for undef */ *(ptr) = (void *) 0; return 0; } else if (SvTYPE(sv) == SVt_RV) { /* Check for NULL pointer */ *(ptr) = (void *) 0; if (!SvROK(sv)) return 0; else return -1; } else { /* Don't know what it is */ *(ptr) = (void *) 0; return -1; } if (_t) { /* Now see if the types match */ _c = HvNAME(SvSTASH(SvRV(sv))); tc = SWIG_TypeCheck(_c,_t); if (!tc) { *ptr = (void *) tmp; return -1; } *ptr = SWIG_TypeCast(tc,(void *)tmp); return 0; } *ptr = (void *) tmp; return 0; } #ifndef PERL_OBJECT SWIGRUNTIME(void) SWIG_MakePtr(SV *sv, void *ptr, swig_type_info *t,int flags) #else #define SWIG_MakePtr(a,b,c,d) _SWIG_MakePtr(pPerl,a,b,c,d) SWIGRUNTIME(void) _SWIG_MakePtr(CPerlObj *pPerl, SV *sv, void *ptr, swig_type_info *t, int flags) #endif { sv_setref_pv(sv, (char *) t->name, ptr); } #endif typedef XS(SwigPerlWrapper); typedef SwigPerlWrapper *SwigPerlWrapperPtr; /* Structure for command table */ typedef struct { const char *name; SwigPerlWrapperPtr wrapper; } swig_command_info; /* Information for constant table */ #define SWIG_INT 1 #define SWIG_FLOAT 2 #define SWIG_STRING 3 #define SWIG_POINTER 4 #define SWIG_BINARY 5 /* Constant information structure */ typedef struct swig_constant_info { int type; const char *name; long lvalue; double dvalue; void *pvalue; swig_type_info **ptype; } swig_constant_info; #ifdef __cplusplus } #endif /* Structure for variable table */ typedef struct { const char *name; SwigMagicFunc set; SwigMagicFunc get; swig_type_info **type; } swig_variable_info; /* Magic variable code */ #ifndef PERL_OBJECT #define swig_create_magic(s,a,b,c) _swig_create_magic(s,a,b,c) #ifndef MULTIPLICITY static void _swig_create_magic(SV *sv, char *name, int (*set)(SV *, MAGIC *), int \ (*get)(SV *,MAGIC *)) { #else static void _swig_create_magic(SV *sv, char *name, int (*set)(struct interpreter*,\ SV *, MAGIC *), int (*get)(struct interpreter*, SV *,MAGIC *)) { #endif #else #define swig_create_magic(s,a,b,c) _swig_create_magic(pPerl,s,a,b,c) static void _swig_create_magic(CPerlObj *pPerl, SV *sv, const char *name, int (CPerlObj::*set)(SV *, MAGIC *), int (CPerlObj::*get)(SV *, MAGIC *)) { #endif MAGIC *mg; sv_magic(sv,sv,'U',(char *) name,strlen(name)); mg = mg_find(sv,'U'); mg->mg_virtual = (MGVTBL *) malloc(sizeof(MGVTBL)); mg->mg_virtual->svt_get = (SwigMagicFuncHack) get; mg->mg_virtual->svt_set = (SwigMagicFuncHack) set; mg->mg_virtual->svt_len = 0; mg->mg_virtual->svt_clear = 0; mg->mg_virtual->svt_free = 0; } /* -------- TYPES TABLE (BEGIN) -------- */ #define SWIGTYPE_p_double swig_types[0] #define SWIGTYPE_p_int swig_types[1] static swig_type_info *swig_types[3]; /* -------- TYPES TABLE (END) -------- */ #define SWIG_init boot_Ifeffit #define SWIG_name "Ifeffit::boot_Ifeffit" #define SWIG_prefix "Ifeffit::" #ifdef __cplusplus extern "C" #endif #ifndef PERL_OBJECT #ifndef MULTIPLICITY SWIGEXPORT(void) SWIG_init (CV* cv); #else SWIGEXPORT(void) SWIG_init (pTHXo_ CV* cv); #endif #else SWIGEXPORT(void) SWIG_init (CV *cv, CPerlObj *); #endif #include "ifeffit.h" static int *new_Pint() { return (int *) calloc(1,sizeof(int)); } static int *copy_Pint(int value) { int *self = (int *) calloc(1,sizeof(int)); *self = value; return self; } static void delete_Pint(int *self) { if (self) free(self); } static void Pint_assign(int *self, int value) { *self = value; } static int Pint_value(int *self) { return *self; } static double *new_Pdbl() { return (double *) calloc(1,sizeof(double)); } static double *copy_Pdbl(double value) { double *self = (double *) calloc(1,sizeof(double)); *self = value; return self; } static void delete_Pdbl(double *self) { if (self) free(self); } static void Pdbl_assign(double *self, double value) { *self = value; } static double Pdbl_value(double *self) { return *self; } static double *new_Parr(int nelements) { return (double *) calloc(nelements,sizeof(double)); } static void delete_Parr(double *ary) { free(ary); } static double Parr_getitem(double *ary, int index) { return ary[index]; } static void Parr_setitem(double *ary, int index, double value) { ary[index] = value; } #ifdef PERL_OBJECT #define MAGIC_CLASS _wrap_Ifeffit_var:: class _wrap_Ifeffit_var : public CPerlObj { public: #else #define MAGIC_CLASS #endif SWIGCLASS_STATIC int swig_magic_readonly(pTHX_ SV *sv, MAGIC *mg) { MAGIC_PPERL sv = sv; mg = mg; croak("Value is read-only."); return 0; } #ifdef PERL_OBJECT }; #endif #ifdef __cplusplus extern "C" { #endif XS(_wrap_iff_exec) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: iff_exec(char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); result = (int)iff_exec(arg1); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_ifeffit) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: ifeffit(char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); result = (int)ifeffit(arg1); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_get_string) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; char *arg2 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: iff_get_string(char *,char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); if (!SvOK((SV*) ST(1))) arg2 = 0; else arg2 = (char *) SvPV(ST(1), PL_na); result = (int)iff_get_string(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_put_string) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; char *arg2 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: iff_put_string(char *,char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); if (!SvOK((SV*) ST(1))) arg2 = 0; else arg2 = (char *) SvPV(ST(1), PL_na); result = (int)iff_put_string(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_get_scalar) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; double *arg2 = (double *) 0 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: iff_get_scalar(char *,double *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 2 of iff_get_scalar. Expected _p_double"); } } result = (int)iff_get_scalar(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_put_scalar) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; double *arg2 = (double *) 0 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: iff_put_scalar(char *,double *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 2 of iff_put_scalar. Expected _p_double"); } } result = (int)iff_put_scalar(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_get_array) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; double *arg2 = (double *) 0 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: iff_get_array(char *,double *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 2 of iff_get_array. Expected _p_double"); } } result = (int)iff_get_array(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_put_array) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int *arg2 = (int *) 0 ; double *arg3 = (double *) 0 ; int result; int argvi = 0; dXSARGS; if ((items < 3) || (items > 3)) { SWIG_croak("Usage: iff_put_array(char *,int *,double *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_int,0) < 0) { SWIG_croak("Type error in argument 2 of iff_put_array. Expected _p_int"); } } { if (SWIG_ConvertPtr(ST(2), (void **) &arg3, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 3 of iff_put_array. Expected _p_double"); } } result = (int)iff_put_array(arg1,arg2,arg3); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_get_echo) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: iff_get_echo(char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); result = (int)iff_get_echo(arg1); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_strval) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; char *result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: iff_strval(char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); result = (char *)iff_strval(arg1); ST(argvi) = sv_newmortal(); if (result) { sv_setpv((SV*)ST(argvi++), (char *) result); }else { sv_setsv((SV*)ST(argvi++), &PL_sv_undef); } XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iff_scaval) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; double result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: iff_scaval(char *);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); result = (double)iff_scaval(arg1); ST(argvi) = sv_newmortal(); sv_setnv(ST(argvi++), (double) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_ifeffit_) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int arg2 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: ifeffit_(char *,int);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); arg2 = (int) SvIV(ST(1)); result = (int)ifeffit_(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iffgetstr_) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; char *arg2 ; int arg3 ; int arg4 ; int result; int argvi = 0; dXSARGS; if ((items < 4) || (items > 4)) { SWIG_croak("Usage: iffgetstr_(char *,char *,int,int);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); if (!SvOK((SV*) ST(1))) arg2 = 0; else arg2 = (char *) SvPV(ST(1), PL_na); arg3 = (int) SvIV(ST(2)); arg4 = (int) SvIV(ST(3)); result = (int)iffgetstr_(arg1,arg2,arg3,arg4); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iffgetsca_) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; double *arg2 = (double *) 0 ; int arg3 ; int result; int argvi = 0; dXSARGS; if ((items < 3) || (items > 3)) { SWIG_croak("Usage: iffgetsca_(char *,double *,int);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 2 of iffgetsca_. Expected _p_double"); } } arg3 = (int) SvIV(ST(2)); result = (int)iffgetsca_(arg1,arg2,arg3); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iffgetarr_) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; double *arg2 = (double *) 0 ; int arg3 ; int result; int argvi = 0; dXSARGS; if ((items < 3) || (items > 3)) { SWIG_croak("Usage: iffgetarr_(char *,double *,int);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 2 of iffgetarr_. Expected _p_double"); } } arg3 = (int) SvIV(ST(2)); result = (int)iffgetarr_(arg1,arg2,arg3); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iffputarr_) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int *arg2 = (int *) 0 ; double *arg3 = (double *) 0 ; int arg4 ; int result; int argvi = 0; dXSARGS; if ((items < 4) || (items > 4)) { SWIG_croak("Usage: iffputarr_(char *,int *,double *,int);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); { if (SWIG_ConvertPtr(ST(1), (void **) &arg2, SWIGTYPE_p_int,0) < 0) { SWIG_croak("Type error in argument 2 of iffputarr_. Expected _p_int"); } } { if (SWIG_ConvertPtr(ST(2), (void **) &arg3, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 3 of iffputarr_. Expected _p_double"); } } arg4 = (int) SvIV(ST(3)); result = (int)iffputarr_(arg1,arg2,arg3,arg4); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_iffgetecho_) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { char *arg1 ; int arg2 ; int result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: iffgetecho_(char *,int);"); } if (!SvOK((SV*) ST(0))) arg1 = 0; else arg1 = (char *) SvPV(ST(0), PL_na); arg2 = (int) SvIV(ST(1)); result = (int)iffgetecho_(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_new_Pint) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { int *result; int argvi = 0; dXSARGS; if ((items < 0) || (items > 0)) { SWIG_croak("Usage: new_Pint();"); } result = (int *)new_Pint(); ST(argvi) = sv_newmortal(); SWIG_MakePtr(ST(argvi++), (void *) result, SWIGTYPE_p_int,0); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_copy_Pint) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { int arg1 ; int *result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: copy_Pint(value);"); } arg1 = (int) SvIV(ST(0)); result = (int *)copy_Pint(arg1); ST(argvi) = sv_newmortal(); SWIG_MakePtr(ST(argvi++), (void *) result, SWIGTYPE_p_int,0); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_delete_Pint) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { int *arg1 = (int *) 0 ; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: delete_Pint(self);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_int,0) < 0) { SWIG_croak("Type error in argument 1 of delete_Pint. Expected _p_int"); } } delete_Pint(arg1); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_Pint_assign) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { int *arg1 = (int *) 0 ; int arg2 ; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: Pint_assign(self,value);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_int,0) < 0) { SWIG_croak("Type error in argument 1 of Pint_assign. Expected _p_int"); } } arg2 = (int) SvIV(ST(1)); Pint_assign(arg1,arg2); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_Pint_value) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { int *arg1 = (int *) 0 ; int result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: Pint_value(self);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_int,0) < 0) { SWIG_croak("Type error in argument 1 of Pint_value. Expected _p_int"); } } result = (int)Pint_value(arg1); ST(argvi) = sv_newmortal(); sv_setiv(ST(argvi++), (IV) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_new_Pdbl) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *result; int argvi = 0; dXSARGS; if ((items < 0) || (items > 0)) { SWIG_croak("Usage: new_Pdbl();"); } result = (double *)new_Pdbl(); ST(argvi) = sv_newmortal(); SWIG_MakePtr(ST(argvi++), (void *) result, SWIGTYPE_p_double,0); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_copy_Pdbl) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double arg1 ; double *result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: copy_Pdbl(value);"); } arg1 = (double) SvNV(ST(0)); result = (double *)copy_Pdbl(arg1); ST(argvi) = sv_newmortal(); SWIG_MakePtr(ST(argvi++), (void *) result, SWIGTYPE_p_double,0); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_delete_Pdbl) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *arg1 = (double *) 0 ; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: delete_Pdbl(self);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 1 of delete_Pdbl. Expected _p_double"); } } delete_Pdbl(arg1); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_Pdbl_assign) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *arg1 = (double *) 0 ; double arg2 ; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: Pdbl_assign(self,value);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 1 of Pdbl_assign. Expected _p_double"); } } arg2 = (double) SvNV(ST(1)); Pdbl_assign(arg1,arg2); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_Pdbl_value) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *arg1 = (double *) 0 ; double result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: Pdbl_value(self);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 1 of Pdbl_value. Expected _p_double"); } } result = (double)Pdbl_value(arg1); ST(argvi) = sv_newmortal(); sv_setnv(ST(argvi++), (double) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_new_Parr) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { int arg1 ; double *result; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: new_Parr(nelements);"); } arg1 = (int) SvIV(ST(0)); result = (double *)new_Parr(arg1); ST(argvi) = sv_newmortal(); SWIG_MakePtr(ST(argvi++), (void *) result, SWIGTYPE_p_double,0); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_delete_Parr) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *arg1 = (double *) 0 ; int argvi = 0; dXSARGS; if ((items < 1) || (items > 1)) { SWIG_croak("Usage: delete_Parr(ary);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 1 of delete_Parr. Expected _p_double"); } } delete_Parr(arg1); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_Parr_getitem) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *arg1 = (double *) 0 ; int arg2 ; double result; int argvi = 0; dXSARGS; if ((items < 2) || (items > 2)) { SWIG_croak("Usage: Parr_getitem(ary,index);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 1 of Parr_getitem. Expected _p_double"); } } arg2 = (int) SvIV(ST(1)); result = (double)Parr_getitem(arg1,arg2); ST(argvi) = sv_newmortal(); sv_setnv(ST(argvi++), (double) result); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } XS(_wrap_Parr_setitem) { char _swigmsg[SWIG_MAX_ERRMSG] = ""; const char *_swigerr = _swigmsg; { double *arg1 = (double *) 0 ; int arg2 ; double arg3 ; int argvi = 0; dXSARGS; if ((items < 3) || (items > 3)) { SWIG_croak("Usage: Parr_setitem(ary,index,value);"); } { if (SWIG_ConvertPtr(ST(0), (void **) &arg1, SWIGTYPE_p_double,0) < 0) { SWIG_croak("Type error in argument 1 of Parr_setitem. Expected _p_double"); } } arg2 = (int) SvIV(ST(1)); arg3 = (double) SvNV(ST(2)); Parr_setitem(arg1,arg2,arg3); XSRETURN(argvi); fail: (void) _swigerr; } croak(_swigerr); } /* -------- TYPE CONVERSION AND EQUIVALENCE RULES (BEGIN) -------- */ static swig_type_info _swigt__p_double[] = {{"_p_double", 0, "double *", 0},{"_p_double"},{0}}; static swig_type_info _swigt__p_int[] = {{"_p_int", 0, "int *", 0},{"_p_int"},{0}}; static swig_type_info *swig_types_initial[] = { _swigt__p_double, _swigt__p_int, 0 }; /* -------- TYPE CONVERSION AND EQUIVALENCE RULES (END) -------- */ static swig_constant_info swig_constants[] = { {0} }; #ifdef __cplusplus } #endif static swig_variable_info swig_variables[] = { {0} }; static swig_command_info swig_commands[] = { {"Ifeffit::iff_exec", _wrap_iff_exec}, {"Ifeffit::iff_ifeffit", _wrap_ifeffit}, {"Ifeffit::iff_get_string", _wrap_iff_get_string}, {"Ifeffit::iff_put_string", _wrap_iff_put_string}, {"Ifeffit::iff_get_scalar", _wrap_iff_get_scalar}, {"Ifeffit::iff_put_scalar", _wrap_iff_put_scalar}, {"Ifeffit::iff_get_array", _wrap_iff_get_array}, {"Ifeffit::iff_put_array", _wrap_iff_put_array}, {"Ifeffit::iff_get_echo", _wrap_iff_get_echo}, {"Ifeffit::iff_strval", _wrap_iff_strval}, {"Ifeffit::iff_scaval", _wrap_iff_scaval}, {"Ifeffit::ifeffit_", _wrap_ifeffit_}, {"Ifeffit::iffgetstr_", _wrap_iffgetstr_}, {"Ifeffit::iffgetsca_", _wrap_iffgetsca_}, {"Ifeffit::iffgetarr_", _wrap_iffgetarr_}, {"Ifeffit::iffputarr_", _wrap_iffputarr_}, {"Ifeffit::iffgetecho_", _wrap_iffgetecho_}, {"Ifeffit::new_Pint", _wrap_new_Pint}, {"Ifeffit::copy_Pint", _wrap_copy_Pint}, {"Ifeffit::delete_Pint", _wrap_delete_Pint}, {"Ifeffit::Pint_assign", _wrap_Pint_assign}, {"Ifeffit::Pint_value", _wrap_Pint_value}, {"Ifeffit::new_Pdbl", _wrap_new_Pdbl}, {"Ifeffit::copy_Pdbl", _wrap_copy_Pdbl}, {"Ifeffit::delete_Pdbl", _wrap_delete_Pdbl}, {"Ifeffit::Pdbl_assign", _wrap_Pdbl_assign}, {"Ifeffit::Pdbl_value", _wrap_Pdbl_value}, {"Ifeffit::new_Parr", _wrap_new_Parr}, {"Ifeffit::delete_Parr", _wrap_delete_Parr}, {"Ifeffit::Parr_getitem", _wrap_Parr_getitem}, {"Ifeffit::Parr_setitem", _wrap_Parr_setitem}, {0,0} }; #ifdef __cplusplus extern "C" #endif XS(SWIG_init) { dXSARGS; int i; static int _init = 0; if (!_init) { for (i = 0; swig_types_initial[i]; i++) { swig_types[i] = SWIG_TypeRegister(swig_types_initial[i]); } _init = 1; } /* Install commands */ for (i = 0; swig_commands[i].name; i++) { newXS((char*) swig_commands[i].name,swig_commands[i].wrapper, (char*)__FILE__); } /* Install variables */ for (i = 0; swig_variables[i].name; i++) { SV *sv; sv = perl_get_sv((char*) swig_variables[i].name, TRUE | 0x2); if (swig_variables[i].type) { SWIG_MakePtr(sv,(void *)1, *swig_variables[i].type,0); }else { sv_setiv(sv,(IV) 0); } swig_create_magic(sv, (char *) swig_variables[i].name, swig_variables[i].set, swig_variables[i].get); } /* Install constant */ for (i = 0; swig_constants[i].type; i++) { SV *sv; sv = perl_get_sv((char*)swig_constants[i].name, TRUE | 0x2); switch(swig_constants[i].type) { case SWIG_INT: sv_setiv(sv, (IV) swig_constants[i].lvalue); break; case SWIG_FLOAT: sv_setnv(sv, (double) swig_constants[i].dvalue); break; case SWIG_STRING: sv_setpv(sv, (char *) swig_constants[i].pvalue); break; case SWIG_POINTER: SWIG_MakePtr(sv, swig_constants[i].pvalue, *(swig_constants[i].ptype),0); break; case SWIG_BINARY: /* obj = SWIG_NewPackedObj(swig_constants[i].pvalue, swig_constants[i].lvalue, *(swig_constants[i].ptype)); */ break; default: break; } SvREADONLY_on(sv); } ST(0) = &PL_sv_yes; XSRETURN(1); } horae-071~svn536/attic/Xtal/0000755000175000017500000000000011577676444014701 5ustar segresegrehorae-071~svn536/attic/Xtal/t/0000755000175000017500000000000011577676444015144 5ustar segresegrehorae-071~svn536/attic/Xtal/t/01_symbols.t0000755000175000017500000000666210103452650017305 0ustar segresegre#! /usr/bin/perl -w # Before `make install' is performed this script should be runnable with # `make test'. After `make install' it should work as `perl test.pl' ######################### We start with some black magic to print on failure. # Change 1..1 below to 1..last_test_to_print . # (It may become useful if the test is moved to ./t subdirectory.) BEGIN { $| = 1; print "1..27$/"; } END {print "not ok 1$/" unless $loaded;} use Xray::Xtal; $Xray::Xtal::run_level = 3; $loaded = 1; print "ok 1$/"; ######################### End of black magic. # Insert your test code below (better if it prints "ok 13" # (correspondingly "not ok 13") depending on the success of chunk 13 # of the test code): ## the purpose of this test is to probe the various ways of specifying ## a space group @pm3m = ("p m -3 M", # 2. test the symbol itself "p m 3 m", # 3. test the 1935 symbol 221, # 4. the number "o_h^1", # 5. schoenflies "o^1_h", # 6. schoenflies, the other way "p 4/m -3 2/m", # 7. the full symbol "P M -3 M", # 8. case "p m -3 m", # 9. extra spaces " p m -3 m", # 10. leading spaces "p m -3 m ", # 11. trailing spaces "p m -3 m", # 12. tabs & spaces "pm-3m", # 13. no spaces "pm3m", # 14. no spaces "perovskite" # 15. shorthand ); $n = 1; while (@pm3m) { $this = shift @pm3m; ++$n; $cell = Xray::Xtal::Cell -> new() -> make(Space_group => $this); ($group) = $cell -> attributes("Space_group"); if ($group eq "p m -3 m") { print "ok $n$/"; } else { print "not ok $n$/"; }; undef $cell; }; @cm = ("c m", # 16. the symbol "a m", # 17. a short monoclinic symbol "a 1 1 m",); # 18. a full monoclinic setting while (@cm) { $this = shift @cm; ++$n; $cell = Xray::Xtal::Cell -> new() -> make(Space_group => $this); ($group) = $cell -> attributes("Space_group"); if ($group eq "c m") { print "ok $n$/"; } else { print "not ok $n$/"; }; undef $cell; }; @abm2 = ("a b m 2", # 19. the symbol "a e m 2",); # 20. double glide plane symbol while (@abm2) { $this = shift @abm2; ++$n; $cell = Xray::Xtal::Cell -> new() -> make(Space_group => $this); ($group) = $cell -> attributes("Space_group"); if ($group eq "a b m 2") { print "ok $n$/"; } else { print "not ok $n$/"; }; undef $cell; }; %schoen = ("V_3^3" => "p 31 1 2", # 21. V groups "D_ 3^ 3" => "p 31 1 2", # 22. spaces in the schoenflies symbol ); while (($key, $val) = each %schoen) { ++$n; $cell = Xray::Xtal::Cell -> new() -> make(Space_group => $key); ($group) = $cell -> attributes("Space_group"); if ($group eq $val) { print "ok $n$/"; } else { print "not ok $n$/"; }; undef $cell; }; # 23. Miscellany %misc = ("p 63 / m c m" => "p 63/m c m", # 23: slashes with spaces ); while (($key, $val) = each %misc) { ++$n; $cell = Xray::Xtal::Cell -> new() -> make(Space_group => $key); ($group) = $cell -> attributes("Space_group"); if ($group eq $val) { print "ok $n$/"; } else { print "not ok $n$/"; }; undef $cell; }; # 24-27. Various things that aren't symbols @not = ("p m -3 q", 0, "o_h^127", "hi mom!"); while (@not) { $this = shift @not; ++$n; $cell = Xray::Xtal::Cell -> new() -> make(Space_group => $this); ($group) = $cell -> attributes("Space_group"); if ($group eq "0") { print "ok $n$/"; } else { print "not ok $n$/"; }; undef $cell; }; horae-071~svn536/attic/Xtal/t/02_AgNO3.t0000755000175000017500000001430510103452650016456 0ustar segresegre#! /usr/bin/perl -w # Before `make install' is performed this script should be runnable with # `make test'. After `make install' it should work as `perl test.pl' ######################### We start with some black magic to print on failure. # Change 1..1 below to 1..last_test_to_print . # (It may become useful if the test is moved to ./t subdirectory.) BEGIN { $| = 1; print "1..10$/"; } END {print "not ok 1$/" unless $loaded;} use Xray::Xtal; $loaded = 1; print "ok 1$/"; ######################### End of black magic. # Insert your test code below (better if it prints "ok 13" # (correspondingly "not ok 13") depending on the success of chunk 13 # of the test code): $epsilon = 0.00001; ## instantiate a cell and set it dimensions $cell = Xray::Xtal::Cell -> new() -> make("A" => 6.342, "Alpha" => 47.8167); print "ok 2$/"; ## start building cell for AgNO3 ## title silver nitrate ## space r 3 c ## a = 6.342 ## alpha= 47.8167 ## rmax = 6.00 ## core = Ag1 ## atom ## Ag 0.25000 0.25000 0.25000 Ag1 (2b) ## N 0.00000 0.00000 0.00000 N1 (2a) ## O 0.25000 -0.25000 0.00000 O1 (6e) ## test Cell attributes ($a, $alpha) = $cell -> attributes("A", "Alpha"); if ( (abs($a-6.342)<$epsilon) and (abs($alpha-47.8167)<$epsilon) ) { print "ok 3$/"; } else { print "not ok 3$/"; }; ## now set the space group (this could have been done when ## instantiated) $cell -> make("Space_group" => "r 3 c"); ## does it know that this is the rhombohedral setting? ($setting) = $cell -> attributes("Setting"); if ($setting eq "rhombohedral") { print "ok 4$/"; } else { print "not ok 4$/"; }; ## did the other axes/angles get set? ($b, $c, $beta, $gamma) = $cell -> attributes("B", "C", "Beta", "Gamma"); if ( (abs($b-6.342) < $epsilon) and (abs($c-6.342) < $epsilon) and (abs($beta-47.8167) < $epsilon) and (abs($gamma-47.8167) < $epsilon) ) { print "ok 5$/"; } else { print "not ok 5$/"; }; ## cell volume ## $pi = 3.14159265358979323844; ## $ang_rad = $pi * 47.8167 / 180; ## $vol = 6.342**3 * sqrt(1 - 3*cos($ang_rad)**2 + 2*cos($ang_rad)**3); $vol = 128.261102611632; ($volume) = $cell -> attributes("Volume"); if (abs($vol-$volume) < $epsilon) { print "ok 6$/"; } else { print "not ok 6$/"; }; ## metric tensor ## $cosxx = ( cos($ang_rad)**2 - cos($ang_rad) ) / ( sin($ang_rad)**2 ); ## $sinxx = sqrt(1-$cosxx**2); ## $txx = $sinxx*sin($ang_rad); ## $tyx = -( ($cosxx/($sinxx*sin($ang_rad)) ) + ## (cos($ang_rad)*$cosxx)/($sinxx*sin($ang_rad))) ## * ($sinxx*sin($ang_rad)); ## $tyz = cos($ang_rad); ## $tzx = -( $cosxx*$sinxx*sin($ang_rad) ) / $sinxx; ## $tzz = sin($ang_rad); ($txx, $tyx, $tyz, $tzx, $tzz) = (0.678575, 0.671505, 0.671505, 0.297687, 0.741000); ($xx, $yx, $yz, $zx, $zz) = $cell -> attributes("Txx", "Tyx", "Tyz", "Tzx", "Tzz"); if ( (abs($txx-$xx) < $epsilon) and (abs($tyx-$yx) < $epsilon) and (abs($tyz-$yz) < $epsilon) and (abs($tzx-$zx) < $epsilon) and (abs($tzz-$zz) < $epsilon) ) { print "ok 7$/"; } else { print "not ok 7$/"; }; ## ($bravais) = $cell -> attributes("Bravais"); ## print join(", ", @{$bravais}), $/; ## now lets start checking the site class @sites = (); $n = 0; ## Ag 0.25000 0.25000 0.25000 Ag1 (2b) ## N 0.00000 0.00000 0.00000 N1 (2a) ## O 0.25000 -0.25000 0.00000 O1 (6e) ## instantiate and set attributes of the three sites $sites[$n++] = Xray::Xtal::Site -> new() -> make(Element=>"Ag", X=>0.25, Y=>0.25, Z=>0.25); $sites[$n++] = Xray::Xtal::Site -> new() -> make(Element=>"N", X=>0, Y=>0, Z=>0 ); $sites[$n++] = Xray::Xtal::Site -> new() -> make(Element=>"O", X=>0.25, Y=>0.75, Z=>0 ); ## and populate the cell with those sites. This line is key and ## demonstrates the interplay between the two classes $cell -> populate(\@sites); ## Ag 0.25000 0.25000 0.25000 Ag1 0 ## Ag 0.75000 0.75000 0.75000 Ag1 1 ## N 0.00000 0.00000 0.00000 N1 2 ## N 0.50000 0.50000 0.50000 N1 3 ## O 0.25000 0.75000 0.00000 O1 4 ## O 0.00000 0.25000 0.75000 O1 5 ## O 0.75000 0.00000 0.25000 O1 6 ## O 0.25000 0.75000 0.50000 O1 7 ## O 0.75000 0.50000 0.25000 O1 8 ## O 0.50000 0.25000 0.75000 O1 9 @test = ("Ag 0.25000 0.25000 0.25000", "Ag 0.75000 0.75000 0.75000", "N 0.00000 0.00000 0.00000", "N 0.50000 0.50000 0.50000", "O 0.25000 0.75000 0.00000", "O 0.00000 0.25000 0.75000", "O 0.75000 0.00000 0.25000", "O 0.25000 0.75000 0.50000", "O 0.75000 0.50000 0.25000", "O 0.50000 0.25000 0.75000"); ($contents) = $cell -> attributes("Contents"); ## test number of items in the unit cell if ($#{$contents} == 9) { print "ok 8$/"; } else { print "not ok 8$/"; }; ## make strings from the fractional positions in the unit cell and ## compare them to stored strings $cell_test = 1; @list = @{$contents}; while (@list) { $this = shift(@list); ($elem) = $ {$$this[3]} -> attributes("Element"); $this_site = sprintf "%-2s %7.5f %7.5f %7.5f", $elem, $$this[0], $$this[1], $$this[2]; $test = shift(@test); #print "$test $this_site $/"; $cell_test &&= ($test eq $this_site); }; if ($cell_test) { print "ok 9$/"; } else { print "not ok 9$/"; }; ## now test the conversion to cartesian coordinates @coords = (" 1.07588, 3.71484, 1.64684", " 3.22764, 11.14452, 4.94052", " 0.00000, 0.00000, 0.00000", " 2.15176, 7.42968, 3.29368", " 1.07588, 5.82117, 0.47198", " 0.00000, 4.77951, 3.52457", " 3.22764, 4.25868, 2.59080", " 1.07588, 7.95051, 2.82170", " 3.22764, 7.42968, 2.59080", " 2.15176, 6.90885, 4.46853",); $metric_test = 1; @list = @{$contents}; while (@list) { $this = shift(@list); ($x, $y, $z) = $cell -> metric($$this[0], $$this[1], $$this[2]); $this_coord = sprintf "%8.5f, %8.5f, %8.5f", $x, $y, $z; $test = shift(@coords); #($test eq $this_coord) || ( print ">", $test, "< >", $this_coord, "<", $/); $metric_test &&= ($test eq $this_coord); }; if ($metric_test) { print "ok 10$/"; } else { print "not ok 10$/"; }; ## Local Variables: ## mode: cperl ## End: horae-071~svn536/attic/Xtal/xtal.dat0000644000175000017500000001330410103452650016313 0ustar segresegrenot_valid| is not a valid space group symbol.| is not a valid space group symbol.| is not a valid space group symbol.| ist kein gültiges Raumgruppensymbol. these_sites| These sites:| These sites:| These sites:| Diese Kristllgitterplätze: trigonal| trigonal| trigonal| trigonal| trigonal triclinic| triclinic| triclinic| triclinic| triklin cubic_desc| Cubic cells have equal axes and all angles = 90.| Cubic cells have equal axes and all angles = 90.| Cubic cells have equal axes and all angles = 90.| kubische Aufstellungen haben gleiche Achsen und alle Winkel betragen 90°. cubic| cubic| cubic| cubic| kubisch tainted_sgdb| Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography$/database has been corrupted and should be reinstalled.| Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography$/database has been corrupted and should be reinstalled.| Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography$/database has been corrupted and should be reinstalled.| Atoms hat ungültige kristallographische Daten für diese Raumgruppe gefunden. Dies ist ein Notfall!!! Die Datenbank scheint zerstört zu sein und muss neu installiert werden. site_occ| Site occupancies must be between 0 and 1| Site occupancies must be between 0 and 1| Site occupancies must be between 0 and 1| Besetzungszahlen müssen zwischen 0 und 1 liegen. monoclinic_desc| Monoclinic cells have all unequal axes and one non-right angle.| Monoclinic cells have all unequal axes and one non-right angle.| Monoclinic cells have all unequal axes and one non-right angle.| Monokline Aufstellungen haben drei unterschiedlichen Gitterkonstanten und nur einen nichtrechten Winkel. error| ERROR!| ERROR!| ERROR!| ERROR! monoclinic| monoclinic| monoclinic| monoclinic| monoklin occupied| generate one or more common positions and their occupancies sum to more than 1. | generate one or more common positions and their occupancies sum to more than 1. | generate one or more common positions and their occupancies sum to more than 1. | Eine oder mehrere kristallographische Lagen sind mehr als voll besetzt. orthorhombic_desc| Orthorhombic cells have unequal axes and all angles = 90.| Orthorhombic cells have unequal axes and all angles = 90.| Orthorhombic cells have unequal axes and all angles = 90.| Orthorombische Zellaufstellungen habe ungleiche Gitterkonstanten und alle Winkel betragen 90°. tetragonal_desc| Tetragonal cells have x=y<>z and all angles = 90.| Tetragonal cells have x=y<>z and all angles = 90.| Tetragonal cells have x=y<>z and all angles = 90.| Tetragonale Zellausfstellungen haben x=y<>z und alle Winkel betragen 90°. orthorhombic| orthorhombic| orthorhombic| orthorhombic| orthorhombisch fatal_error| Fatal error(s) in cell parameters.| Fatal error(s) in cell parameters.| Fatal error(s) in cell parameters.| Fatale(r) Fehler in Zellparametern. tetragonal| tetragonal| tetragonal| tetragonal| tetragonal caution| caution| caution| caution| Achtung ! positive| must be positive| must be positive| must be positive| muss positive sein warn_shift| appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:| appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:| appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:| Fuer diese Raumgruppe gibt es in den International Tables mehrere Aufstellungen mit unterschiedlichem Ursprung. Wenn die Atomliste nicht richtig ist sollten Sie folgende(n) Shiftvektor(en) ausprobieren: hexagonal_desc| Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Hexagonale Zellaufstellungen haben x=y<>z, alpha=beta=90° und gamma=120°. warning| warning| warning| warning| Warnung! rhonbohedral_desc| Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.| Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.| Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.| Rhombohedrische Zellaufstellungen haben x=y=z and alpha=beta=gamma<>90°. hexagonal| hexagonal| hexagonal| hexagonal| hexagonal monoclinic_unknown| Unknown setting for a monoclinic cell.| Unknown setting for a monoclinic cell.| Unknown setting for a monoclinic cell.| Unbekannte Aufstellung für eine monokline Zellaufstellung. cell_check| The axis lengths and angles specified are not appropriate for the given space group.| The axis lengths and angles specified are not appropriate for the given space group.| The axis lengths and angles specified are not appropriate for the given space group.| Die Gitterkonstanten und (oder) Winkel sind für diese Raumgruppe nicht geeignet. not_a_group| You have specified an unknown space group symbol.| You have specified an unknown space group symbol.| You have specified an unknown space group symbol.| Sie haben ein unbekanntes Raumgruppensymbol verwendet. trigonal_desc| Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Trigonale Zellaufstellungen haben x=y<>z, alpha=beta=90° and gamma=120°. triclinic_desc| Triclinic cells have all unequal axes and angles.| Triclinic cells have all unequal axes and angles.| Triclinic cells have all unequal axes and angles.| Trikline Zellaufstellungen haben unterschiedliche Gitterkonstanten und Winkel. horae-071~svn536/attic/Xtal/Xtal.pm0000755000175000017500000022545410741523355016146 0ustar segresegre#! /usr/bin/perl -w ###################################################################### ## This module is copyright (c) 1998-2004 Bruce Ravel ## ## http://feff.phys.washington.edu/~ravel/software/Xray/ ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ## ###################################################################### ## ## This is the Xray::Xtal.pm module. It contains the Xtal, Cell, and ## Site packages which are used to define objects for a unit cell and ## a unique site in a crystallography problem. See the pod for usage ## details or the program Atoms for an implementation. ## ###################################################################### ## Time-stamp: <1999-07-19 19:06:19 bruce> ###################################################################### ## Code: package Xray::Xtal; =head1 NAME Xray::Xtal - A Perl extension for crystallography data classes =head1 SYNOPSIS use Xray::Xtal; my $cell = Xray::Xtal::Cell -> new(); $cell -> make( Space_group=>"f m -3 m", A=>3.961, ); my @sites; $sites[0] = Xray::Xtal::Site -> new(); $sites[0] -> make( X=>0.0, Y=>0.0, Z=>0.0, Element=>"Cu" ); $cell -> populate(\@sites); $cell -> verify_cell(); The preceding lines define a unit cell for FCC copper. =head1 DESCRIPTION Xray::Xtal is a module defining packages for unit cell and crystallographic site objects useful in a crystallography problem. As suggested in the synopsis, these objects are closely related to one another. In fact, the method of translating a unique site to a set of symmetry-related sites requires a Cell object as an argument. Similarly, the method of populating a unit cell requires a list of Site objects as its argument. Consequently it is very unusual to use one of these classes and not the other. In its current form, Xtal.pm is intended to solve simple crystallography problems of the sort commonly encountered by the X-ray absorption spectroscopist. Given a description of a crystal in terms of a space group symbol, axis lengths and angles, and the fractional coordinates of the unique crystallographic sites, F is used to describe the entire contents of the unit cell either in fractional or Cartesian coordinates. To this end, two packages are included in Xtal.pm which define two data classes. One is a Cell and the other is a Site. Alone, F provides only these data classes. This, however, is the basis of several useful applications. The initial use of this module is to create lists of atomic coordinates of the sort needed for ball-and-stick figures or real-sapce multiple scattering calculations (which is the reason F was created). F can also be useful, for example, for powder diffraction or anomalous scattering simulations. F obtains its crystallography data from a database which comes with the distribution. The space groups database is stored to disk using the C module with portable binary ordering. This choice allows both speed and networked applicability. The following CPAN modules may not be part of a normal perl installation, but are needed by F: Storable, File::Spec, Chemistry::Elements =head1 THE CELL AND SITE PACKAGES. =cut ; ## use Safe; ## Storable: use Storable; ##end Storable: ##MLDBM: ## use MLDBM qw(DB_File Storable); ## use Fcntl; ##end MLDBM: use File::Spec; use Ifeffit::FindFile; my $data_dir = Xray::Xtal::identify_self(); my $dbfile = ($Ifeffit::FindFile::is_windows) ? Ifeffit::FindFile->find("atoms", "space_group_db") : File::Spec->catfile($data_dir, "space_groups.db"); ##Storable: use vars qw($r_space_groups); $r_space_groups = retrieve($dbfile); ##end Storable: ##MLDBM: ## tie my %space_groups, 'MLDBM', $dbfile, O_RDONLY or die $!; ## my $r_space_groups = \%space_groups; ##end MLDBM: ###################################################################### use strict; use Carp; use vars qw($VERSION $cvs_info $cvs_version $sg_version @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); ## @EXPORT_OK = qw(); $cvs_info = '$Id: Xtal.pm,v 1.30 2001/09/21 18:17:11 bruce Exp $ '; $cvs_version = (split(' ', $cvs_info))[2]; $VERSION = 0.31; $sg_version = $$Xray::Xtal::r_space_groups{'version'}; use vars qw($run_level $xtal_warnings $xtal_fatals); $run_level = 0; # 0 = command line (warn is ok) # 1 = Tk (always die, never warn) # 2 = CGI (no error channel, use storage bins) # 3 = testing (no error channel, use storage bins, fragile) ## these are bins for storing warning and error messages. they are ## used in situations where STDERR is not convenient, such as CGI. ## they are cleared each time a new cell item is created. $xtal_warnings = ""; $xtal_fatals = ""; ## method for getting attributes of a Site or Cell object ## this is the sole method in the Xray::Xtal class and is ## inherited by both the Site and Cell classes. ## input: a list of attributes ## output: a list of attribute values in the order specified on input. ## an unknown attribute returns undef. sub attributes { my $self = shift; my @ret = (); foreach my $att (@_) { if (exists($self->{ucfirst($att)})) { push @ret, $self->{ucfirst($att)} ; } else { push @ret, undef; }; }; return @ret; }; ## return the path to this file, this seems to be a pretty bomber way ## of doing that sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; ## does the right thing for different run levels sub trap_error { my ($message, $just_warn) = @_; if ($run_level == 0) { # command line if ($just_warn) { warn $message, $/; return; } else { die $message, $/; }; } elsif ($run_level == 1) { # Tk $::top -> messageBox(-icon => 'error', -message => $message, -title => 'Atoms: Error', -type => 'OK'); return; } elsif ($run_level == 2) { # CGI if ($just_warn) { $xtal_warnings .= $message . $/; } else { $xtal_fatals .= $message . $/; }; } elsif ($run_level == 3) { # testing if ($just_warn) { $xtal_warnings .= $message . $/; } else { $xtal_fatals .= $message . $/; }; } else { croak "Programmer error. Invalid run level. 0=>cli, 1=>tk, 2=>cgi, 3=>test" }; }; ## Internationalization: use vars qw($languages $strings); my $libdir = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? Ifeffit::FindFile->find("atoms", "xray_lib") : File::Spec->catfile($data_dir, "lib"); my $languagerc = File::Spec->catfile($libdir, 'languages'); sub set_language { ##eval "do '$languagerc'" or warn "Language rc file not found. Using English.$/"; my $xtal_language; if (not $languages) { $xtal_language = File::Spec->catfile($libdir, "xtalrc.en"); } else { $xtal_language = "xtalrc." . $$languages{lc($_[0])}; $xtal_language = File::Spec->catfile($libdir, $xtal_language); unless (-e $xtal_language) { $xtal_language = File::Spec->catfile($libdir, "xtalrc.en"); }; }; eval "do '$xtal_language'"; # read strings }; &set_language("english"); 1; ###################################################################### package Xray::Xtal::Cell; use constant EPSILON => 0.00001; use constant PI => 4*atan2(1,1); use strict; use vars qw(@ISA @EXPORT @EXPORT_OK); require Exporter; require Xray::Xtal; @ISA = qw(Exporter AutoLoader Xray::Xtal); ## @EXPORT_OK = qw(); use Carp; # constructor for a new unit cell + initializations sub new { my $classname = shift; my $self = {}; $self->{Space_group} = ""; # supplied & calculated $self->{Given_group} = ""; # calculated $self->{A} = 0; # supplied $self->{B} = 0; # supplied | calculated $self->{C} = 0; # supplied | calculated $self->{Alpha} = 90; # supplied | calculated $self->{Beta} = 90; # supplied | calculated $self->{Gamma} = 90; # supplied | calculated $self->{Angle} = ""; # calculated $self->{Setting} = 0; # calculated $self->{Contents} = 0; # calculated $self->{Bravais} = (); # calculated $self->{Volume} = 1; # calculated $self->{Txx} = 0; # calculated $self->{Tyx} = 0; # calculated $self->{Tyz} = 0; # calculated $self->{Tzx} = 0; # calculated $self->{Tzz} = 0; # calculated $self->{Occupancy} = 1; # supplied bless($self, $classname); $Xray::Xtal::xtal_warnings = ""; $Xray::Xtal::xtal_fatals = ""; return $self; }; =head2 The Cell object A unit cell is constructed by C and the attributes of the unit cell are set using the C method. An example of the use of C to set the a lattice constant: $cell -> new() -> make( A=4.0 ); The attributes of the Cell object are stored internally as capitalized words i.e. words that begin with an upper case letter and have lower case for the remaining letters, however the user is free to mix case in any convenient manner. The Cell attributes that can be set using C are: =over 4 =item B The a lattice constant. =item B The b lattice constant. =item B The c lattice constant. =item B The angle between the b and c lattice constants. =item B The angle between the a and c lattice constants. =item B The angle between the a and b lattice constants. =item B This takes the value of the most recently set angle. This is only needed for the peculiar situation of a monoclinic space group with all three angles equal to 90. The function determine monoclinic will not be able to resolve the setting in that situation without a little help. The idea is that the user has to specify at least one angle in order to unambiguously determine the setting. =item B A string specifying the space group of the cell. The supplied value is stored in the C attribute and this is filled with the canonical symbol. =back The bare minimum required to define is a cell is the a lattice constant and the space group symbol. All other attributes have sensible defaults or are calculated quantities. Of course, any space group of lower than cubic symmetry will require that other axes and/or angles be specified. There are several other Cell attributes. Except for the Contents attribute, these are updated every time the C method is called. These include: =over 4 =item B The space group symbol used as the argument for the C attribute when the C method is called. =item B The setting of a low symmetry space group. See below for a discussion of low symmetry space groups. =item B This is an anonymous list of anonymous lists specifying the contents of the fully decoded unit cell. This attribute is set by caling the C method. Each list element is itself a list containing the x, y, and z fractional coordinates of the site and a reference to the Site obect which generated that site. To examine the contents of the cell, do something like this: my ($contents) = $cell -> attributes("Contents"); foreach my $pos (@{$contents}) { printf "x=%8.5f, y=%8.5f, z=%8.5f$/", $$pos[0], $$pos[1], $$pos[2] }; =item B The volume of the unit cell computed from the axes and angles. =item B The x-x element of the metric tensor computed from the axes and angles. This is used to translate from fractional to cartesian coordinates. =item B The y-x element of the metric tensor computed from the axes and angles. =item B The y-z element of the metric tensor computed from the axes and angles. =item B The z-x element of the metric tensor computed from the axes and angles. =item B The z-z element of the metric tensor computed from the axes and angles. =item other metric tensor elements The yy element of the metric tensor is unity and the other three are zero. =back C will only allow you to directly modify the lattice constants and angles and the space group using the make method. While it is common for object definitions to allow the user to define new attributes, that is not allowed for a Cell object. There truly only are 8 attributes of a Cell which the user should allowed to set. =head2 Methods and Functions in the Cell Package There are several other function that may be useful in your programs. Some of these are methods and some are non-exported functions. Except as noted, these subroutines are from the C package. =over 4 =item C Takes a list of attributes as its input and returns the values of the attributes as a list in the same order as the input list of attribute names. The return value is always an array, even if only one element is requested. This is the sole method of the C package and is inherited by both the Site and Cell packages. $cell -> Xray::Xtal::Cell::new() -> make("A"=>4.0, "B"=>4.3, "C"=>4.6) ($a, $b, $c) = $cell -> attributes("A", "B", "C"); $site -> Xray::Xtal::Site::new() -> make("X"=>0.5, "Y"=>0.25, "Z"=>0) ($x, $y, $z) = $site -> attributes("X", "Y", "Z"); print "$x, $y, $z, $a, $b, $c$/"; |-> 0.5, 0.25, 0, 4.0, 4.3, 4.6 =back =cut ; ## do error checking, canonicalize group, determine seting for low ## symmetry space groups, calculate volume and metric tensor elements, ## then return the current cell object basically this handles all ## attributes of a cell object except for Contents. Use ## $cell->populate for that purpose. sub make { my $self = shift; ($#_ % 2) || do { my $this = (caller(0))[3]; croak "$this takes an even number of arguments"; return; }; my @attributes = qw(Space_group A B C Alpha Beta Gamma Angle Occupancy); ##my $epsilon = $Xray::Atoms::epsilon || 0.00001; while (@_) { my $att = ucfirst($_[0]); unless (grep /\b$att\b/, @attributes) { carp "$_[0] : You should not attempt to set this by hand"; shift; shift; } else { if ($att eq "Space_group") { $self->{Given_group} = $_[1]; ($self->{Space_group}, $self->{Setting}) = canonicalize_symbol($_[1]) ; unless ($self->{Space_group}) { Xray::Xtal::trap_error($$Xray::Xtal::strings{not_a_group}, 0); }; } else { $self->{ $att } = $_[1]; }; shift; shift; }; (lc($att) =~ /(alpha|beta|gamma)/) && ($self->{Angle} = $1); }; my $cryscls = $self->crystal_class(); ## try to recognize some easy mistakes SWITCH: { ($cryscls eq 'cubic') and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON) and ($self->{C} < EPSILON)) { $self->{A} = $self->{B}; } elsif (($self->{A} < EPSILON) and ($self->{B} < EPSILON) and ($self->{C} > EPSILON)) { $self->{A} = $self->{C}; }; last SWITCH; }; (($cryscls eq 'tetragonal') or ($cryscls eq 'hexagonal')) and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON)) { $self->{A} = $self->{B}; }; last SWITCH; }; (($cryscls eq 'trigonal') and ($self->{Space_group} !~ /^[Rr]/)) and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON)) { $self->{A} = $self->{B}; }; last SWITCH; }; (($cryscls eq 'trigonal') and ($self->{Space_group} =~ /^[Rr]/)) and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON) and ($self->{C} < EPSILON)) { $self->{A} = $self->{B}; } elsif (($self->{A} < EPSILON) and ($self->{B} < EPSILON) and ($self->{C} > EPSILON)) { $self->{A} = $self->{C}; }; if (($self->{Alpha} < EPSILON) and ($self->{Beta} > EPSILON) and ($self->{Gamma} < EPSILON)) { $self->{Alpha} = $self->{Beta}; } elsif (($self->{Alpha} < EPSILON) and ($self->{Beta} < EPSILON) and ($self->{Gamma} > EPSILON)) { ($self->{Alpha} = $self->{Gamma}) unless (abs($self->{Gamma}-120) < EPSILON); }; last SWITCH; }; }; $self->{B} ||= $self->{A}; # B and C default to the value of A $self->{C} ||= $self->{A}; ($self->{B} < EPSILON) and $self->{B} = $self->{A}; ($self->{C} < EPSILON) and $self->{C} = $self->{A}; unless ($self->{Alpha}) {$self->{Alpha} = 90}; unless ($self->{Beta}) {$self->{Beta} = 90}; unless ($self->{Gamma}) {$self->{Gamma} = 90}; ($self->{Alpha} < EPSILON) and $self->{Alpha} = 90; ($self->{Beta} < EPSILON) and $self->{Beta} = 90; ($self->{Gamma} < EPSILON) and $self->{Gamma} = 90; # Rhombohedral groups ($self->{Space_group} =~ /^[Rr]/) && do { if (abs(90-$self->{Alpha}) > EPSILON) { $self->{Setting} = "rhombohedral"; $self->{B} = $self->{A}; # this flags the use of the rhomb. positions $self->{C} = $self->{A}; $self->{Beta} = $self->{Alpha}; $self->{Gamma} = $self->{Alpha}; ## } elsif ($self->{C} != $self->{A}) { ## $self->{Setting} = 0; ## $self->{B} = $self->{A}; ## $self->{Alpha} = 90; ## $self->{Beta} = 90; ## $self->{Gamma} = 120; } else { $self->{Setting} = 0; $self->{B} = $self->{A}; $self->{Alpha} = 90; $self->{Beta} = 90; $self->{Gamma} = 120; }; }; # Trigonal and Hexagonal ((($self -> crystal_class() eq "trigonal") || ($self -> crystal_class() eq "hexagonal")) && ($self->{Space_group} !~ /^[Rr]/)) && do { $self->{B} = $self->{A}; $self->{Alpha} = 90; $self->{Beta} = 90; $self->{Gamma} = 120; }; ## now is the right time to set this... $self->{Bravais} = [bravais($self->{Space_group},$self->{Setting})]; # Monoclinic if ($self -> crystal_class() eq "monoclinic") { $self->{Setting} = determine_monoclinic($self); $self->{Bravais} = [bravais($self->{Given_group},0)]; }; # Set metric tensor elements (this is # some ugly stuff!) my $alpha = $self->{Alpha} * PI / 180; my $beta = $self->{Beta} * PI / 180; my $gamma = $self->{Gamma} * PI / 180; my $cosxx = ( cos($alpha)*cos($gamma) - cos($beta) ) / ( sin($alpha)*sin($gamma) ); my $cosyy = ( cos($alpha)*cos($beta) - cos($gamma) ) / ( sin($alpha)*sin($beta) ); # careful for the sqrt! my $sinxx = ($cosxx**2 < 1) ? sqrt(1-$cosxx**2) : 0; my $sinyy = ($cosyy**2 < 1) ? sqrt(1-$cosyy**2) : 0; $self->{Txx} = sprintf "%11.7f", $sinyy*sin($beta); $self->{Tyx} = sprintf "%11.7f", -( ($cosyy/($sinyy*sin($alpha)) ) + (cos($alpha)*$cosxx)/($sinxx*sin($alpha))) * ($sinyy*sin($beta)); $self->{Tyz} = sprintf "%11.7f", cos($alpha); $self->{Tzx} = sprintf "%11.7f", -( $cosxx*$sinyy*sin($beta) ) / $sinxx; $self->{Tzz} = sprintf "%11.7f", sin($alpha); # Set cell volume my $term = 1 - cos($alpha)**2 - cos($beta)**2 - cos($gamma)**2 + 2*cos($alpha)*cos($beta)*cos($gamma); $self->{Volume} = $self->{A} * $self->{B} * $self->{C} * sqrt($term); return $self; }; =over 4 =item C Reset a cell without destroying it. $cell -> clear(); =back =cut ## reset a cell without destroying it sub clear { my $self = shift; $self->{Space_group} = ""; # supplied & calculated $self->{Given_group} = ""; # calculated $self->{A} = 0; # supplied $self->{B} = 0; # supplied | calculated $self->{C} = 0; # supplied | calculated $self->{Alpha} = 90; # supplied | calculated $self->{Beta} = 90; # supplied | calculated $self->{Gamma} = 90; # supplied | calculated $self->{Angle} = ""; # calculated $self->{Setting} = 0; # calculated $self->{Contents} = 0; # calculated $self->{Bravais} = (); # calculated $self->{Volume} = 1; # calculated $self->{Txx} = 0; # calculated $self->{Tyx} = 0; # calculated $self->{Tyz} = 0; # calculated $self->{Tzx} = 0; # calculated $self->{Tzz} = 0; # calculated $self->{Occupancy} = 1; # supplied return $self; }; =over 4 =item C Populate a unit cell given a list of sites. Each element of the list of sites must be a Site object. The symmetries operations implied by the space group are applied to each unique site to generate a description of the stoichiometric contents of the unit cell. $cell -> populate(\@sites) This fills the C attribute of the Cell with an anonymous array. Each element of the anonymous array is itself an anonymous array whose first three elements are the x, y, and z fractional coordinates of the site and whose fourth element is a reference to the Site that generated the position. This is, admitedly, a complicated data structure and requires a lot of ``line-noise'' style perl to dereference all its elements. It is, however, fairly efficient. =back =cut sub populate { my $self = shift; my $r_sites = $_[0]; my @unit_cell = (); my $cnt = 0; my %seen; # need unique tags for formulas foreach my $site (@{$r_sites}) { ++$cnt; if ($seen{$site->{Tag}}++) { $site->{Utag} = $site->{Tag} . '_' . $cnt; } else { $site->{Utag} = $site->{Tag}; }; }; my $crystal_class = $self -> crystal_class(); my $setting = $self->{Setting}; my $do_tetr = ($crystal_class eq "tetragonal" ) && ($setting); if ($do_tetr) { my ($a, $b) = ($self->{A}, $self->{B}); $self -> make(A=>$a/sqrt(2), B=>$b/sqrt(2)); }; foreach my $site (@{$r_sites}) { $site -> populate($self); my ($t) = $site -> attributes("tag"); my $cnt = 0; foreach my $list (@{$site->{Positions}}) { ## ($t eq "V1-5") and print join(" ", @$list[0..2], $/); my $form = $ {$site->{Formulas}}[$cnt]; push @unit_cell, [$$list[0], $$list[1], $$list[2], \$site, @$form]; ++$cnt; }; }; $self->{Contents} = [@unit_cell]; #---------------------------- Check for repeats. my %occ = (); %seen = (); # similar to section 4.6, p.102, foreach my $item (@unit_cell) { # The Perl Cookbook, 1st edition my $keya = sprintf "%7.5f", $$item[0]; chop $keya; my $keyb = sprintf "%7.5f", $$item[1]; chop $keyb; my $keyc = sprintf "%7.5f", $$item[2]; chop $keyc; my $key = $keya . $keyb . $keyc; (exists $seen{$key}) && do { my ($that, $this) = ($ {$seen{$key}->[3]}->{Tag}, $ {$$item[3]}->{Tag}); $occ{$key}->[0] += $ {$$item[3]}->{Occupancy}; push @{$occ{$key}}, $this; # add tag to list ## flag this as a dopant $ {$$item[3]} -> make(Host=>0); ## croak "The sites \"" . $this . "\" and \"" . $that . ## "\" generate the same position in space.$/" . ## "Multiple occupancy is not allowed in this program.$/" . ## "This program cannot continue due to the error"; }; $seen{$key} = $item; # $ {$$item[3]}->{Tag}; $occ{$key} ||= [ $ {$$item[3]}->{Occupancy}, $ {$$item[3]}->{Tag} ]; }; ## now check that a site is not overly occupied #if ($self->{Occupancy}) { my @croak; foreach my $k (keys %occ) { my @list = @{$occ{$k}}; my $val = shift @list; if ($val > (1+EPSILON)) { push @croak, $$Xray::Xtal::strings{these_sites} . "$/\t" . join(" ", map {sprintf "\"%s\"", $_} @list) . "$/" . $$Xray::Xtal::strings{occupied} ; }; }; if (@croak) { # weed out repititious error messages my %seen = (); my @unique = (); foreach my $item (@croak) { unless ($seen{$item}) { $seen{$item} = 1; push (@unique, $item); }; }; #unless ($Xray::Xtal::Site::molecule) { Xray::Xtal::trap_error(join("$/", @unique), 0); #}; }; #}; return $self; }; =over 4 =item C This takes a character string representing a space group and returns the canonical symbol for that group. See the Atoms document and L<"INTERPRETING SPACE GROUP SYMBOLS"> below for complete details about space group symbols and how they are interpretted by this function. This is not a method of the Cell class, it is just a normal function. $string = Xray::Xtal::Cell::canonicalize_symbol($string); For example Xray::Xtal::Cell::canonicalize_symbol('pm3m') yields "P m -3 m" =back =cut sub canonicalize_symbol { my $symbol = $_[0]; my $sym; # this is a null value (! $symbol) && return (0,0); $symbol = lc($symbol); # lower case and ... $symbol =~ s/[!\#%*].*$//; # trim off comments $symbol =~ s/^\s+//; # trim leading spaces $symbol =~ s/\s+$//; # trim trailing spaces $symbol =~ s/\s+/ /g; # ... single space $symbol =~ s|\s*/\s*|/|g; # spaces around slash $symbol =~ s/2_1/21/g; # replace `i 4_1' with `i 41' $symbol =~ s/3_([12])/2$1/g; # and so on ... $symbol =~ s/4_([1-3])/2$1/g; $symbol =~ s/6_([1-5])/2$1/g; my $shorthands = 'bcc|c(scl|ubic)|diamond|fcc|gra(|phite)|h(cp|ex)'; $shorthands = $shorthands . '|nacl|perov(|skite)|salt|z(incblende|ns)'; unless ( ($symbol =~ /[_^ ]/) or # HM with spaces, schoen ($symbol =~ /\b\d{1,3}\b/) or # 1-230 ($symbol =~ /\b($shorthands)\b/io) # shorthands like 'cubic', 'zns' ) { $symbol = insert_spaces($symbol); }; # this is the standard symbol (exists($$Xray::Xtal::r_space_groups{$symbol})) && return ($symbol, 0); foreach $sym (keys %$Xray::Xtal::r_space_groups ) { next if ($sym eq "version"); my %hash = %{$$Xray::Xtal::r_space_groups{$sym}}; # scalar valued fields # this is a number between 1 and 230 # or the 1935 symbol # or a double glide plane symbol # or the full symbol foreach my $field ("thirtyfive", "new_symbol", "full") { exists $hash{$field} && ($symbol eq $hash{$field}) && return ($sym, 0); }; if ($symbol eq $hash{number}) { if (($symbol > 2) and ($symbol < 16)) { return ($sym, 1); } else { return ($sym, 0); }; }; # this is the Schoenflies symbol, (it # must have a caret in it) ($symbol =~ /\^/) && do { $symbol =~ s/\s+//g; # no spaces $symbol =~ s/^v/d/g; # V -> D # put ^ and _ in correct order $symbol =~ s/([cdost])(\^[0-9]{1,2})(_[12346dihsv]{1,2})/$1$3$2/; exists $hash{"schoenflies"} and ($symbol eq $hash{"schoenflies"}) and return ($sym, 0); }; # now check the array values fields foreach my $field ("settings", "short", "shorthand") { (exists($hash{$field})) && do { my $i=0; foreach my $setting ( @{$hash{$field}} ) { ++$i; my $s = ($field eq "settings") ? $i : 0; if ($symbol eq $setting) { ##print "setting : $s\n"; return ($sym, $s); }; }; # "settings" is an array field }; }; }; # this is not a symbol 1 && do { return (0,0); }; } ## This is the algorithm for dealing with user-supplied space group ## symbols that do not have the canonical single space separating the ## part of the symbol. sub insert_spaces { my $sym = $_[0]; my ($first, $second, $third, $fourth) = ("", "", "", ""); ## a few groups don't follow the rules below ... ($sym =~ /\b([rhc])32\b/i) && return "$1 3 2"; ($sym =~ /\bp31([2cm])\b/i) && return "p 3 1 $1"; ($sym =~ /\bp(3[12]?)[22][12]\b/i) && return "p $1 2 1"; ($sym =~ /\bp(6[1-5]?)22\b/i) && return "p $1 2 2"; ($sym =~ /\b([fip])(4[1-3]?)32\b/i) && return "$1 $2 3 2"; ($sym =~ /\b([fipc])(4[1-3]?)(21?)(2)\b/i) && return "$1 $2 $3 $4"; ## the first symbol is always a single letter $first = substr($sym, 0, 1); my $index = 1; if (substr($sym, $index, 4) =~ /([2346][12345]\/[mnabcd])/) { ## second symbol as in p 42/n c m $second = $1; $index += 4; } elsif (substr($sym, $index, 3) =~ /([2346]\/[mnabcd])/) { ## second symbol as in p 4/n n c $second = $1; $index += 3; } elsif (substr($sym, $index, 2) =~ /(-[1346])/) { ## second symbol as in p -3 1 m $second = $1; $index += 2; } elsif (substr($sym, $index, 2) =~ /(21|3[12]|4[123]|6[12345])/) { ## second symbol as in p 32 1 2 $second = $1; $index += 2; } else { $second = substr($sym, $index, 1); $index += 1; }; if (substr($sym, $index, 4) =~ /([2346][12345]\/[mnabcd])/) { ## third symbol as in full symbol p 21/c 21/c 2/n $third = $1; $index += 4; } elsif (substr($sym, $index, 3) =~ /([2346]\/[mnabcd])/) { ## third symbol as in full symbol p 4/m 21/b 2/m $third = $1; $index += 3; } elsif (substr($sym, $index, 2) =~ /(-[1346])/) { ## third symbol as in f d -3 m $third = $1; $index += 2; } elsif (substr($sym, $index, 2) =~ /(21|3[12]|4[123]|6[12345])/) { ## third symbol as in p 21 21 2 $third = $1; $index += 2; } else { $third = substr($sym, $index, 1); $index += 1; }; ($index < length($sym)) and $fourth = substr($sym, $index); $sym = join(" ", $first, $second, $third, $fourth); $sym =~ s/\s+$//; # trim trailing spaces return $sym; }; ## =over 4 ## ## =item C ## ## This takes the values of the C and C attributes ## of a Cell and returns a list which specifies the Bravais translation ## vectors. This list is the truncation of the various Bravais ## translation three-vectors, thus has 0, 3, 6, or 9 elements. This is ## not method of the Cell class, it is just a normal function. It should ## rarely be necessary to call this, as the Bravais vector gets stored in ## the "Bravais" attribute of a cell. ## ## ($group, $setting) = ## $cell -> attributes("Space_group", "Setting"); ## @list = Xray::Xtal::Cell::bravais($group, $setting); ## ## =back ## ## =cut sub bravais { my $group = lc(substr($_[0], 0, 1)); my $setting = $_[1]; ( $group eq "f") && return ( 0, 1/2, 1/2, 1/2, 0, 1/2, 1/2, 1/2, 0); ( $group eq "i") && return (1/2, 1/2, 1/2); ( $group eq "c") && return (1/2, 1/2, 0); ( $group eq "a") && return ( 0, 1/2, 1/2); ( $group eq "b") && return (1/2, 0, 1/2); (($group eq "r") && ($setting eq 0)) && return (2/3, 1/3, 1/3, 1/3, 2/3, 2/3); return (); }; =over 4 =item C This returns a character string specifying the crystal class. The return value is one of ``cubic'', ``hexagonal'', ``trigonal'', ``tetragonal'', ``orthorhombic'', ``monoclinic'', or ``triclinic''. This is a method of the Cell class. $class = $cell -> crystal_class(); =back =cut sub crystal_class { my $self = shift; my $group = $self->{Space_group}; (exists $$Xray::Xtal::r_space_groups{$group}{number}) && do { my $hash_element = $$Xray::Xtal::r_space_groups{$group}; ($$hash_element{number} <= 0) && return ""; ($$hash_element{number} <= 2) && return "triclinic"; ($$hash_element{number} <= 15) && return "monoclinic"; ($$hash_element{number} <= 74) && return "orthorhombic"; ($$hash_element{number} <= 142) && return "tetragonal"; ($$hash_element{number} <= 167) && return "trigonal"; ($$hash_element{number} <= 194) && return "hexagonal"; ($$hash_element{number} <= 230) && return "cubic"; return ""; }; # need to return something if $group not yet defined or return ""; # defined incorrectly }; ## input: reference to a cell ## output: string specifying the monoclinic setting for that cell ## this is called by the make method sub determine_monoclinic { my $self = $_[0]; ## need to know the space group, the user-provided symbol, and the ## unique axis (determined from the non-90 degree angle) my $group = $self->{Space_group}; ($self -> crystal_class() eq "monoclinic") || return; my $given = $self->{Given_group}; my $axis = 0; ((abs( 90 - $self->{Alpha} )) > EPSILON) && ($axis = "a"); ((abs( 90 - $self->{Beta} )) > EPSILON) && ($axis = "b"); ((abs( 90 - $self->{Gamma} )) > EPSILON) && ($axis = "c"); (! $axis) && do { if ($self->{Angle}) { $axis = substr($self->{Angle}, 0, 1); ($axis = lc($axis)) =~ tr/g/c/; }; }; (! $axis) && do { # apparently the non-90 angle has not return 0; # been set yet... }; my $number = $$Xray::Xtal::r_space_groups{$group}{number}; # if it has, then continue... ($given =lc($given)) =~ s/^\s+//; # lower case and strip leading blanks $given =~ s/\s+$//; # strip trailing blanks my $setting = $axis . "_unique"; if ($given eq $number) { $given = $$Xray::Xtal::r_space_groups{$group}{settings}[0]; }; ## these groups have one cell choice for each unique axis foreach my $n (3,4,5,6,8,10,11,12) { ($number == $n) && return $setting; }; ## groups 7, 13, 14 are p centered and have multiple cell choices ($group =~ /^p/i) && do { ($axis eq "b") && do { ($given =~ /c/i) && ($setting .= "_1"); ($given =~ /n/i) && ($setting .= "_2"); ($given =~ /a/i) && ($setting .= "_3"); }; ($axis eq "c") && do { ($given =~ /a/i) && ($setting .= "_1"); ($given =~ /n/i) && ($setting .= "_2"); ($given =~ /b/i) && ($setting .= "_3"); }; ($axis eq "a") && do { ($given =~ /b/i) && ($setting .= "_1"); ($given =~ /n/i) && ($setting .= "_2"); ($given =~ /c/i) && ($setting .= "_3"); }; }; ## groups 9, 15 are c centered and have multiple cell choices ($group =~ /^c/i) && do { ($axis eq "b") && do { ($given =~ /^c/i) && ($setting .= "_1"); ($given =~ /^a/i) && ($setting .= "_2"); ($given =~ /^i/i) && ($setting .= "_3"); }; ($axis eq "c") && do { ($given =~ /^a/i) && ($setting .= "_1"); ($given =~ /^b/i) && ($setting .= "_2"); ($given =~ /^i/i) && ($setting .= "_3"); }; ($axis eq "a") && do { ($given =~ /^b/i) && ($setting .= "_1"); ($given =~ /^c/i) && ($setting .= "_2"); ($given =~ /^i/i) && ($setting .= "_3"); }; }; ## if none of the preceding 6 blocks altered setting then there is a ## mismatch between the symbol and the unique axis, so return 0. ($setting =~ /_[123]$/) || ($setting = 0); return $setting; }; ## explicitly set the value of $self->{Setting} for a monoclinic ## groups regardless of how it was set in canonicalize_coordinate. sub enforce_monoclinic { my $self = shift; (($#_ == 1)||($#_ == 2)) || do { my $this = (caller(0))[3]; croak "$this takes 1 or 2 arguments arguments"; return; }; my ($axis,$choice) = @_; ($axis =~ /\b[abc]\b/i) || do { my $this = (caller(0))[3]; croak "The unique axis must be a b or c in $this"; return; }; ($choice) && do { ($choice =~ /\b[123]\b/) || do { my $this = (caller(0))[3]; croak "The cell choice must be 1 2 or 3 in $this"; return; }; }; $self->{Setting} = $axis . "_unique"; ($choice) && ($self->{Setting} .= "_" . $choice); $self->{Setting} = lc($self->{Setting}); return $self; }; =over 4 =item C This performs consistency checks on the all cell attributes. If anything suspicious turns up, warning or error messages are issued. $cell -> verify_cell(); =back =cut sub verify_cell { my $self = shift; my ($fault, $error, $warning, $caution) = (0, 3, 2, 1); my $normal = 0; my $message = ""; # 1: verify space group my $group = $self -> {Space_group}; (exists $$Xray::Xtal::r_space_groups{$group}) || do { $fault = &set_fault($fault, $error); $message .= $self->{Given_group} . " " . $$Xray::Xtal::strings{not_valid}; }; # 2: axes must be positive (($self->{A}) > EPSILON) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= "x=$self->{A}, x " . $$Xray::Xtal::strings{positive} . "."; }; (($self->{B}) > EPSILON) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= "y=$self->{B}, y " . $$Xray::Xtal::strings{positive} . "."; }; (($self->{C}) > EPSILON) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= "z=$self->{C}, z " . $$Xray::Xtal::strings{positive} . "."; }; # 3: rules for crystal classes my $class = $self -> crystal_class(); # Triclinic ($class eq "triclinic") && do { $normal = ( (abs(90-$self->{Alpha}) > EPSILON) && (abs(90-$self->{Beta} ) > EPSILON) && (abs(90-$self->{Gamma}) > EPSILON) && (abs($self->{A}-$self->{B}) > EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) && (abs($self->{B}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{triclinic_desc}; }; }; # Monoclinic ($class eq "monoclinic") && do { $normal = ( ( ((abs(90-$self->{Alpha}) > EPSILON) xor (abs(90-$self->{Beta} ) > EPSILON)) xor (abs(90-$self->{Gamma}) > EPSILON) ) && (abs($self->{A}-$self->{B}) > EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) && (abs($self->{B}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{monoclinic_desc}; }; ($self->{Setting} =~ /unique/i) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{monoclinic_unknown}; }; }; # Orthorhombic ($class eq "orthorhombic") && do { $normal = ( (abs(90-$self->{Alpha}) < EPSILON) && (abs(90-$self->{Beta} ) < EPSILON) && (abs(90-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) > EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) && (abs($self->{B}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{orthorhombic_desc}; }; }; # Tetragonal ($class eq "tetragonal") && do { $normal = ( (abs(90-$self->{Alpha}) < EPSILON) && (abs(90-$self->{Beta} ) < EPSILON) && (abs(90-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{tetragonal_desc}; }; }; # Hexagonal ($class eq "hexagonal") && do { $normal = ( (abs( 90-$self->{Alpha}) < EPSILON) && (abs( 90-$self->{Beta} ) < EPSILON) && (abs(120-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $warning); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{hexagonal_desc}; }; }; # Trigonal ($class eq "trigonal") && do { # rhombohedral if (($group =~ /^r/i) && (abs( 90-$self->{Alpha}) > EPSILON)) { $normal = ( (abs($self->{Alpha}- $self->{Beta}) < EPSILON) && (abs($self->{Alpha}- $self->{Gamma}) < EPSILON) && (abs($self->{Beta} - $self->{Gamma}) < EPSILON) && (abs($self->{A} - $self->{B}) < EPSILON) && (abs($self->{A} - $self->{C}) < EPSILON) && (abs($self->{B} - $self->{C}) < EPSILON) ); $normal || do { $fault = &set_fault($fault, $warning); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{rhombohedral_desc}; }; # not rhombohedral } else { $normal = ( (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $warning); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{trigonal_desc}; }; $normal = ( (abs( 90-$self->{Alpha}) < EPSILON) && (abs( 90-$self->{Beta} ) < EPSILON) && (abs(120-$self->{Gamma}) < EPSILON) ); $normal || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{trigonal_desc}; }; }; }; # Cubic ($class eq "cubic") && do { $normal = ( (abs(90-$self->{Alpha}) < EPSILON) && (abs(90-$self->{Beta} ) < EPSILON) && (abs(90-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{B}-$self->{C}) < EPSILON) && (abs($self->{A}-$self->{C}) < EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{cubic_desc}; }; }; ($fault >=3 ) && Xray::Xtal::trap_error($message . "$/$/ " . $$Xray::Xtal::strings{fatal_error} . "$/", 0); return $fault; }; sub set_fault { ##use Term::ANSIColor; my ($fault, $level) = @_; my @message = (" ", " $$Xray::Xtal::strings{caution}: ", " $$Xray::Xtal::strings{warning}: ", " $$Xray::Xtal::strings{error} "); my @colors = ("", "green", "yellow", "red"); ##warn color($colors[$level]), $message[$level], $string, color("reset"), "$/"; $fault = ($level > $fault) ? $level : $fault; return $fault; }; ## sub color { ## ($_[0] eq "") && return; ## ($_[0] eq "red") && return ""; ## ($_[0] eq "green") && return ""; ## ($_[0] eq "yellow") && return ""; ## ($_[0] eq "blue") && return ""; ## ($_[0] eq "magenta") && return ""; ## ($_[0] eq "cyan") && return ""; ## ($_[0] eq "white") && return ""; ## ($_[0] eq "reset") && return ""; ## }; =over 4 =item C Takes the three fractional coordinates and returns the cartesian coordinates of the position. The fractional coordinates need not be canonicalized into the first octant, thus this method can be used to generate the cartesian coordinates for any atom in a cluster. ($x,$y,$z) = $cell -> metric($xf, $yf, $zf); This method is called repeatedly by the C function in the Xray::Atoms module. The elements of the metric tensor, i.e. the C, C, C, C, and C Cell attributes, are used to make the transformation according to this formula: / Txx 0 0 \ / xf \ (x y z) = | Tyx 1 Tyz | | yf | \ Tzx 0 Tzz / \ zf / =back =cut ## note that sprintf is a significant speed hit given the large number ## of times this function is called, but it does assure a given level ## of precision sub metric { my $self = shift; my ($x,$y,$z) = @_; my ($xp, $yp, $zp); ($x, $y, $z) = ($x*$self->{A}, $y*$self->{B}, $z*$self->{C}); $xp = sprintf "%11.7f", $x*$self->{Txx}; $yp = sprintf "%11.7f", $x*$self->{Tyx} + $y + $z*$self->{Tyz}; $zp = sprintf "%11.7f", $x*$self->{Tzx} + $z*$self->{Tzz}; return ($xp,$yp,$zp); }; =over 4 =item C Takes the Miller indeces of a scattering plane and returns the d spacing of that plane in Angstroms. $d = $cell -> d_spacing($h, $k, $l); =back =cut sub d_spacing { my $self = shift; my ($h, $k, $l) = @_; return 0 unless ($h or $k or $l); my $alpha = $self->{Alpha} * PI / 180; my $beta = $self->{Beta} * PI / 180; my $gamma = $self->{Gamma} * PI / 180; my $s11 = ($self->{B}*$self->{C}*sin($alpha))**2; my $s22 = ($self->{A}*$self->{C}*sin($beta ))**2; my $s33 = ($self->{A}*$self->{B}*sin($gamma))**2; my $s12 = $self->{A} * $self->{B} * ($self->{C}**2) * ( cos($alpha)*cos($beta) - cos($gamma) ); my $s23 = $self->{B} * $self->{C} * ($self->{A}**2) * ( cos($beta) *cos($gamma) - cos($alpha) ); my $s13 = $self->{C} * $self->{A} * ($self->{B}**2) * ( cos($gamma)*cos($alpha) - cos($beta) ); my $d = $s11*($h**2) + $s22*($k**2) + $s33*($l**2) + 2*$s12*$h*$k + 2*$s23*$k*$l + 2*$s13*$h*$l; $d = $self->{Volume} / sqrt($d); return $d; }; =over 4 =item C Returns the multiplicity of a reflection hkl for the cell. $p = $cell -> multiplicity($h, $k, $l); See the footnote in Cullity page 523 for a caveat. =back =cut sub multiplicity { my $self= shift; my $class = $self -> crystal_class(); my ($h, $k, $l) = @_; my @r = sort($h, $k, $l); SWITCH: ($class eq 'cubic') and do { (not $r[0]) && (not $r[1]) && $r[2] && return 6; ($r[0] == $r[1]) && ($r[1] == $r[2]) && return 8; (not $r[0]) && ($r[1] == $r[2]) && return 12; (not $r[0]) && ($r[1] != $r[2]) && return 24; #* ($r[0] == $r[1]) && ($r[1] != $r[2]) && return 24; ($r[0] != $r[1]) && ($r[1] == $r[2]) && return 24; return 48 }; (($class eq 'hexagonal') || ($class eq 'trigonal')) and do { (not $h) && (not $k) && $l && return 2; (not $l) && ((not $h) || (not $k)) && return 6; (not $l) && ($h == $k) && return 6; (not $l) && ($h != $k) && return 12; #* $l && ((not $h) || (not $k)) && return 12; #* $l && ($h == $k) && return 12; #* return 24; #* }; ($class eq 'tetragonal') and do{ (not $h) && (not $k) && $l && return 2; (not $l) && ((not $h) || (not $k)) && return 4; (not $l) && ($h == $k) && return 4; (not $l) && ($h != $k) && return 8; #* $l && ((not $h) || (not $k)) && return 8; $l && ($h == $k) && return 8; return 16; #* }; ($class eq 'orthorhombic') and do{ (not $r[0]) && (not $r[1]) && return 2; (not $r[0]) || (not $r[1]) && return 4; return 4; }; ($class eq 'monoclinic') and do{ (not $r[0]) || (not $r[1]) && return 2; return 4; }; ($class eq 'triclinic') and return 2; }; =over 4 =item C This method takes one argument, a string specifying the tag of the central atom. It returns a four element list of the central atom elemental symbol and its fractional coordinates. ($elem_c, $x_c, $y_c, $z_c) = $cell -> central($central_tag) In many cases there is more than one choice for the central atom. Any of the various crystallographically identical positions matching the tag of the central atom can be chosen. This method returns the one closest to the center of the unit cell, i.e. the one closest to (1/2,1/2,1/2). The meaning of the word "closest" is a bit strange in this context. It is the position with the smallest value of sqrt( (x-0.5)**2 + (y-0.5)**2 + (z-0.5)**2 ) This is chosen for speed and efficiency in building a spherical cluster of atoms. =back =cut sub central { my $self = shift; my $core = $_[0]; my $list; my ($xcenter, $ycenter, $zcenter, $central, $is_host); return ("",0,0,0,0) unless ($self->{Contents}); FIND: foreach my $site (@{$self->{Contents}}) { #print lc($core), " ", lc($ {$$site[3]}->{Tag}), $/ ; (lc($core) eq lc($ {$$site[3]}->{Tag})) && do { $central = $ {$$site[3]}->{Element}; $is_host = $ {$$site[3]}->{Host}; $list = $ {$$site[3]}->{Positions}; last FIND; }; }; #my @cformula = ("", "", ""); if ($list) { my ($dist, $best) = (0, 100000); foreach my $site (@$list) { $dist = sqrt((0.5-$$site[0])**2 + (0.5-$$site[1])**2 + (0.5-$$site[2])**2); if ($dist < $best) { ($xcenter, $ycenter, $zcenter) = ($$site[0], $$site[1], $$site[2]); $best = $dist; }; }; #print join(" ", $central, $xcenter, $ycenter, $zcenter), $/; ##($xcenter, $ycenter, $zcenter) = ## $self -> metric($xcenter, $ycenter, $zcenter); return ($central, $xcenter, $ycenter, $zcenter, $is_host); }; return ("",0,0,0,0); }; =over 4 =item C This method returns the overfilled unit cell with atom positions in Cartesian coordinates. It takes an optional argument for specifying the epsilon defining which atoms should be considered close to a side, edge, or corner of the unit cell. The default for this value is 0.1 and the units are fractional cell coordinates. The return value is a list structured the same as the Contents attribute of the cell. @overfull = $cell -> overfull($epsi); Each element of C<@overfull> is an anonymous array containing the x, y, and z fractional coordinates and a reference to the Site that generated the position. =back =cut ; sub overfull { my $self = shift; my $epsi = $_[0] || EPSILON; my @list = (); foreach my $site (@{$self->{Contents}}) { my @p = ([0],[0],[0]); unless ($epsi < 0) { foreach my $i (0..2) { ($$site[$i] < $epsi) && ($p[$i] = [0,1]); # near 0 ((1-$$site[$i]) < $epsi) && ($p[$i] = [-1,0]); # near 1 }; }; foreach my $a (@{$p[0]}) { foreach my $b (@{$p[1]}) { foreach my $c (@{$p[2]}) { my ($x, $y, $z) = $self -> metric($$site[0]+$a, $$site[1]+$b, $$site[2]+$c); push @list, [$x, $y, $z, $$site[3]]; #push @list, [$$site[0]+$a, $$site[1]+$b, $$site[2]+$c, $$site[3]]; }; }; }; }; return @list; }; =over 4 =item C This method returns a warning string if the space group is one for which the International Tables give two possible origin positions. This string suggests a value for the shift vector. An empty string is returned if only one origin is given. print $cell -> warn_shift; =back =cut sub get_shift { my $group = $_[0]; my $setting; ($group, $setting) = canonicalize_symbol($group); (exists $$Xray::Xtal::r_space_groups{$group}{shiftvec}) && return @{$$Xray::Xtal::r_space_groups{$group}{shiftvec}}; return (); }; sub warn_shift { my $self = shift; my $group = $self->{Space_group}; (exists $$Xray::Xtal::r_space_groups{$group}{shiftvec}) && do { my $vec = join(", ", @{$$Xray::Xtal::r_space_groups{$group}{shiftvec}}); my $message = join("", $/, " \"", ucfirst($group), "\" ", $$Xray::Xtal::strings{warn_shift}, $/, "\t", $vec, $/, $/); return $message; }; return ""; }; =over 4 =item C This method returns a warning if the cell axes and angles are not appropriate to the space group. It returns an empty string if they are appropriate. print $cell -> cell_check; =back =cut sub cell_check { my $self = shift; my $class = $self -> crystal_class(); my $aa = $self->{A}; my $bb = $self->{B}; my $cc = $self->{C}; my $alpha = $self->{Alpha}; my $beta = $self->{Beta}; my $gamma = $self->{Gamma}; my $from_cell = ""; DETERMINE: { # cubic ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) < EPSILON) && (abs($bb-$cc) < EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-90) < EPSILON)) && do { $from_cell = "cubic"; last DETERMINE; }; # tetragonal ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-90) < EPSILON)) && do { $from_cell = "tetragonal"; last DETERMINE; }; # hexagonal or trigonal ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-120) < EPSILON)) && do { $from_cell = "hexagonal"; last DETERMINE; }; # rhombohedral ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) < EPSILON) && (abs($bb-$cc) < EPSILON) && (abs($alpha-$beta) < EPSILON) && (abs($alpha-$gamma) < EPSILON) && (abs($beta-$gamma) < EPSILON)) && do { $from_cell = "hexagonal"; last DETERMINE; }; # orthorhombic ((abs($aa-$bb) > EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($bb-$cc) > EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-90) < EPSILON)) && do { $from_cell = "orthorhombic"; last DETERMINE; }; # triclinic ((abs($aa-$bb) > EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($bb-$cc) > EPSILON) && (abs($alpha-90) > EPSILON) && (abs($beta-90) > EPSILON) && (abs($gamma-90) > EPSILON)) && do { $from_cell = "triclinic"; last DETERMINE; }; # monoclinic ((abs($aa-$bb) > EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($bb-$cc) > EPSILON) && ((abs($alpha-90) > EPSILON) || (abs($beta-90) > EPSILON) || (abs($gamma-90) > EPSILON))) && do { $from_cell = "monoclinic"; last DETERMINE; }; }; ( (($from_cell) eq "hexagonal") && (($class eq "trigonal") || ($class eq "hexagonal")) ) && return ""; my $extra_message = ""; ($extra_message = "Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.") if ($class eq "trigonal"); ($extra_message = "Triclinic cells have all unequal axes and angles.") if ($class eq "triclinic"); ($class eq $from_cell) || do { my $message = join("", $/, " ", "The axis lengths and angles specified are not", $/, "appropriate for the given space group.", $/, $extra_message, $/, $/); return $message; }; return ""; }; =over 4 =item C Return the list of symmetry operations for a space group (and, optionally, a setting). This returns an anonymous list of lists. Each list element contains three strings -- the three strings which are eval-ed to generate the positions in the unit cell. $positions = $cell -> get_symmetry_table; @first_position = @ {$positions[0]}; =back =cut sub get_symmetry_table { my $self = shift; my $group = $self->{Space_group}; my $positions = $self->{Setting}; ($positions !~ /\b[0-5]\b/) || ($positions = "positions"); (defined $$Xray::Xtal::r_space_groups{$group}{$positions}) && return $$Xray::Xtal::r_space_groups{$group}{$positions}; (defined $$Xray::Xtal::r_space_groups{$group}{b_unique}) && return $$Xray::Xtal::r_space_groups{$group}{b_unique}; (defined $$Xray::Xtal::r_space_groups{$group}{b_unique_1}) && return $$Xray::Xtal::r_space_groups{$group}{b_unique_1}; return []; }; sub set_ipots { my $self = shift; my $style = $_[0]; # assignment scheme my $is_mol = $_[1]; # optional molecule flag my $tag = $_[2]; # optional central atom tag my $nip = 0; my %ipots = (); my $which; STYLES: { ($style eq "species") && do { $which = 'Element'; last STYLES; }; ($style eq "tags") && do { $which = 'Tag'; last STYLES; }; ($style eq "sites") && do { $which = 'Id'; last STYLES; }; }; foreach my $site (@{$self->{Contents}}) { #require Data::Dumper; #print Data::Dumper->Dump([\$site],[qw(*site)]); next unless ( $ {$$site[3]}->{Host} ); next if ( $is_mol and (lc($tag) eq lc($ {$$site[3]}->{Tag})) ); my $this = $ {$$site[3]}->{$which}; ($style eq "tags") or $this = lc($this); (exists $ipots{$this}) or ($ipots{$this} = ++$nip); }; return %ipots; }; sub describe_group { my $group = $_[0]; return $$Xray::Xtal::r_space_groups{$group}; }; 1; ###################################################################### =head2 The Site object The Site object is a blessed hash. It predefines several attributes of a Site, but allows the user to define new attributes on the fly. The predefined (i.e. the ones that are used in Atoms) attributes are: =over 4 =item B The two letter symbol for the chemical species. =item B A character string identifying a unique crystallographic site. =item B, B, B The fractional coordinates of the sites (but see L<"MOLECULES"> below). =item B The thermal spheroid parameter for the site. =item B The formal valence for the element occupying the site. =item B The fractional occupancy of the site. This allows the user to specify dopants. =item B This is 1 if the site is a host atom and 0 if it is a dopant. =item B This takes an anonymous array of symmetry equivalent sites. This is filled after calling the C method. =item B The name of an external file to be used with the site. =item B A pseudo-random number assigned by the C method to uniquely identify the object. =item B The color assigned to the site in a ball-and-stick image. =back =head2 Methods and Functions of the Site Package See the descriptions of C and C in the Cell Package section. =cut package Xray::Xtal::Site; use constant EPSILON => 0.00001; use strict; use vars qw(@ISA @EXPORT @EXPORT_OK); require Exporter; require Xray::Xtal; @ISA = qw(Exporter AutoLoader Xray::Xtal); @EXPORT_OK = qw(canonicalize_coordinate); use Carp; use Chemistry::Elements qw(get_name get_Z get_symbol); use vars qw($molecule); $molecule = 0; ## constructor for a new crystallographic site sub new { my $classname = shift; my $self = {}; my $index = shift || 0; $self->{Element} = q{}; $self->{Tag} = q{}; $self->{Utag} = q{}; $self->{X} = 0; $self->{Y} = 0; $self->{Z} = 0; $self->{B} = 0; $self->{Bx} = 0; # | $self->{By} = 0; # > crystallographic thermal factors $self->{Bz} = 0; # | $self->{Valence} = 0; # intended for Cromer-Mann tables $self->{Occupancy} = 1; $self->{Host} = 1; $self->{Positions} = 0; # filled in by populate method $self->{Formulas} = 0; # filled in by populate method $self->{File} = q{}; $self->{Id} = int(rand 100000) + 1; bless($self, $classname); $self->{Color} = $self -> default_color($index); $self->{message_buffer} = q{}, return $self; }; ## $self->{Dopants} = 0; # a list of some sort... ## method for filling in attributes of a site sub make { my $self = shift; my @attributes = qw(Element Tag X Y Z Bx By Bz Valence Color Occupancy Host Positions); ($#_ % 2) || do { my $this = (caller(0))[3]; croak "$this takes an even number of arguments"; return; }; my $this_message = q{}; while (@_) { my $att = ucfirst($_[0]); ## there are a few checks that can be done... ATT: { ($att eq "Positions") && do { my $this = (caller(0))[3]; ##carp "You should not set the Positions attribute of a site by hand$/"; ##carp "Use the populate method instead.$/"; $this_message = "You should not set the Positions attribute of a site by hand$/Use the populate method instead.$/"; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; ($att eq "Id") && do { my $this = (caller(0))[3]; ##carp "You should not set the Id attribute of a site by hand$/"; $this_message = "You should not set the Id attribute of a site by hand$/"; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; ## element can be a symbol, name, or number ## return "--" for an improper element ($att eq "Element") && do { my $sym = get_symbol($_[1]); unless (defined $sym) {$sym = "--"}; $self->{"Element"} = $sym; last ATT; }; ## occupancy must be between 0 and 1 ($att eq "Occupancy") && do { if ($_[1] < 0) { $self->{"Occupancy"} = 0; $this_message = " " . $$Xray::Xtal::strings{site_occ} . $/; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; if ($_[1] > 1) { $self->{"Occupancy"} = 1; $this_message = " " . $$Xray::Xtal::strings{site_occ} . $/; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; $self->{"Occupancy"} = $_[1]; last ATT; }; ## thermal factors are positive definate (units of AA^2) ($att =~ /B[xyz]/) && do { my $val = ($_[1] > 0) ? $_[1] : 0; $self->{$att} = $val; last ATT; }; ## some other possibilities: ## -- check valence against Cromer-Mann tables ## -- convert color to an RGB triplet do { $self->{ $att } = $_[1]; $self->{ $att } =~ s/^\s+$//; }; }; shift; shift; } $self->{Tag} ||= ucfirst($self->{Element}); unless ($molecule) { $self->{X} = canonicalize_coordinate($self->{X}); $self->{Y} = canonicalize_coordinate($self->{Y}); $self->{Z} = canonicalize_coordinate($self->{Z}); }; return $self; }; =over 4 =item C Reset the message buffer for this object to the empty string. =back =cut sub reset_message_buffer { my $self = shift; $self -> make(message_buffer => q{}); } =over 4 =item C Reset a site without destroying it. For a site, this resets all predefined attributes to their initial values and all user-defined attributes to 0. $site -> clear(); =back =cut ## reset a site without destroying it sub clear { my $self = shift; foreach my $key (keys %$self) { next if ($key eq "Id"); $self->{$key} = 0; }; ## these three predefined attributes are reset to strings $self->{Element} = ""; $self->{Tag} = ""; $self->{Color} = "black"; return $self; }; =over 4 =item C This applied the symmetry operations implied by the space group of the Cell object C<$cell> to a unique crystallographic site. The collection of symmetry related sites will be stored in the site object as the C attribute. $site -> populate($cell); Typically, it is not necessary to call this explicitly as it is called for each site by the Cell populate method. =back =cut ## apply the symmetries of $group to a site, canonicalize to the first ## octant, and weed out the repeats. This subroutine is the real ## workhorse of the Site package. ## input: reference to a cell object ## output: a list of lists, the coordinates of the equivalent sites in ## the unit cell sub populate { my $self = shift; my ($cell) = $_[0]; my $group = $cell->{Space_group}; my $given = $cell->{Given_group}; my $setting = $cell->{Setting}; my $x = $self->{X}; # take x,y,z from $self my $y = $self->{Y}; my $z = $self->{Z}; my $utag = "_" . $self->{Utag}; my @list; my $bravais = $cell->{Bravais}; ## (@bravais) && (print join(",", @$bravais), "$/"); #-------------------------- handle different settings as needed my $positions = "positions"; my $crystal_class = $cell -> crystal_class(); my $do_ortho = ($crystal_class eq "orthorhombic" ) && ($setting); my $do_tetr = ($crystal_class eq "tetragonal" ) && ($setting); ($crystal_class eq "monoclinic") && do { $positions = $cell->{Setting}; # bravais vector for the //given// symbol }; ($group =~ /^r/i) && ($positions = $setting ? $setting : $positions); ($positions) || do { my $this = (caller(0))[3]; croak "Invalid positions specifier in $this"; return; }; #-------------------------- permute to alternate settings (orthorhombic) # 1..5 |--> [ ba-c, cab, -cba, bca, a-cb ] ($do_ortho) && do { FORWARD: { ($setting == 1) && do { ( ($x, $y, $z) = ( $y, $x, -$z) ); last FORWARD; }; ($setting == 2) && do { ( ($x, $y, $z) = ( $y, $z, $x) ); last FORWARD; }; ($setting == 3) && do { ( ($x, $y, $z) = ( $z, $y, -$x) ); last FORWARD; }; ($setting == 4) && do { ( ($x, $y, $z) = ( $z, $x, $y) ); last FORWARD; }; ($setting == 5) && do { ( ($x, $y, $z) = ( $x, $z, -$y) ); last FORWARD; }; }; }; #-------------------------- rotate from F or C settings to P or I ($do_tetr) and do { ($x, $y) = ($x-$y, $x+$y); #my ($a, $b) = ($$r_cell->{A}, $$r_cell->{B}); #$$r_cell -> make(A=>$a/sqrt(2), B=>$b/sqrt(2)); #($$r_cell->{A}, $$r_cell->{B}) = # ($$r_cell->{A}/sqrt(2), $$r_cell->{B}/sqrt(2)); }; ## ----- evaluate the coordinates safely ## see `perldoc Safe' for details my $message = $$Xray::Xtal::strings{tainted_sgdb} . $/; ## my $cpt = new Safe; ## ## need to load $x, $y, $z into the safe compartment ## $ {$cpt->varglob('x')} = $x; ## $ {$cpt->varglob('y')} = $y; ## $ {$cpt->varglob('z')} = $z; #print join(" ", $x, $y, $z, $/); #---------------------------- loop over all symmetry operations foreach my $position (@{ $$Xray::Xtal::r_space_groups{$group}{$positions} }) { my $i = 0; my ($xpos, $ypos, $zpos) = ( $$position[0], $$position[1], $$position[2] ); foreach ($xpos, $ypos, $zpos) { ## the regex is intended to be an exhaustive list of characters ## found in the symmetry part of the space groups database. ## This is not bomber security as it is possible to, say, ## somehow alias "y56z-3" to "rm -rf ~". But I think this will ## foil the casual black hat. ($_ =~ /([^-1-6xyzXYZ+\$\/])/) and Xray::Xtal::trap_error("$message\nfirst bad character: $1$/", 0); }; ($xpos, $ypos, $zpos) = map {eval $_} ($xpos, $ypos, $zpos); ##print join(" ", $xpos, $ypos, $zpos, $/); my @f = @$position; # store formulas for this position map {s/\$//g} @f; # remove dollar sign map {s/([xyz])/$1$utag/g} @f; # append unique tag ## $ {$cpt->varglob('xx')} = $cpt->reval($xpos); ## $ {$cpt->varglob('yy')} = $cpt->reval($ypos); ## $ {$cpt->varglob('zz')} = $cpt->reval($zpos); ## ($xpos, $ypos, $zpos) = ($ {$cpt->varglob('xx')}, ## $ {$cpt->varglob('yy')}, ## $ {$cpt->varglob('zz')} ); ## test_safe_return($message, $xpos, $ypos, $zpos); ## ----- end of safe evaluation my ($xposi, $yposi, $zposi) = ($xpos, $ypos, $zpos); #-------------------------- permute back from alt. settings (orthorhombic) ($do_ortho) && do { ($setting == 1) && (($xposi, $yposi, $zposi) = ( $yposi, $xposi,-$zposi)); ($setting == 2) && (($xposi, $yposi, $zposi) = ( $zposi, $xposi, $yposi)); ($setting == 3) && (($xposi, $yposi, $zposi) = (-$zposi, $yposi, $xposi)); ($setting == 4) && (($xposi, $yposi, $zposi) = ( $yposi, $zposi, $xposi)); ($setting == 5) && (($xposi, $yposi, $zposi) = ( $xposi,-$zposi, $yposi)); }; # need to rectify formulas for orthorhombic settings #-------------------------- permute back to F or C settings from P or I #($do_tetr) and ($x, $y) = ($x-$y, $x+$y); #-------------------------- canonicalize and push onto list ($xposi, $yposi, $zposi) = (&canonicalize_coordinate($xposi), &canonicalize_coordinate($yposi), &canonicalize_coordinate($zposi)); push @list, [$xposi, $yposi, $zposi, @f]; #-------------------------- do Bravais translations while ($i < $#{$bravais}) { ($xposi, $yposi, $zposi) = ($xpos+$$bravais[$i], $ypos+$$bravais[$i+1], $zpos+$$bravais[$i+2]); #------------------------ permute back from alt. settings (orthorhombic) ($do_ortho) && do { BACKWARD: { ($setting == 1) && do { (($xposi, $yposi, $zposi)=( $yposi, $xposi,-$zposi)); last BACKWARD; }; ($setting == 2) && do { (($xposi, $yposi, $zposi)=( $zposi, $xposi, $yposi)); last BACKWARD; }; ($setting == 3) && do { (($xposi, $yposi, $zposi)=(-$zposi, $yposi, $xposi)); last BACKWARD; }; ($setting == 4) && do { (($xposi, $yposi, $zposi)=( $yposi, $zposi, $xposi)); last BACKWARD; }; ($setting == 5) && do { (($xposi, $yposi, $zposi)=( $xposi,-$zposi, $yposi)); last BACKWARD; }; }; }; #-------------------------- canonicalize and push this bravais position ($xposi, $yposi, $zposi) = (&canonicalize_coordinate($xposi), &canonicalize_coordinate($yposi), &canonicalize_coordinate($zposi)); my @ff = @f; # append bravais translation to formulas map {$ff[$_] = $f[$_] . " + " . $$bravais[$i+$_]} (0 .. 2); push @list, [$xposi, $yposi, $zposi, @ff]; $i+=3; }; }; #---------------------------- Weed out repeats. my @form = (); my %seen = (); my @uniq = (); # see section 4.6, p.102, foreach my $item (@list) { # The Perl Cookbook, 1st edition #my $keya = sprintf "%7.5f", $$item[0]; chop $keya; #my $keyb = sprintf "%7.5f", $$item[1]; chop $keyb; #my $keyc = sprintf "%7.5f", $$item[2]; chop $keyc; my $keya = sprintf "%6.4f", $$item[0]; chop $keya; my $keyb = sprintf "%6.4f", $$item[1]; chop $keyb; my $keyc = sprintf "%6.4f", $$item[2]; chop $keyc; my $key = $keya . $keyb . $keyc; unless ($seen{$key}++) { push (@uniq, [@$item[0..2]]); push (@form, [@$item[3..5]]); }; }; #---------------------------- return an anonymous array $self -> {Positions} = [@uniq]; $self -> {Formulas} = [@form]; return $self; }; ## an unsafe string will result in an undefined value sub test_safe_return { my $message = shift(@_); my @list = @_; foreach my $item (@list) { (defined $item) || Xray::Xtal::trap_error("$message$/", 0); }; return 1; }; my @default_color_list = qw(black red blue green brown orange yellow cyan magenta grey); sub default_color { my ($self, $index) = (shift, shift||0); $index %= 10; return $default_color_list[$index]; }; =over 4 =item C This the subroutine is part of the Site package. It takes a fractional coordinate and returns it shifted into the first octant. This is not actually a method of the Site class, it is just a normal function. $coord = Xray::Xtal::Site::canonicalize_coordniate($coord); =back =cut sub canonicalize_coordinate { my $pos = $_[0]; return $pos if ($Xray::Xtal::Site::molecule == 1); $pos -= int($pos); # move to first octant ($pos < -1*EPSILON) && ($pos += 1); (abs($pos) < EPSILON) && ($pos = 0); SYM: { # positions of special symmetry if (abs($pos) < 0.00001) {($pos = 0); last SYM;} if (abs($pos-0.125) < 0.00001) {($pos = 1/8); last SYM;} if (abs($pos-0.1666) < 0.00001) {($pos = 1/6); last SYM;} if (abs($pos-0.25) < 0.00001) {($pos = 1/4); last SYM;} if (abs($pos-0.3333) < 0.00001) {($pos = 1/3); last SYM;} if (abs($pos-0.375) < 0.00001) {($pos = 3/8); last SYM;} if (abs($pos-0.5) < 0.00001) {($pos = 1/2); last SYM;} if (abs($pos-0.625) < 0.00001) {($pos = 5/8); last SYM;} if (abs($pos-0.6666) < 0.00001) {($pos = 2/3); last SYM;} if (abs($pos-0.75) < 0.00001) {($pos = 3/4); last SYM;} if (abs($pos-0.8333) < 0.00001) {($pos = 5/6); last SYM;} if (abs($pos-0.875) < 0.00001) {($pos = 7/8); last SYM;} if (abs($pos-1) < 0.00001) {($pos = 0); last SYM;} }; return $pos; }; 1; package Xray::Xtal; 1; # Autoload methods go after =cut, and are processed by the autosplit program. __END__ =head1 INTERPRETING SPACE GROUP SYMBOLS You may specify space group symbols in a variety of ways. When presented with a possible symbol, the Xtal module will first clean the symbol up by adding and/or removing whitespace then by trying each of the following ways of interpreting the symbol. =over 4 =item 1. A standard symbol from the 1995 edition of the International Tables for Crystallography. For example, the group for the cubic perovskite structure is C

. =item 2. A Schoenflies symbol. The Scoenflies symbol for C

is C. =item 3. A symbol from the 1935 edition of the International tables. The 1935 symbol for C

is C

. =item 4. The number for the entry of the space group in the International Tables. The number for C

is 221. =item 5. The full symbol. For C

this is C

. =item 6. An alternative symbol. See L<"LOW SYMMETRY SPACE GROUPS"> for details. =item 7. A shorthand phrase, such as C for C. See (somewhere) for a complete list of shorthand phases. =item 8. A short symbol for a monoclinic space group. See L<"LOW SYMMETRY SPACE GROUPS"> for details. =back Since whitespace in the symbol is regularized, you can usually include or omit whitespace in any fashion. For example C and C

both come out as C

, just as you would expect. A space group is specified using the C method from the Cell class. When this is done the original symbol is stored in the Given_group attribute of the Cell object and the standard symbol interpreted from it is stored in the Space_group attribute. If the given symbol cannot be interpretted, the Space_group attribute is set to 0. In the future, more flexibility may be added to the space group symbol interpretation scheme, including full symbols for alternate settings and more obsolete notation. I am open to suggestions. =head1 LOW SYMMETRY SPACE GROUPS There is a more complete discussion of low symmetry groups in the Atoms document. Here are the highlights: =head2 Monoclinic Space Groups Monoclinic groups can be quite confusing for the user. Because any of the three angles can be the unique (acute or obtuse rather than right) angle and because there are three possible settings for the cell, the standard symbol can be ambiguous. In that case, using the full symbol or the short monoclinic symbol would break the ambiguity and allow the make method to correctly assign the space group. An example would help illustrate this. In "Structural phase diagram of La(1-x)Sr(x)MnO(3+delta): Relationship to magnetic and transport properties." by J.F. Mitchell et al, Phys. Rev. B54, no. 9, (1996), pp./ 6172-6183 the monoclinic structure for room temperature LnMnO3 is given in Table IV. The space group is given as C

and the setting is given as C

. Specifying the space group symbol will result in the wrong application of symmetries when the Contents attribute of the cell is filled. Specifying the full symbol for that setting will work correctly. The shorthand C

horae-071~svn536/lib/Xray/atp/atp.el0000644000175000017500000010264710356312626016241 0ustar segresegre;;; atp.el --- major mode for editing Atoms template files ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;; Author: Bruce Ravel ;; Maintainer: Bruce Ravel ;; Created: 25 September 1998 ;; Updated: 20 November 2000 ;; Version: see `atp-version' ;; Keywords: atoms, atp, atoms template files ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;; This file is not part of GNU Emacs. ;; ;; Copyright (C) 1998-2006 Bruce Ravel ;; ;; This program is free software; you can redistribute it and/or modify ;; it under the terms of the GNU General Public License as published by ;; the Free Software Foundation; either version 2, or (at your option) ;; any later version. ;; ;; This program is distributed in the hope that it will be useful, ;; but WITHOUT ANY WARRANTY; without even the implied warranty of ;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ;; GNU General Public License for more details. ;; ;; You should have received a copy of the GNU General Public License ;; along with GNU Emacs; see the file COPYING. If not, write to ;; the Free Software Foundation, 675 Massachusettes Ave, ;; Cambridge, MA 02139, USA. ;; ;; Everyone is granted permission to copy, modify and redistribute this ;; and related files provided: ;; 1. All copies contain this copyright notice. ;; 2. All modified copies shall carry a prominant notice stating who ;; made modifications and the date of such modifications. ;; 3. The name of the modified file be changed. ;; 4. No charge is made for this software or works derived from it. ;; This clause shall not be construed as constraining other software ;; distributed on the same medium as this software, nor is a ;; distribution fee considered a charge. ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;; ;; Please note that most of Atoms is distributed under the terms of ;; the Artistic License. This file is the exception. This file is ;; distributed under the terms of the GNU Public License. This ;; distinction is mostly one of convenience, but also due to the ;; nature of the GPL. Basically, Emacs is a GPL application, thus ;; this emacs-lisp program is also GPL. Perl is itself released ;; under the AL, so Atoms -- a perl application -- is released under ;; that license as well. ;; ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;; ;;; Installation: ;; ;; Put this file in your lisp load-path and byte compile it. Add the ;; following to your .emacs file ;; ;; (setq load-path (append (list ("\\.atp$" . atp-mode)) load-path)) ;; (autoload 'atp-mode "atp" "Atoms template mode." t) ;; ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;; ;;; Commentary: ;; ;; This is a simple major mode for editing Atoms template (atp) ;; files. Because the syntax of the atp files is rather rigid and ;; unforgiving, it is useful to have a tool to help write these ;; files. The main purposes of this mode are to highlight (thus ;; checking spelling), perform tagword completion, and perform syntax ;; checking. ;; ;; M-tab or M-ret complete keyword at point ;; M-? describe keyword at point ;; C-c C-k display all tagwords in a buffer ;; C-c C-c perform syntax check ;; C-c C-n scroll through errors after syntax check ;; ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;; ;;; History: ;; 0.1 initial version ;; 0.2 (BR Feb 23 1999) completion function, tagword description ;; 0.3 (BR Apr 29 1999) syntax checker ;; 1.6 (BR May 26 1999) use cvs number as version number, added ;; several new tagwords (number ???) ;; 1.1 (BR Jun 17 1999) added new token for dafs and atoms atp files ;; 1.2 (BR Aug 14 1999) added tagword display, fixed menu bug ;; 1.3 (BR Aug 18 1999) actually fixed menu bug ;-) added atp-identify ;; function ;; (BR Nov 14 1999) added ;; (BR Nov 30 1999) gnxas functionality ;; gnxas option to symmetry file, :gnxas to ;; and , , , for gnxas ;; sym file ;; (BR Dec 18 2001) moved :margin to the meta tagword ;; (BR Aug 14 2005) added and fontified atp tag for file magic ;; ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;;; To do: ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ;;; Code: ;; (require 'easymenu) (require 'cl) (eval-and-compile (condition-case () (require 'custom) (error nil)) (if (and (featurep 'custom) (fboundp 'custom-declare-variable)) nil ;; We've got what we needed ;; We have the old custom-library, hack around it! (if (fboundp 'defgroup) nil (defmacro defgroup (&rest args) nil)) (if (fboundp 'defface) nil (defmacro defface (var values doc &rest args) (` (progn (defvar (, var) (quote (, var))) ;; To make colors for your faces you need to set your .Xdefaults ;; or set them up ahead of time in your .emacs file. (make-face (, var)) )))) (if (fboundp 'defcustom) nil (defmacro defcustom (var value doc &rest args) (` (defvar (, var) (, value) (, doc))))))) ;(defconst atp-cvs-version ; "$Id: atp.el,v 1.5 2000/11/21 01:18:17 bruce Exp $") (defconst atp-version "1.6 for Atoms 3.0.1") (defconst atp-author "Bruce Ravel") (defconst atp-maintainer-email "bravel@anl.gov") (defconst atp-atoms-url "http://cars9.uchicago.edu/~ravel/software/") (defgroup atp nil "Atoms template mode for Emacs." :prefix "atp-" :group 'local) (defcustom atp-mode-hook nil "*Hook run when atp minor mode is entered." :group 'atp :type 'hook) (defcustom atp-load-hook nil "*Hook run when atp.el is first loaded." :group 'atp :type 'hook) (defcustom atp-check-buffer-name "*atp-check*" "*Name of buffer used to display syntax errors." :group 'atp :type 'string) (defcustom atp-keywords-buffer-name "*atp-keywords*" "Name of buffer used to display list of ATP tagwords." :group 'atp :type 'string) (defvar atp-tagwords-alist nil "Alist of tagword properties.") (setq atp-tagwords-alist (list '("1bou" 3 "one bounce flag") '(":file" 6 "file type meta data") '(":feff" 6 "feff version meta data") '(":display" 6 "potential list display flag") '(":incbegin" 6 "beginning of the incremented index") '(":ipots" 6 "potential assignment scheme") '(":gcd" 6 "greatest common denominator flag") '(":gnxas" 6 "GNXAS flag") '(":lines" 6 "fixed number of title lines") '(":list" 6 "list type meta-data") '(":mol" 6 "molecule cluster flag") '(":output" 6 "default output file name") '(":ccupancy" 6 "dopants display flag") '(":precision" 6 "numeric precision meta-data") '(":prefix" 6 "prefix string for a text block") '(":prettyline" 6 "McMaster corrections delimiter") '(":margin" 6 "margin for the overfull list type") '(":sphere" 6 "small sphere multiplier for feff8") '(":style" 6 "list type") '("a" 1 "a lattice constant (or amplitude in a DAFS/powder list)") '("abslist" 1 "comma separated list of absorber sites") '("asqr" 3 "amplitude squared of a point in a DAFS/powder list") '("atp" 5 "file(1) magic for atp files") '("alpha" 1 "angle between b and c") '("b" 1 "b lattice constant") '("beta" 1 "angle between a and c") '("bravais" 1 "bravais vectors") '("c" 1 "c lattice constant") '("central" 1 "central atom element symbol") '("class" 1 "crystal class of the lattice") '("com" 5 "an ignored comment line") '("corrections" 4 "McMaster corrections") '("ctag" 1 "central atom tag") '("dafs" 2 "list in energy from a DAFS calculation") '("dspacing" 1 "d-spacing of the chosen reflection") '("e" 3 "energy of a point in a DAFS list") '("ease" 4 "local variables for EASE") '("edge" 1 "edge symbol") '("eedge" 1 "edge energy") '("elem" 3 "symbol of an element in a list") '("emax" 1 "maximum energy of a DAFS calculation") '("emin" 1 "minimum energy of a DAFS calculation") '("energy" 1 "energy for a powder diffraction simulation") '("estep" 1 "energy step of a DAFS calculation") '("fuse" 4 "synonym for ease") '("fx" 3 "formula for the x coordinate of a site") '("fy" 3 "formula for the y coordinate of a site") '("fz" 3 "formula for the z coordinate of a site") '("fxc" 1 "central atom x-coordinate formula") '("fyc" 1 "central atom y-coordinate formula") '("fzc" 1 "central atom z-coordinate formula") '("gamma" 1 "angle between a and b") '("given" 1 "space group symbol as supplied by the user") '("gncell" 4 "unit cell information in the GNXAS format") '("gnclass" 1 "crystal class symbol for GNXAS files") '("gnid" 1 "silly identifier for GNXAS files") '("group" 1 "space group number") '("h" 3 "miller index in a powder list") '("i" 3 "imaginary part of a point in a DAFS/powder list") '("id" 4 "information identifying Atoms and it author") '("iedge" 1 "edge index") '("inc" 3 "incremented list index") '("ipot" 3 "unique potential of the atom in a cluster") '("itag" 3 "indexed tag of the atom in a cluster") '("k" 3 "miller index in a powder list") '("l" 3 "angular momentum in a list (or miller index)") '("lambda" 1 "wavelength for a powder diffraction simulation") '("lp" 3 "Lorentz-polarization correction in a powder list") '("list" 2 "list of atoms") '("meta" 5 "atp meta-data") '("nabs" 1 "number of sites occupied by the absorber") '("occ" 3 "occupancy of a point in an atoms list") '("os" 1 "name of the operating system") '("mult" 3 "multiplicity in a powder list") '("nclus" 1 "size of the list") '("p" 3 "phase of a point in a DAFS/powder list") '("potentials" 2 "list of unique potentials") '("powder" 2 "list for a powder diffraction simulation") '("r" 3 "the radial distance of an atom in a cluster") '("redge" 1 "edge energy in Rydbergs") '("reflection" 1 "Miller indeces of the reflection") '("resource" 4 "Absorption data resource") '("rmax" 1 "radial size of the cluster") '("rnn" 1 "nearest neighbor distance") '("rss" 1 "small sphere radius (default: 2.2*rnn)") '("rx" 3 "x rotation in GNXAS SYM file") '("ry" 3 "y rotation in GNXAS SYM file") '("rz" 3 "z rotation in GNXAS SYM file") '("space" 1 "canoncalized space group symbol") '("setting" 1 "crystallographic setting") '("shift" 4 "shift vector on a line of its own") '("stoi" 3 "stoichiometry of a unique potential") '("tag" 3 "tag of an atom in a list") '("th" 3 "theta angle in a powder list") '("titles" 4 "user supplied title lines") '("tth" 3 "2theta angle in a powder list") '("utag" 3 "unique tag of an atom in a list") '("x" 3 "x coordinate of an atom in a cluster") '("y" 3 "y coordinate of an atom in a cluster") '("z" 3 "z coordinate of an atom in a cluster") '("znum" 3 "Z number of an atom in a cluster") )) (defsubst atp-tagword-type (obj) (elt (assoc obj atp-tagwords-alist) 1)) (defsubst atp-tagword-description (obj) (elt (assoc obj atp-tagwords-alist) 2)) (defvar atp-tagwords nil "A list of tagwords used in Atoms template files.") (defun atp-make-tagwords-list () (let ((list ()) (alist atp-tagwords-alist)) (while alist (setq list (append list (list (caar alist))) alist (cdr alist))) list)) ;; (setq atp-tagwords ;; '("1bou" ":file" ":incbegin" ":ipots" ":list" ":precision" ;; ":output" ":prefix" ":margin" ":sphere" ":gcd" ":mol" ":display" ;; ":prettyline" ":style" ":lines" "a" "alpha" "atp" "b" "beta" "bravais" "c" ;; "central" "class" "com" "ctag" "corrections" "edge" "eedge" ;; "elem" "fuse" "gamma" "given" "id" "iedge" "inc" "ipot" "itag" ;; "l" "list" "meta" "os" "nclus" "potentials" "r" "rmax" "space" ;; "setting" "stoi" "tag" "titles" "x" "y" "z" "znum" "shift")) (defvar atp-mode-map nil) (if atp-mode-map () (setq atp-mode-map (make-sparse-keymap)) (define-key atp-mode-map "\M-\t" 'atp-complete-tagword) (define-key atp-mode-map "\M-\r" 'atp-complete-tagword) (define-key atp-mode-map "\M-?" 'atp-describe-tagword) (define-key atp-mode-map "\C-c\C-k" 'atp-display-tagwords) (define-key atp-mode-map "\C-c\C-c" 'atp-check-file) (define-key atp-mode-map "\C-c\C-n" 'atp-find-next-error) ) (defvar atp-mode-menu nil) (defvar atp-menu nil "Menu for atp mode.") (setq atp-menu '("ATP" ["Describe tagword" atp-describe-tagword t] ["Display all tagwords" atp-display-tagwords t] "---" ["Check file" atp-check-file t] ["Next error" atp-find-next-error t] "---" ["Version" atp-identify t] )) (defvar atp-mode-syntax-table nil "Syntax table in use in `atp-mode' buffers.") (if atp-mode-syntax-table () (setq atp-mode-syntax-table (make-syntax-table)) (modify-syntax-entry ?< "(>" atp-mode-syntax-table) (modify-syntax-entry ?> ")<" atp-mode-syntax-table) (modify-syntax-entry ?: "w" atp-mode-syntax-table) (modify-syntax-entry ?. "w" atp-mode-syntax-table) ) (defun atp-complete-tagword () "Perform completion on tagword preceding point. This is a pretty simple minded completion function. It is loosely adapted from `lisp-complete-symbol'." (interactive) (let* ((end (point)) (beg (unwind-protect (save-excursion (backward-sexp 1) (point)))) (patt (buffer-substring beg end)) (pattern (if (string-match "\\([^ \t]*\\)\\s-+$" patt) (match-string 1 patt) patt)) (alist (mapcar 'list atp-tagwords)) (completion (try-completion pattern alist))) (cond ((eq completion t)) ((null completion) (message "No atp tagwords complete \"%s\"" pattern)) (t (when (not (string= pattern completion)) (delete-region beg end) (insert completion) (atp-describe-tagword completion)) (let* ((list (all-completions pattern alist)) (mess (format "\"%s\" could be one of %S" pattern list)) (orig (current-buffer)) (buff (get-buffer-create "*atp-completions*"))) (if (< (length mess) (frame-width)) (if (> (length list) 1) (message mess)) (switch-to-buffer-other-window buff) (insert mess) (fill-region (point-min) (point-max)) (goto-char (point-min)) (enlarge-window (+ 2 (- (count-lines (point-min) (point-max)) (window-height)))) (sit-for (max (length list) 15)) (switch-to-buffer orig) (kill-buffer buff) (delete-other-windows) ))) ))) (defun atp-this-word () "Return the word near point." (let (begin) (save-excursion (or (looking-at "\\<") (= (current-column) 0) (forward-word -1)) (if (looking-at (regexp-quote "<")) (forward-char 1)) (setq begin (point-marker)) (forward-word 1) (buffer-substring-no-properties begin (point))))) (defun atp-describe-tagword (&optional word) "Issue a message describing the tagword WORD." (interactive) (setq word (or word (atp-this-word))) (let ((type (atp-tagword-type word)) note (l "<") (r ">")) (cond ((equal type 1) (setq note "is replaced by the")) ((equal type 2) (setq note "represents a")) ((equal type 3) (setq note "is replaced by the")) ((equal type 4) (setq note "is replaced by the")) ((equal type 5) (setq note "denotes")) ((equal type 6) (setq note "takes the" l "" r "")) ) (message "%s%s%s %s %s" l word r note (atp-tagword-description word)))) (defvar atp-matches-alist nil "Alist of error check regular expressions.") (setq atp-matches-alist (list (cons ":incbegin" "\\b[+-]?[0-9]+\\b") (cons ":lines" "\\b[0-9]+\\b") (cons ":list" (concat "\\b\\(atoms\\|cluster\\|dafs\\|neutral\\|" "overfull\\|powder\\|symmetry\\|unit\\)\\b")) (cons ":style" (concat "\\b\\(atoms\\|cluster\\|neutral\\|" "overfull\\|symmetry\\|unit\\)\\b")) (cons ":ipots" "\\b\\(sites\\|species\\|tags\\)\\b") (cons ":gcd" "\\b[01]\\b") (cons ":margin" "\\b-?[0-9]+\\.[0-9]\\b") (cons ":gnxas" "\\b[01]\\b") (cons ":mol" "\\b[01]\\b") (cons ":display" "\\b[01]\\b") (cons ":occupancy" "\\b[01]\\b") (cons ":sphere" "\\b[0-9]+\\.[0-9]\\b") (cons ":precision" "\\b[0-9]+\\.[0-9]\\b") (cons ":prettyline" "\\b[01]\\b") (cons "pot" "\\b\\(elem\\|ipot\\|l\\|stoi\\|znum\\)\\b") (cons "list" (concat "\\b\\(1bou\\|[brxyz]\\|elem\\|" "f\\(x\\|y\\|z\\)\\|" "i\\(nc\\|pot\\|tag\\)\\|occ\\|" "r\\(x\\|y\\|z\\)\\|tag\\|znum\\)\\b")) (cons "dafs" "\\b\\([aeipr]\\|asqr\\|inc\\|occ\\)\\b") (cons "powder" "\\b\\([ahiklpr]\\|asqr\\|inc\\|lp\\|mult\\|th\\|tth\\)\\b") )) (defvar atp-messages-alist nil "Alist of error check message formats.") (setq atp-messages-alist (list (cons ":incbegin" "%3s: \":incbegin\" takes an integer argument") (cons ":lines" "%3s: \":lines\" takes a non-negative integer argument") (cons ":list" (concat "%3s: \":list\" must be one of atoms, " "cluster, dafs, powder, overfull, symmetry, or unit")) (cons ":style" (concat "%3s: \":style\" must be one of atoms, " "cluster, overfull, symmetry, or unit")) (cons ":ipots" "%3s: \":ipots\" must be one of species, tags, or sites") (cons ":gcd" "%3s: \":gcd\" should be 1 or 0 (true/false)") (cons ":mol" "%3s: \":mol\" should be 1 or 0 (true/false)") (cons ":gnxas" "%3s: \":gnxas\" should be 1 or 0 (true/false)") (cons ":display" "%3s: \":mol\" should be 1 or 0 (true/false)") (cons ":occupancy" "%3s: \":occupancy\" should be 1 or 0 (true/false)") (cons ":margin" "%3s: \":margin\" takes a floating point number") (cons ":precision" "%3s: \":precision\" takes a format specification of the form #.#") (cons ":prefix" "prefix string for a text block") (cons ":prettyline" "%3s: \":prettyline\" should be 1 or 0 (true/false)") (cons ":sphere" "%3s: \":sphere\" takes a floating point number") (cons "modifier" "%3s: \"%s\" is not a <%s> modifier") (cons "pot" (concat "%3s: \"%s\" is not a potential list tag\n\t" "should be one of (elem ipot l stoi znum)")) (cons "list" (concat "%3s: \"%s\" is not an atoms list tag\n\t" "should be one of " "(x y z r elem inc ipot itag tag znum 1bou occ b)")) (cons "dafs" (concat "%3s: \"%s\" is not a dafs list tag\n\t" "should be one of (e a asqr r i p occ inc)")) (cons "powder" (concat "%3s: \"%s\" is not a powder list tag\n\t" "should be one of (a asqr r i p h k l mult lp inc)")) )) (defvar atp-error-marker nil) (defun atp-check-file () "Check the syntax of the current atp file." (interactive) (let (match word outbuf (error-list ())) (save-excursion (goto-char (point-min)) (while (not (eobp)) (when (re-search-forward "<\\(\\w+\\)" (point-max) "to_end") (setq match (match-string 1)) (cond ;; not a keyword ((not (assoc match atp-tagwords-alist)) (setq error-list (append error-list (list (format "%3s: \"%s\" is not a keyword" (count-lines (point-min) (point)) match))))) ;; type 1 keyword with whitespace ((= 1 (atp-tagword-type match)) (or (looking-at ">") (setq error-list (append error-list (list (format "%3s: \"%s\" must be surrounded by <> with no white space" (count-lines (point-min) (point)) match)))))) ;; comment -- skip line ((string= match "com") (forward-line 1)) ;; meta line ((string= match "meta") (let ((b (point))) (while (not (looking-at "[ \t]*>")) (unless (looking-at "[ \t]*>") (forward-sexp 1)) (setq word (atp-this-word)) (cond ((member* word '(":precision" ":incbegin" ":list" ":sphere" ":occupancy" ":margin") :test 'string=) (forward-sexp 1) (unless (string-match (cdr (assoc word atp-matches-alist)) (atp-this-word)) (setq error-list (append error-list (list (format (cdr (assoc word atp-messages-alist)) (count-lines (point-min) (point)) )))))) ((member* word '(":file" ":output" ":feff" ":gnxas") :test 'string=) (forward-sexp 1) ) (t (setq error-list (append error-list (list (format (cdr (assoc "modifier" atp-messages-alist)) (count-lines (point-min) (point)) word "meta"))))) ) ) (goto-char b) (forward-line 1)) ) ;; corrections line ((string= match "corrections") (let ((b (point))) (while (not (looking-at "[ \t]*>")) (unless (looking-at "[ \t]*>") (forward-sexp 1)) (setq word (atp-this-word)) (cond ((string= word ":prefix") (forward-sexp 1) ) ((string= word ":units") (forward-sexp 1) ) ((string= word ":prettyline") (forward-sexp 1) (unless (string-match (cdr (assoc word atp-matches-alist)) (atp-this-word)) (setq error-list (append error-list (list (format (cdr (assoc word atp-messages-alist)) (count-lines (point-min) (point)) )))))) (t (setq error-list (append error-list (list (format (cdr (assoc "modifier" atp-messages-alist)) (count-lines (point-min) (point)) word "corrections"))))) ) ) (goto-char b) (forward-line 1)) ) ;; titles, id, resource line ((member* match '("titles" "id" "resource" "shift") :test 'string=) (let ((b (point))) (while (not (looking-at "[ \t]*>")) (unless (looking-at "[ \t]*>") (forward-sexp 1)) (setq word (atp-this-word)) (cond ((string= word ":prefix") (forward-sexp 1)) ((and (string= word ":lines") (string= match "titles")) (forward-sexp 1) (unless (string-match (cdr (assoc word atp-matches-alist)) (atp-this-word)) (setq error-list (append error-list (list (format (cdr (assoc word atp-messages-alist)) (count-lines (point-min) (point)) )))))) (t (setq error-list (append error-list (list (format (cdr (assoc "modifier" atp-messages-alist)) (count-lines (point-min) (point)) word match))))) ) ) (goto-char b) (forward-line 1)) ) ;; fuse line ((or (string= match "ease") (string= match "fuse")) (let ((b (point))) (while (not (looking-at "[ \t]*>")) (unless (looking-at "[ \t]*>") (forward-sexp 1)) (setq word (atp-this-word)) (cond ((or (string= word ":file") (string= word ":prefix")) (forward-sexp 1)) (t (setq error-list (append error-list (list (format (cdr (assoc "modifier" atp-messages-alist)) (count-lines (point-min) (point)) word "ease"))))) ) ) (goto-char b) (forward-line 1)) ) ;; potentials line ((string= match "potentials") (let ((b (point))) (while (not (looking-at "[ \t]*>")) (unless (looking-at "[ \t]*>") (forward-sexp 1)) (setq word (atp-this-word)) (cond ((member* word '(":ipots" ":gcd" ":mol" ":display") :test 'string=) (forward-sexp 1) (unless (string-match (cdr (assoc word atp-matches-alist)) (atp-this-word)) (setq error-list (append error-list (list (format (cdr (assoc word atp-messages-alist)) (count-lines (point-min) (point)) )))))) (t (setq error-list (append error-list (list (format (cdr (assoc "modifier" atp-messages-alist)) (count-lines (point-min) (point)) word "potentials"))))) ) ) (goto-char b) (forward-line 1)) (let ((list-line (buffer-substring-no-properties (point) (save-excursion (end-of-line) (point)))) b e m) (while (not (string= list-line "")) (setq b (or (string-match "<" list-line) (1- (length list-line))) e (or (string-match ">" list-line) (length list-line)) m (substring list-line (1+ b) e)) (unless (or (= (1+ b) e) (string-match (cdr (assoc "pot" atp-matches-alist)) m)) (setq error-list (append error-list (list (format (cdr (assoc "pot" atp-messages-alist)) (1+ (count-lines (point-min) (point))) m ))))) (setq list-line (if (= (1+ b) e) "" (substring list-line (1+ e))) ))) (forward-line 1) ) ;; list line ((string= match "list") (let ((b (point))) (while (not (looking-at "[ \t]*>")) (unless (looking-at "[ \t]*>") (forward-sexp 1)) (setq word (atp-this-word)) (cond ((member* word '(":style") :test 'string=) (forward-sexp 1) (unless (string-match (cdr (assoc word atp-matches-alist)) (atp-this-word)) (setq error-list (append error-list (list (format (cdr (assoc word atp-messages-alist)) (count-lines (point-min) (point)) )))))) (t (setq error-list (append error-list (list (format (cdr (assoc "modifier" atp-messages-alist)) (count-lines (point-min) (point)) word "list"))))) ) ) (goto-char b) (forward-line 1)) (let ((list-line (buffer-substring-no-properties (point) (save-excursion (end-of-line) (point)))) b e m) (while (not (string= list-line "")) (setq b (or (string-match "<" list-line) (1- (length list-line))) e (or (string-match ">" list-line) (length list-line)) m (substring list-line (1+ b) e)) (unless (or (= (1+ b) e) (string-match (cdr (assoc "list" atp-matches-alist)) m)) (setq error-list (append error-list (list (format (cdr (assoc "list" atp-messages-alist)) (1+ (count-lines (point-min) (point))) m ))))) (setq list-line (if (= (1+ b) e) "" (substring list-line (1+ e))) ))) (forward-line 1) ) ;; dafs line ((or (string= match "dafs") (string= match "powder")) (forward-line 1) (let ((list-line (buffer-substring-no-properties (point) (save-excursion (end-of-line) (point)))) b e m) (while (not (string= list-line "")) (setq b (or (string-match "<" list-line) (1- (length list-line))) e (or (string-match ">" list-line) (length list-line)) m (substring list-line (1+ b) e)) (unless (or (= (1+ b) e) (string-match (cdr (assoc match atp-matches-alist)) m)) (setq error-list (append error-list (list (format (cdr (assoc match atp-messages-alist)) (1+ (count-lines (point-min) (point))) m ))))) (setq list-line (if (= (1+ b) e) "" (substring list-line (1+ e))) ))) (forward-line 1) ) )))) (if (get-buffer atp-check-buffer-name) (kill-buffer atp-check-buffer-name)) (if error-list (progn (setq outbuf (get-buffer-create atp-check-buffer-name)) (switch-to-buffer-other-window outbuf) (erase-buffer) (insert "line error\n" (make-string 72 ?-) "\n") (while error-list (insert (format "%s" (car error-list)) "\n") (setq error-list (cdr error-list))) (insert "\n\n" (substitute-command-keys "\\[atp-find-next-error]") " scrolls through the errors.\n") (help-mode) (font-lock-mode) (goto-char (point-min)) (setq atp-error-marker (point-marker)) (other-window 1)) (message "No syntax errors found in this atp file.")) )) (defun atp-find-next-error () "Move point to the line containing the next syntax error." (interactive) (if (get-buffer atp-check-buffer-name) (let (line) (save-excursion (set-buffer (get-buffer atp-check-buffer-name)) (goto-char atp-error-marker) (if (re-search-forward "^ *\\([0-9]+\\):" (point-max) "to_end") (setq line (match-string 1) atp-error-marker (point-marker)) )) (if line (progn (goto-char (point-min)) (forward-line (1- (string-to-number line)))) (message "no more errors"))) (message (substitute-command-keys "First do \\[atp-check-file] to check this file.")))) (defun atp-display-tagwords () "Open a buffer displaying all tagwords for atp files. Bound to \\[atp-display-tagwords]" (interactive) (let* (keyword arg-descr (keyword-alist (copy-alist atp-tagwords-alist)) (keyword-buffer-name atp-keywords-buffer-name)) (if (get-buffer keyword-buffer-name) (switch-to-buffer-other-window keyword-buffer-name) (switch-to-buffer-other-window keyword-buffer-name) ;;(erase-buffer) (insert "\tATP Tagwords\n\n") (insert "Tagword\t\tdescription\n" (concat (make-string 75 ?\-) "\n")) (while keyword-alist (setq keyword (caar keyword-alist) arg-descr (nth 1 (cdar keyword-alist))) (insert (format "%-14s %s\n" keyword arg-descr)) (setq keyword-alist (cdr keyword-alist))) (help-mode) (setq truncate-lines t buffer-read-only t) ) (goto-char (point-min)) )) (defvar atp-font-lock-keywords nil) (defvar atp-font-lock-keywords-1 nil) (defvar atp-font-lock-keywords-2 nil) (defvar atp-tab-face 'atp-tab-face) (cond ((and (featurep 'custom) (fboundp 'custom-declare-variable)) (defface atp-tab-face '((((class color)) (:background "beige")) (t (:reverse t))) "Face used to mark tabs." :group 'atp)) (t (copy-face 'highlight 'atp-tab-face) (set-face-background 'atp-tab-face "beige") )) (if (featurep 'font-lock) (setq atp-font-lock-keywords (list ; comments (list ".*$" 0 font-lock-comment-face) (list "") 0 font-lock-reference-face) ; tagwords (list (concat "<\\(" "[abcehiklnprxyz]\\|1bou\\|" "a\\(bslist\\|lpha\\|sqr\\)\\|" "b\\(eta\\|ravais\\|x\\|y\\|z\\)\\|" "c\\(entral\\|lass\\|o\\(lor\\|m\\|rrections\\)\\|tag\\)\\|" "d\\(afs\\|spacing\\)\\|" "e\\(ase\\|dge\\|edge\\|lem\\|m\\(ax\\|in\\)\\|nergy\\|step\\)\\|" "f\\(ile\\|use\\|xc?\\|yc?\\|zc?\\)\\|" "g\\(amma\\|iven\\|n\\(c\\(ell\\|lass\\)\\|id\\)\\|roup\\)\\|" "i\\(d\\|edge\\|nc\\|pot\\|tag\\)\\|" "l\\(ambda\\|ist\\)\\|m\\(eta\\|ult\\)\\|n\\(abs\\|clus\\)\\|" "o\\(cc\\|s\\)\\|po\\(tentials\\|wder\\)\\|" "r\\(e\\(dge\\|flection\\|source\\)\\|max\\|nn\\|ss\\|x\\|y\\|z\\)\\|" "s\\(etting\\|hift\\|pace\\|toi\\)\\|" "t\\(ag\\|h\\|itles\\|th\\)\\|utag\\|valence\\|znum" "\\)\\>") 1 font-lock-function-name-face) ; quoted strings (list "[\"]\\([^\"\n]+\\)[\"]" 0 font-lock-string-face) ; tabs '("\t+" 0 atp-tab-face t) )) (setq atp-font-lock-keywords-1 atp-font-lock-keywords) (setq atp-font-lock-keywords-2 atp-font-lock-keywords)) (defun atp-identify () "Print an identifier message in the echo area." (interactive) (message "atp-mode %s by %s <%s>" atp-version atp-author atp-maintainer-email) (sleep-for 3) (message "Atoms is part of the horae package: %s" atp-atoms-url) ) (defun atp-mode () "Major mode for editing Atoms template (atp) files. This is a pretty simple emacs mode intended for a pretty simple file syntax. Because the atp parsing code in Atoms is fairly rigid and non-forgiving, the major purpose of this mode is to remind the atp author of the spellings and arguments of the various tagwords. A syntax checker is also provided. `atp-load-hook' and `atp-mode-hook' are run when atp.el is loaded and `atp-mode' is started, respectively. Key bindings: \\{atp-mode-map}" (interactive) (kill-all-local-variables) (use-local-map atp-mode-map) (easy-menu-define ; set up gnuplot menu atp-mode-menu atp-mode-map "Menu used in atp-mode" atp-menu) (easy-menu-add atp-mode-menu atp-mode-map) (setq major-mode 'atp-mode mode-name "ATP") (set (make-local-variable 'comment-start) " ") (set (make-local-variable 'comment-end) "") (if (featurep 'comment) (setq comment-mode-alist (append comment-mode-alist '((atp-mode " ")) ))) (set-syntax-table atp-mode-syntax-table) (make-variable-buffer-local 'font-lock-defaults) (setq font-lock-defaults '(atp-font-lock-keywords t t)) (setq atp-tagwords (atp-make-tagwords-list)) (turn-on-font-lock) (message "atp mode %s -- send bugs to %s" atp-version atp-maintainer-email) (run-hooks 'atp-mode-hook)) ;;; That's it! ---------------------------------------------------------------- ;;;--- any final chores before leaving (provide 'atp) (run-hooks 'atp-load-hook) ;;;============================================================================ ;;; ;;; atp.el ends here horae-071~svn536/lib/Xray/atp/template6.atp0000644000175000017500000000135510356312626017534 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a feff6 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * This is an empty template for a feff6 or feff7 input file. Replace * the underscores (_____) with appropriate values and fill in the * POTENTIALS and ATOMS lists. TITLE HOLE _____ _____ * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX _____ NLEG 4 POTENTIALS * ipot Z element ATOMS * x y z ipot horae-071~svn536/lib/Xray/atp/template7.atp0000644000175000017500000000135510356312626017535 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a feff6 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * This is an empty template for a feff6 or feff7 input file. Replace * the underscores (_____) with appropriate values and fill in the * POTENTIALS and ATOMS lists. TITLE HOLE _____ _____ * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 3 RMAX _____ NLEG 4 POTENTIALS * ipot Z element ATOMS * x y z ipot horae-071~svn536/lib/Xray/atp/template8.atp0000644000175000017500000000404410356312626017534 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) 1998-2006 Bruce Ravel This is the atoms template file for a feff8 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * This is an empty template for a feff8 input file. Replace * the underscores (_____) with appropriate values and fill in the * POTENTIALS and ATOMS lists. TITLE _____ EDGE _____ S02 _____ * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF _____ *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS _____ 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: uncomment the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry ATOMS * x y z ipot horae-071~svn536/lib/Xray/atp/pdb.atp0000644000175000017500000000102710356312626016374 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a file of the Protein Data Bank style Homepage: http://cars9.uchicago.edu/~ravel/software/ ATOM 1 1.00 0.00 horae-071~svn536/lib/Xray/atp/feff.atp0000644000175000017500000000316710357773501016550 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a feff6 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * ----------------------------------------------------------------- * The following crystallographic data were used: * * space = * a = b = c = * alpha = beta = gamma = * core = edge = * atoms * ! elem x y z tag occ * * ----------------------------------------------------------------- HOLE 1.0 * edge ( eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX *CRITERIA curved plane *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element ipots are species, tags, and sites ATOMS * this list contains atoms * x y z ipot tag distance for low symmetry groups itag is more annoying than tag END horae-071~svn536/lib/Xray/atp/dafs_ri.atp0000644000175000017500000000206110356312626017235 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a DAFS output file Homepage: http://cars9.uchicago.edu/~ravel/software/ # # Edge: # Reflection: d_spacing = # e0 = # data range: [:] in steps of eV # data points # # Crystal Data: # space = # a = b = c = # alpha = beta = gamma = # atoms # ! elem x y z tag b # # # --------------------------------------------------------------------- # energy real imaginary valid columns are

horae-071~svn536/lib/Xray/atp/gnxas_sym.atp0000644000175000017500000000245410356312626017644 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a GNXAS CRYMOL input file of the SYM style Homepage: http://cars9.uchicago.edu/~ravel/software/ SYM The identifier is the first word of the first title line '' 1 0.0 1.09 ,'','','',,, NNY 1 '*' '*' # maximum distance around each absorber _ , # unique absorbers 0.05 # tolerance for phase shift calculation # edge 1 # norman criterion for MT radii ,0.0 # edge energy, Fermi energy (Rydbergs) 3,-0.15,57,0.05 # exponential energy step, initial energy 5,-1 # HL potentials, calculate gamma_ch 'S',1,40.,20.,'S',' ','S' # graphics options horae-071~svn536/lib/Xray/atp/p1_cartesian.atp0000644000175000017500000000110710356312626020177 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a Cartesian unit cell Homepage: http://cars9.uchicago.edu/~ravel/software/ # There are atoms in this Cartesian unit cell # elem. x y z horae-071~svn536/lib/Xray/atp/dafs.atp0000644000175000017500000000203410356312626016543 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a DAFS output file Homepage: http://cars9.uchicago.edu/~ravel/software/ # # Edge: # Reflection: d_spacing = # e0 = # data range: [:] in steps of eV # data points # # Crystal Data: # space = # a = b = c = # alpha = beta = gamma = # atoms # ! elem x y z tag b # # # --------------------------------------------------------------------- # energy |amp|^2 valid columns are

horae-071~svn536/lib/Xray/atp/test.atp0000644000175000017500000000526310356312626016614 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for testing atoms upon installation. This does not produce useful output, except for testing and development purposes. Homepage: http://cars9.uchicago.edu/~ravel/software/ This file is intended for diagnostic and developmental purposes only. It is probably not a useful file for most Atoms users. operating system = central atom = edge = edge integer = edge energy = number of atoms = R_max = a lattice constant = b lattice constant = c lattice constant = alpha angle = beta angle = gamma angle = canonicalized space group = given space group = crystal class = setting = not a tagword = there should be a newline between the dashes: -- --------------------------------------------------------------- Bravais translation vectors: --------------------------------------------------------------- EASE lines: --------------------------------------------------------------- McMaster corrections: --------------------------------------------------------------- titles: --------------------------------------------------------------- This is the list style used in an atoms file: --------------------------------------------------------------- This is the list style used in a p1 file: --------------------------------------------------------------- This is the list style used in a symmetry file: --------------------------------------------------------------- This is the list style used in an overfull unit cell file: --------------------------------------------------------------- These are the list styles used in feff input files: <1bou> horae-071~svn536/lib/Xray/atp/unit.atp0000644000175000017500000000113710356312626016610 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for an overfilled unit cell Homepage: http://cars9.uchicago.edu/~ravel/software/ # There are atoms in this overfull unit cell # elem. x y z occ. horae-071~svn536/lib/Xray/atp/absorption.atp0000644000175000017500000000170110356312626020006 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for an absorption output file Homepage: http://cars9.uchicago.edu/~ravel/software/ # # # The following absorption calculations were made using # around the edge () eV # # # --------------------------------------------------------------------------- # The following crystallographic data was used: # space = a = b = c = alpha = beta = gamma = core = edge = atoms ! elem x y z tag occ horae-071~svn536/lib/Xray/atp/p1.atp0000644000175000017500000000134310356312626016150 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for an p1.inp file Homepage: http://cars9.uchicago.edu/~ravel/software/ ATOMS, 0 BONDS, 0 CHARGES 0.00 horae-071~svn536/lib/Xray/atp/atoms.atp0000644000175000017500000000122510356312626016752 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for reproducing the atoms input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * edge energy = eV EDGE S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 RPATH EXAFS 20 NLEG 4 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] *SCF 4.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] *XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms *FMS 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 the stoichiometry counts the number of each potential in the unit cell, but does NOT divide out the greatest common denominator POTENTIALS * ipot Z element l_scmt l_fms stoichiometry styles are species, tags, and sites ATOMS * this list contains atoms * x y z ipot tag distance END horae-071~svn536/lib/Xray/atp/geom.atp0000644000175000017500000000106210356312626016555 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a geom.dat file Homepage: http://cars9.uchicago.edu/~ravel/software/ ----------------------------------------------------------------------- <1bou> horae-071~svn536/lib/Xray/atp/formulas.atp0000644000175000017500000000324710356312626017465 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) 1998-2006 Bruce Ravel This is the atoms template file for a file of site formulas Homepage: http://cars9.uchicago.edu/~ravel/software/ %% This file demonstrates the site formula feature of Atoms. It is my %% intention someday to use these to hook together Atoms and IFeffit, %% by auto-generating useful IFeffit scripts (or portions thereof). %% Take this file with a grain of salt -- there may still be bugs in %% the formula code. In particular, it seems only to work for %% orthogonal groups and it will give misleading results for alternate %% settings of orthorhombic and tetragonal groups. For non-orthogonal %% space groups, the formulas are only useful if the metric tensor is %% computed also. %% Cell parameters (): set a0 = set b0 = set c0 = set alpha0 = set beta0 = set gamma0 = %% Central atom formulas: set Xc = set Yc = set Zc = %% the shift vector might be relevant: %% Unique site coordinates: set x_ = set y_ = set z_ = %% ------------------------------------------------------------------------- %% ATOMS * this list contains atoms %% x y z distance # formulas (x,y,z)... % horae-071~svn536/lib/Xray/atp/symmetry.atp0000644000175000017500000000117110356312626017520 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a space group symmetry file. Homepage: http://cars9.uchicago.edu/~ravel/software/ The symmetry table for space group "" (). The Bravais translation vectors: There are symmetry related positions. x_position y_position z_position ------------------------------------------------- horae-071~svn536/lib/Xray/atp/template8_exafs.atp0000644000175000017500000000376710356312626020735 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) 1998-2006 Bruce Ravel This is the atoms template file for a feff8 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * This is an empty template for a feff8 input file. Replace * the underscores (_____) with appropriate values and fill in the * POTENTIALS and ATOMS lists. TITLE _____ EDGE _____ S02 _____ * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 RPATH _____ EXAFS 20 NLEG 4 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] * SCF _____ *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] * XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms * FMS _____ 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry ATOMS * x y z ipot horae-071~svn536/lib/Xray/atp/xyz.atp0000644000175000017500000000071410356312626016463 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for an xyz file of atom coordinates Homepage: http://cars9.uchicago.edu/~ravel/software/ horae-071~svn536/lib/Xray/atp/molecule6.atp0000644000175000017500000000207210356312626017523 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a feff6 input for a molecule Homepage: http://cars9.uchicago.edu/~ravel/software/ HOLE 1.0 * edge ( eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX *CRITERIA curved plane *DEBYE temp debye-temp POTENTIALS * ipot Z element only ':ipots species' is reliable for a molecule ATOMS * this list contains atoms * x y z ipot tag distance don't use itag for a molecule!!! END horae-071~svn536/lib/Xray/ATP.pm0000644000175000017500000012631110356312626015323 0ustar segresegrepackage Xray::ATP; ###################################################################### ## This is the Xray::ATP.pm module. It exports a single function, ## parse_atp, which is the output engine for Atoms. ## ## This program is copyright (c) 1998-2006 Bruce Ravel ## ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ## ###################################################################### ## Time-stamp: <1999/12/03 09:05:33 bruce> ###################################################################### ## Code: =head1 NAME Xray::ATP - Output engine for Atoms =head1 SYNOPSIS use Xray::ATP; ($output, $is_feff) = parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents); See L for a discussion of the arguments to C. =head1 DESCRIPTION This module exports the C function, which is the output engine used by Atoms. It takes an atp file type a cell object, a keywords object, references to two lists, and a reference to a scalar as its input. On return, it fills the scalar with the text string output and returns a two element array. The two elements are the default filename taken from the atp file and a flag indicating whether the output is intended for Feff. This module must be used in conjunction with . It exists as a separate module because about half the length of the Atoms module was the C function and its utilities. It seemed more efficient from a maintenance viewpoint to make two modules. =cut use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT = qw(parse_atp); #@EXPORT_OK = ; $cvs_info = '$Id: ATP.pm,v 1.4 2000/11/21 01:09:32 bruce Exp $ '; $module_version = 1.41; #(split(' ', $cvs_info))[2] || "pre_release"; $VERSION = $module_version; use Carp; use Xray::Atoms qw(rcdirectory absorption mcmaster i_zero self); use Xray::Xtal; use Xray::Absorption; use Chemistry::Elements qw(get_Z); use Text::ParseWords; use constant EV2RYD => 13.605698; use constant PI => 3.14159265358979323844; use constant EPSILON => 0.00001; ## ------------------------------------------------------------------- ## This beast handles the atoms template (atp) files ## the arguments are ## 1. atp type ## 2. reference to a cell ## 3. reference to the keyword data ## 4. reference to a cluster (or the calculation for dafs) ## 5. reference to an array, (not used -- a placeholder) ## 6. reference to a scalar (filled with the output data on return) sub parse_atp { my ($atptype, $cell, $keywords, $r_cluster, $r_neutral, $r_contents) = @_; my %ipots = (); my $ipot_style = "species"; my @overfull = (); my ($central, $xcenter, $ycenter, $zcenter, $is_host) = $cell -> central($keywords->{"core"}); ($is_host) or $keywords->{"dopant_core"} = $central; ## meta variables my %meta_data = ("precision" => "%9.5f", "filetype" => "file", "inc_begin" => 0, "list_type" => "", "is_feff" => 0, "is_gnxas" => 0, "occupancy" => 1, "small_sphere" => 2.2, "output_file" => ""); ## find and fetch the chosen atp file ## search in the user's .atoms directory, then in the system atp directory $meta_data{output_file} = $atptype . ".out"; ($atptype eq "test") and $meta_data{output_file} = $^O . ".dat"; my ($atpbase, $rcdir) = ($atptype.".atp", &rcdirectory); my $atpfile = File::Spec->catfile($rcdir, "atp", $atpbase); (-e $atpfile) or $atpfile = File::Spec->catfile($Xray::Atoms::atp_dir, $atpbase); (-e $atpfile) or do { warn "No such atp file \"$atptype\"\n"; return 0; }; open (ATP, $atpfile) || die "Could not open atp file \"$atptype\"\n"; my @atp = ; # slurp in the atp file close ATP; ## set up piles of useful variables my %edges = ( "no" => 0, "k" => 1, "l1" => 2, "l2" => 3, "l3" => 4, "m1" => 5, "m2" => 6, "m3" => 7, "m4" => 8, "m5" => 9, "n1" => 10, "n2" => 11, "n3" => 12, "n4" => 13, "n5" => 14, "n6" => 15, "n7" => 16, "o1" => 17, "o2" => 18, "o3" => 19, "o4" => 20, "o5" => 21, "o6" => 22, "o7" => 23, "p1" => 24, "p2" => 25, "p3" => 26 ); my %gnxas_class = ( "triclinic" => "T", "cubic" => "C", "hexagonal" => "H", "monoclinic" => "M", "orthorhombic" => "O", "trigonal" => "R", "tetragonal" => "E"); ## simple substitutions my ($aa, $bb, $cc, $aalpha, $bbeta, $ggamma, $space, $given, $setting, $bravais) = $cell -> attributes("A", "B", "C", "Alpha", "Beta", "Gamma", "Space_group", "Given_group", "Setting", "Bravais"); ##@bravais ||= ("none"); ##my @bravais = defined($bravais) ? @$bravais : ("none"); my $r1 = $$r_cluster[1][4] || 0; ($atptype =~ /powder/) and $r1 = 0; my $qvec = $keywords->{"qvec"} || [0, 0, 0]; my $shift_vec = $keywords->{"shift"} || [0, 0, 0]; my $edge_energy = Xray::Absorption -> get_energy($central, $keywords->{"edge"}); my $abslist = join(",", &get_abs_list($cell, $keywords, $central, \%meta_data)); my $gnid = (@{$keywords->{"title"}}) ? (split(" ", $ {$keywords->{"title"}}[0]))[0] : "abc"; $gnid ||= "abc"; # the bizarre case of "title = " my %match_words = ( # central atom tokens "central" => ucfirst($central), "ctag" => $keywords->{"core"}, "fxc" => $keywords->{"cformulas"}->[0], "fyc" => $keywords->{"cformulas"}->[1], "fzc" => $keywords->{"cformulas"}->[2], # edge tokens "edge" => ucfirst($keywords->{"edge"}), "iedge" => $edges{lc($keywords->{"edge"})}, "eedge" => sprintf($meta_data{precision}, $edge_energy), "redge" => sprintf($meta_data{precision}, $edge_energy/EV2RYD), # distance tokens "nclus" => $#{$r_cluster}+1, "rmax" => sprintf($meta_data{precision}, $keywords->{"rmax"}), "rnn" => sprintf($meta_data{precision}, sqrt($r1)), "rss" => sprintf($meta_data{precision}, $meta_data{small_sphere}*sqrt($r1)+0.00001), # unit cell tokens "a" => sprintf($meta_data{precision}, $aa), "b" => sprintf($meta_data{precision}, $bb), "c" => sprintf($meta_data{precision}, $cc), "alpha" => sprintf($meta_data{precision}, $aalpha), "beta" => sprintf($meta_data{precision}, $bbeta), "gamma" => sprintf($meta_data{precision}, $ggamma), "space" => ucfirst($space), "given" => $given, "group" => $$Xray::Xtal::r_space_groups{$space}->{number}, "class" => $cell -> crystal_class(), "bravais" => Xray::Atoms::bravais_string($bravais,$meta_data{is_gnxas}), "setting" => $setting, # non-data tokens "os" => $^O, "n" => $/, # gnxas tokens "gnclass" => $gnxas_class{$cell -> crystal_class()}, "gnid" => $gnid, "nabs" => &get_nabs($cell, $central), "abslist" => $abslist, # dafs tokens "emin" => sprintf($meta_data{precision}, $keywords->{"emin"} || 0), "emax" => sprintf($meta_data{precision}, $keywords->{"emax"} || 0), "estep" => sprintf($meta_data{precision}, $keywords->{"estep"} || 0), "reflection" => "(" . join(" ", map {sprintf "%d", $_} @$qvec) . ")", "dspacing" => sprintf($meta_data{precision}, $cell -> d_spacing(@$qvec)), "thickness" => sprintf($meta_data{precision}, $keywords->{"thickness"} || 0), # powder tokens "energy" => sprintf($meta_data{precision}, $keywords->{"energy"} || 0), "lambda" => sprintf($meta_data{precision}, $keywords->{"lambda"} || 0), ); my @numeric = qw(eedge redge rmax rnn rss a b c alpha beta gamma emin emax estep dspacing); map { $match_words{$_} =~ s/0{2,}$/0/ } @numeric; $match_words{'redge'} =~ s/ //g; $match_words{'gnid'} =~ s/\W//g; while (@atp) { ## the game is to interpret $line and modify it as appropriate then, ## outside the switch, print out the modified $line my $line = shift @atp; (my $trimmed_line = $line) =~ s/^\s+//; # trim leading blanks ATP_SWITCH: { ## ========================== this is an atp ment ($trimmed_line =~ /^\/ /; # this precludes having < or > in the meta data my @words = "ewords('\s+', 0, $line); shift @words; # shift off make(overfull_margin=>$meta_data{margin}); last META; }; ($word eq ":sphere") && do { $meta_data{small_sphere} = shift @words; if (@$r_cluster) { ($match_words{"rss"} = sprintf($meta_data{precision}, $meta_data{small_sphere}* sqrt($$r_cluster[1][4])+0.00001)) =~ s/0{2,}$/0/; }; last META; }; }; }; ## fix up the value for nclus #($list_type eq "feff8") && # ($match_words{"nclus"} = $#{$r_neutral}+1); LIST: { ($meta_data{list_type} eq "symmetry") && do { my $p = $cell -> get_symmetry_table(); $match_words{"nclus"} = $#{$p} + 1; last LIST; }; ($meta_data{list_type} eq "atoms") && do { my $p = $keywords->{'sites'}; $match_words{"nclus"} = $#{$p} + 1; $match_words{abslist} = join(",", &get_abs_list($cell, $keywords, $central, \%meta_data)); last LIST; }; ($meta_data{list_type} eq "unit") && do { my ($contents) = $cell -> attributes("Contents"); $match_words{"nclus"} = $#{$contents} + 1; last LIST; }; ($meta_data{list_type} eq "overfull") && do { @overfull = $cell->overfull($meta_data{margin}); $match_words{"nclus"} = $#overfull + 1; last LIST; }; ($meta_data{list_type} eq "cluster") && do { my $nc = 0; map { my ($h) = $ {$$_[3]} -> attributes("Host"); ($h eq 1) and ++$nc } @$r_cluster; $match_words{"nclus"} = $nc; last LIST; }; }; $line = ""; last ATP_SWITCH; }; ## ========================== id line ($trimmed_line =~ /^\ data_available($central,$keywords->{"edge"})) { $line = ""; last ATP_SWITCH; }; if ($keywords->{"edge"} =~ /^[mnop]/i) { $line = ""; last ATP_SWITCH; }; &ATP_corrections(\$line, $r_contents, $cell, $keywords, \$central); last ATP_SWITCH; }; ## ========================== print title lines ($trimmed_line =~ /^\/$match_words{$1}/go; last ATP_SWITCH; }; }; $$r_contents .= $line; }; return ($meta_data{output_file}, $meta_data{is_feff}); }; ## subroutines for type 4 tokens (block structures) ----------- sub ATP_id { my ($line, $r_contents, $keywords, $meta) = @_; chomp $$line; $$line =~ tr/\<>/ /; # this precludes having < or > in the prefix my @words = "ewords('\s+', 0, $$line); my $prefix = ""; shift @words; # shift off <id while (@words) { my $word = shift @words; next unless $word; ID: { ($word eq ":prefix") && do { $prefix = shift @words; last ID; }; }; }; my $identity = $keywords->{'identity'} || $VERSION; $$r_contents .= $prefix . "This $$meta{filetype} was generated by $identity$/"; $$r_contents .= $prefix . "Atoms written by and copyright (c) Bruce Ravel, 1998-2001$/"; $$line =""; }; sub ATP_ease { my ($line, $r_contents) = @_; chomp $$line; $$line =~ tr/\<>/ /; # this precludes having < or > in the prefix my @words = "ewords('\s+', 0, $$line); my ($filetype, $prefix) = ("feff", ""); shift @words; # shift off <ease or <fuse while (@words) { my $word = shift @words; next unless $word; ID: { ($word eq ":file") && do { $filetype = shift @words; last ID; }; ($word eq ":prefix") && do { $filetype = shift @words; last ID; }; }; }; $prefix ||= ($filetype eq "feff") ? " *!!&& " : "!!&& "; $$line = "$/${prefix}Local Variables:$/"; $$line .= "${prefix}input-program-name: \"$filetype\"$/"; $$line .= "${prefix}End:$/"; }; sub ATP_resource { my ($line, $r_contents) = @_; chomp $$line; $$line =~ tr/\<>/ /; # this precludes having < or > in the prefix my $prefix = ""; my @words = "ewords('\s+', 0, $$line); shift @words; # shift off <reflection while (@words) { my $word = shift @words; next unless $word; ID: { ($word eq ":prefix") && do { $prefix = shift @words; last ID; }; }; }; $$r_contents .= $prefix . Xray::Absorption -> current_resource . $/; $$line = ""; } sub ATP_shift { my ($line, $r_contents, $shift_vec, $meta) = @_; chomp $$line; $$line =~ tr/\<>/ /; # this precludes having < or > in the prefix my $prefix = ""; my @words = "ewords('\s+', 0, $$line); shift @words; # shift off <shift while (@words) { my $word = shift @words; next unless $word; ID: { ($word eq ":prefix") && do { $prefix = shift @words; last ID; }; }; }; if ($$shift_vec[0] or $$shift_vec[1] or $$shift_vec[2]) { $$r_contents .= $prefix . 'shift ' . join(" ", map {sprintf $$meta{precision}, $_} @$shift_vec) . $/; }; $$line = ""; }; sub ATP_gncell { my ($line, $r_contents, $cell, $match_words, $meta) = @_; my $comma = ','; my $this_line .= sprintf($$meta{precision}, $$match_words{'a'}); my $this_class = $cell -> crystal_class(); CLASS_SWITCH: { ($this_class eq "triclinic") && do { $this_line .= join("", $comma, $$match_words{'b'}, $comma, $$match_words{'c'}, $/, $$match_words{'alpha'}, $comma, $$match_words{'beta'}, $comma, $$match_words{'gamma'}); last CLASS_SWITCH; }; ($this_class eq "monoclinic") && do { $this_line .= join("", $comma, $$match_words{'b'}, $comma, $$match_words{'c'}, $/, $$match_words{'beta'}); last CLASS_SWITCH; }; ($this_class eq "orthorhombic") && do { $this_line .= join("", $comma, $$match_words{'b'}, $comma, $$match_words{'c'}); last CLASS_SWITCH; }; (($this_class eq "tetragonal") or ($this_class eq "hexagonal")) && do { $this_line .= join("", $comma, $$match_words{'c'}); last CLASS_SWITCH; }; ($this_class eq "trigonal") && do { $this_line .= join("", $comma,, $$match_words{'c'}, $/, $$match_words{'beta'}); last CLASS_SWITCH; }; }; $this_line .= $/; $this_line =~ s/ //g; $$r_contents .= $this_line; $$line = ""; } sub ATP_corrections { my ($line, $r_contents, $cell, $keywords, $central) = @_; chomp $$line; $$line =~ tr/\<>/ /; # this precludes having < or > in the prefix my @words = "ewords('\s+', 0, $$line); my $prefix = ""; my $write_line = 1; my $units = "cm-1"; shift @words; # shift off <corrections while (@words) { my $word = shift @words; next unless $word; CORR: { ($word eq ":prefix") && do { $prefix = shift @words; last CORR; }; ($word eq ":prettyline") && do { $write_line = shift @words; last CORR; }; ($word eq ":units") && do { $units = shift @words; last CORR; }; }; }; my ($fluorescence) = ($keywords->{"nitrogen"} > 0.001) || ($keywords->{"argon"} > 0.001) || ($keywords->{"krypton"} > 0.001); my $prettyline = sprintf "%s%s$/", $prefix, "-- * " x 13; my ($xsec, $delta, $density) = absorption($cell, $$central, $keywords->{"edge"}); ($write_line) && ($$r_contents .= $prettyline); if ($units eq 'microns') { ## need to deal gracefully with the situation that $xsec or $delta ## are 0, this will cause 0's to be written out my $xx = $xsec || 10e10; my $dd = $delta || 10e10; $$r_contents .= sprintf "%s total mu*x=1: %8.2f microns, unit edge step: %8.2f microns$/", $prefix, 10000/$xx, 10000/$dd; } else { $$r_contents .= sprintf "%s total mu = %8.2f cm^-1, delta_mu = %8.2f cm^-1$/", $prefix, $xsec, $delta; }; $$r_contents .= sprintf "%s specific gravity = %6.3f$/", $prefix, $density; my $sigmm = mcmaster($$central, $keywords->{"edge"}); ($write_line) && ($$r_contents .= $prettyline); $units = "ang^2"; $$r_contents .= sprintf "%s Normalization correction: %8.5f %s$/", $prefix, $sigmm, $units; if ($fluorescence) { my $sigi0 = i_zero($$central, $keywords->{"edge"}, $keywords->{"nitrogen"}, $keywords->{"argon"}, $keywords->{"krypton"}); $$r_contents .= sprintf "%s I0 correction: %8.5f %s$/", $prefix, $sigi0, $units; my ($ampsa, $sigsa) = self($$central, $keywords->{"edge"}, $cell); $$r_contents .= sprintf "%s self absorption correction: %8.5f %s$/", $prefix, $sigsa, $units; $$r_contents .= sprintf "%s amplitude factor: %6.3f$/", $prefix, $ampsa; ($write_line) && ($$r_contents .= $prettyline); $$r_contents .= sprintf "%s net correction: %8.5f %s$/", $prefix, $sigmm + $sigi0 + $sigsa, $units; }; ($write_line) && ($$r_contents .= $prettyline); $$line = ""; } sub ATP_title { my ($line, $r_contents, $keywords) = @_; chomp $$line; $$line =~ tr/\<>/ /; # this precludes having < or > in the prefix my @words = "ewords('\s+', 0, $$line); my ($prefix, $lines) = ("",0); shift @words; # shift off <titles while (@words) { my $word = shift @words; next unless $word; TITLES: { ($word eq ":prefix") && do { $prefix = shift @words; last TITLES; }; ($word eq ":lines") && do { $lines = shift @words; ($lines < 1) and $lines = 1; last TITLES; }; }; }; my $count = 0; foreach my $title (@{$keywords->{"title"}}) { ++$count; ($lines) and ($count > $lines) and last; $$r_contents .= $prefix . $title . $/; }; if ($count == 0) { $$r_contents .= $prefix . "..." . $/; $count = 1; }; if ($count < $lines) { my $n = $lines - $count; $$r_contents .= ($prefix.$/) x $n; }; $$line = ""; }; ## subroutines for type 2 tokens (list structures) ------------ sub ATP_potentials { my ($line, $r_contents, $cell, $keywords, $r_cluster, $atp, $ipot_style, $ipots, $central) = @_; chomp $$line; $$line =~ tr/\<>/ /; my @words = "ewords('\s+', 0, $$line); $$ipot_style = "species"; # species, tags, sites my ($gcd, $is_mol, $display) = (0, 0, 1); shift @words; # shift off <potentials while (@words) { my $word = shift @words; next unless $word; POTS: { ($word eq ":ipots") && do { $$ipot_style = shift @words; last POTS; }; ($word eq ":gcd") && do { $gcd = shift @words; last POTS; }; ($word eq ":mol") && do { $is_mol = shift @words; last POTS; }; ($word eq ":display") && do { $display = shift @words; last POTS; }; }; }; unless (($$ipot_style eq "tags") or ($$ipot_style eq "sites")) { $$ipot_style = "species"; }; ##print "Potentials style is $$ipot_style\n"; ($display) and $$line = shift @$atp; ## central atom information my $thisline = $$line; my %matches = ("ipot" => 0, "stoi" => 0.001, "znum" => sprintf("%2d",&get_Z($central)), "elem" => sprintf("%-10s",ucfirst($central)), "l" => Xray::Absorption -> get_l($central) ); my $matchstring = join("|", keys %matches); $thisline =~ s/(\<($matchstring)>)/$matches{$2}/go; ($display) and $$r_contents .= $thisline; ## and now all the rest ... %$ipots = $cell -> set_ipots($$ipot_style, $is_mol, $keywords->{"core"}); unless ($display) { $$line = ""; last ATP_SWITCH; }; #print join("|",%$ipots), $/; $ipots = fix_ipots($ipots, $r_cluster, $$ipot_style); #print join("|",%$ipots), $/; my @keys = sort {$$ipots{$a} <=> $$ipots{$b}} (keys %$ipots); my %stoi = &get_stoi($cell, \@keys, $$ipot_style, $gcd); foreach my $key (@keys) { my $thisline = $$line; my $elem; my $pot_label; # get the element symbol and the potential if ($$ipot_style eq "species") { # label for the current $elem = $key; # ipot scheme $pot_label = sprintf("%-2s", ucfirst($elem)); } elsif ($$ipot_style eq "tags") { TAG: foreach my $site (@{$cell->{Contents}}) { if ($ {$$site[3]}->{Tag} eq $key) { $elem = $ {$$site[3]}->{Element}; $pot_label = sprintf("%-10s", $key); last TAG; }; }; } elsif ($$ipot_style eq "sites") { ID: foreach my $site (@{$cell->{Contents}}) { if ($ {$$site[3]}->{Id} eq $key) { $elem = $ {$$site[3]}->{Element}; my $tag = $ {$$site[3]}->{Tag}; $pot_label = sprintf("%-10s", $tag); last ID; }; }; }; my ($ip, $zn, $l, $stoi) = ($$ipots{$key}, sprintf("%2d",&get_Z($elem)||0), Xray::Absorption -> get_l($elem), $stoi{$key}); $elem = sprintf("%-2s",ucfirst($elem)); my %matches = ("ipot" => $ip, "znum" => $zn, "elem" => sprintf("%-10s", $pot_label), "l" => $l, "stoi" => $stoi,); my $matchstring = join("|", keys %matches); $thisline =~ s/(\<($matchstring)>)/$matches{$2}/go; $$r_contents .= $thisline; }; $$line = ""; return $ipots; }; ## this ain't pretty... sub ATP_atoms { my ($line, $r_contents, $cell, $keywords, $r_cluster, $r_neutral, $match_words, $atp, $overfull, $ipot_style, $ipots, $meta) = @_; chomp $$line; $$line =~ tr/\<>/ /; my @words = "ewords('\s+', 0, $$line); my $style = "cluster"; # unit, overfull shift @words; # shift off <list while (@words) { my $word = shift @words; next unless $word; ATOMS: { ($word eq ":style") && do { $style = shift @words; last ATOMS; }; ($word eq ":margin") && do { $keywords->{"overfull_margin"} = shift @words; last ATOMS; }; }; }; $$line = shift @$atp; my $inc = $$meta{inc_begin}; my $r_atom_list; my $bigger = ($#{$r_cluster} > $#{$r_neutral}) ? $#{$r_cluster} : $#{$r_neutral}; my @indeces = map {""} (0..$bigger+1); my @bounce = map {1} (0..$bigger+1); LISTTYPE: { ($style eq "cluster") && do { $r_atom_list = $r_cluster; ($$line =~ /\<itag>/) && (@indeces = fetch_indeces($r_cluster)); ($$line =~ /\<1bou>/) && (@bounce = one_bounce($r_cluster)); last LISTTYPE; }; ($style eq "neutral") && do { $r_atom_list = $r_neutral; ($$line =~ /\<itag>/) && (@indeces = fetch_indeces($r_neutral)); $$match_words{"nclus"} = $#{$r_neutral}+1; last LISTTYPE; }; ($style eq "unit") && do { my ($contents) = $cell -> attributes("Contents"); $r_atom_list = \@{$contents}; ($$line =~ /\<itag>/) && (@indeces = count_sites($r_atom_list)); last LISTTYPE; }; ($style eq "atoms") && do { $r_atom_list = $keywords->{'sites'}; last LISTTYPE; }; ($style eq "overfull") && do { # (@$overfull) or @$overfull = $cell->overfull($keywords->{"overfull_margin"}); $r_atom_list = $overfull; last LISTTYPE; }; ## this one's a bit different... ($style eq "symmetry") && do { &symmetry_table($cell, $$line, $r_contents, $$meta{is_gnxas}); $$line = ""; return; #last ATP_SWITCH; }; }; if (($$meta{list_type} eq "dafs") and ($style !~ /atoms|unit|overfull/)) { $$line = shift @$atp; $$line = ""; ## an error message would be good ... #last ATP_SWITCH; return; }; my $atoms_cnt = 0; my %atoms_seen; ATOMS: foreach my $atom (@$r_atom_list) { my $thisline = $$line; my ($el, $tag, $thisipot, $x, $y, $z, $occ, $host); my ($file, $b, $bx, $by, $bz, $color, $valence) = ("", "", "", "", "", ""); my ($fx, $fy, $fz, $utag) = ("", "", "", ""); if ($style eq 'atoms') { ($el, $x, $y, $z, $tag, $occ) = @$atom; # next unless $occ; ++$atoms_cnt; $utag = $tag||ucfirst($el); #) =~ s/\s*$//; if ( $atoms_seen{$utag}++ ) { $utag .= '_' . $atoms_cnt; }; $tag = sprintf("%-10s", $tag); $occ = sprintf($$meta{precision}, $occ); $thisipot = ""; } else { ($el) = $ {$$atom[3]} -> attributes("Element"); $el = lc($el); my $label; # get the correct hash key for the if ($$ipot_style eq "species") { # current ipot scheme $label = $el; } elsif ($$ipot_style eq "tags") { ($label) = $ {$$atom[3]} -> attributes("Tag"); } elsif ($$ipot_style eq "sites") { ($label) = $ {$$atom[3]} -> attributes("Id"); }; ($tag) = $ {$$atom[3]} -> attributes("Tag"); $tag = sprintf("%-10s", $tag); ($utag) = $ {$$atom[3]} -> attributes("Utag"); $utag = sprintf("%-13s", $utag); $thisipot = $inc ? $$ipots{$label} : 0; defined ($thisipot) or $thisipot = '?'; ($thisipot =~ /\d/) or $thisipot = '?'; ($host, $occ) = $ {$$atom[3]} -> attributes("Host", "Occupancy"); unless ($inc) { # check for dopant central atom if ($keywords->{dopant_core} and (not $$meta{occupancy})) { $el = $keywords->{dopant_core}; $tag = sprintf("%-10s", ucfirst($el)); $indeces[0] = sprintf("%-10s", $tag); }; }; ## next unless $ {$$atom[3]} -> attributes("Occupancy"); if ((not $host) and (not $$meta{occupancy})) { ## remove dopants from these lists splice @indeces, $inc, 1; splice @bounce, $inc, 1; next ATOMS; }; ($x, $y, $z) = # make sure coords are never -0.00000 map { $_ = (abs($_) > EPSILON) ? $_ : 0; } ($$atom[0], $$atom[1], $$atom[2]); ($fx, $fy, $fz) = @$atom[8..10]; }; my $znum = &get_Z($el); ## $die = 4 because I presume this warning has already been ## flagged at an earlier point in the execution of the program $x = Xray::Atoms::number($x, 4); #$keywords->{die}); $y = Xray::Atoms::number($y, 4); #$keywords->{die}); $z = Xray::Atoms::number($z, 4); #$keywords->{die}); my $r = sprintf($$meta{precision}, sqrt($x**2 + $y**2 + $z**2)); ($x, $y, $z) = map { sprintf($$meta{precision}, $_); } ($x, $y, $z); ## grab and format the remaining site attributes unless ($style eq 'atoms') { ($style eq 'cluster') and ($fx, $fy, $fz) = map {sprintf "%s", $_} ($fx, $fy, $fz); ($file, $b, $bx, $by, $bz, $color, $valence) = $ {$$atom[3]} -> attributes("File", "B", "Bx", "By", "Bz", "Color", "Valence"); ($b, $bx, $by, $bz) = map { sprintf($$meta{precision}, $_); } ($b, $bx, $by, $bz); }; ## it is possible for an overfilled list to be longer than a ## cluster, so... defined $indeces[$inc] or $indeces[$inc] = ""; defined $bounce[$inc] or $bounce[$inc] = 1; my %matches = ("x" => $x, "y" => $y, "z" => $z, "r" => $r, "fx" => $fx, "fy" => $fy, "fz" => $fz, "occ" => $occ, "ipot" => $thisipot, "znum" => $znum, "tag" => $tag, "utag" => $utag, "elem" => sprintf("%-2s", ucfirst($el)), "itag" => sprintf("%-13s", $indeces[$inc]), "1bou" => $bounce[$inc], "inc" => sprintf("%4d", $inc), "file" => $file, "b" => $b, "bx" => $bx, "by" => $by, "bz" => $bz, "color" => $color, "valence" => $valence, "n" => $/); ($$meta{is_gnxas}) and $matches{elem} = sprintf("%2s",ucfirst($el)); my $matchstring = join("|", keys %matches); $thisline =~ s/\<($matchstring)>/$matches{$1}/g; $$r_contents .= $thisline; ++$inc; }; $$line = ""; }; sub ATP_dafs { my ($line, $r_contents, $r_cluster, $atp, $meta) = @_; chomp $$line; my $inc = $$meta{inc_begin}; $$line = shift @$atp; foreach my $point (@$r_cluster) { # data stored in $r_cluster my $thisline = $$line; my ($e, $r, $i, $la) = # make sure coords are never -0.00000 ($$point[0], $$point[1], $$point[2], $$point[3]); my $asqr = $r**2 + $i**2; my $a = sqrt($asqr); my $p = atan2($i, $r); $e = sprintf("%10.3f", $e); ($r, $i, $a, $asqr, $p, $la) = map { sprintf($$meta{precision}, $_) } ($r, $i, $a, $asqr, $p, $la); my %matches = ("e" => $e, "a" => $a, "asqr" => $asqr, "r" => $r, "i" => $i, "la" => $la, "p" => $p, "n" => $/, "inc" => sprintf("%5d", $inc++) ); my $matchstring = join("|", keys %matches); $thisline =~ s/\<($matchstring)>/$matches{$1}/go; $$r_contents .= $thisline; }; $$line = ""; }; sub ATP_powder { my ($line, $cell, $r_contents, $r_cluster, $atp, $meta) = @_; chomp $$line; my $inc = $$meta{inc_begin}; my $biggest = 0; $$line = shift @$atp; ## fetch the normalization constant foreach my $point (@$r_cluster) { # data stored in $r_cluster my ($tth, $h, $k, $l, $r, $i, $m) = @$point; my $p = $cell -> multiplicity($h, $k, $l); my $amp = ($r**2 + $i**2) * $p; my $th = PI*$tth/360; $amp *= (1 + cos(2*$th)**2) / (sin($th)**2 * cos($th)); $amp *= exp(-2*$m); ($amp > $biggest) and $biggest = $amp; }; foreach my $point (@$r_cluster) { # data stored in $r_cluster my $thisline = $$line; my ($tth, $h, $k, $l, $r, $i, $m) = @$point; my $p = $cell -> multiplicity($h, $k, $l); my $a = ($r**2 + $i**2); my $amp = $a * $p; my $th = PI*$tth/360; my $lp = (1 + cos(2*$th)**2) / (sin($th)**2 * cos($th)); $amp *= $lp*exp(-2*$m); $amp *= 100/$biggest; my $ph = atan2($i, $r); $th = $tth/2; ($r, $i, $a, $amp, $ph, $tth, $th, $lp) = map { sprintf($$meta{precision}, $_) } ($r, $i, $a, $amp, $ph, $tth, $th, $lp); my %matches = ("tth" => $tth, "th" => $th,, "a" => $a, "asqr" => $amp, "amp" => $amp, "r" => $r, "i" => $i, "p" => $ph, "lp" => $lp, "m" => $m, "h" => sprintf("%2d", $h), "k" => sprintf("%2d", $k), "l" => sprintf("%2d", $l), "n" => $/, "mult" => sprintf("%2d", $p), "inc" => sprintf("%5d", $inc++) ); my $matchstring = join("|", keys %matches); $thisline =~ s/\<($matchstring)>/$matches{$1}/go; $$r_contents .= $thisline; }; $$line = ""; }; ## utility subroutines ---------------------------------------------- ## return a count of the number of unique sites populated sub get_nabs { my ($cell, $central) = @_; my ($sites) = $cell -> attributes("Contents"); return 0 unless ($sites); my $count = 0; my %seen; foreach my $site (@{$sites}) { my ($elem) = $ {$$site[3]} -> attributes("Element"); my ($id) = $ {$$site[3]} -> attributes("Id"); unless ( $seen{$id}++ ) { (lc($central) eq lc($elem)) and ++$count; }; }; return $count; }; ## return a list of the indeces of the atoms in the cell contents list ## which are of the same species as the central atom but which are ## different unique sites (as needed for GNXAS CRYMOL file) sub get_abs_list { my ($cell, $keywords, $central, $meta) = @_; my ($sites) = $cell -> attributes("Contents"); my $is_atoms = ($$meta{list_type} eq "atoms"); ($is_atoms) and $sites = $keywords->{'sites'}; my $count = 0; my @list = (); return @list unless ($sites); my %seen; foreach my $site (@{$sites}) { ++$count; if ($is_atoms) { # must be a gnxas SYM file my $elem = $site -> [0]; (lc($central) eq lc($elem)) and push @list, $count; } else { # must be a gnxas CRY file my ($elem) = $ {$$site[3]} -> attributes("Element"); my ($id) = $ {$$site[3]} -> attributes("Id"); unless ( $seen{$id}++ ) { (lc($central) eq lc($elem)) and push @list, $count; }; }; }; return @list; }; ## this is a bit repetitive, but I might want to change it later sub get_stoi { my ($cell, $keys, $type, $gcd) = @_; my @count = (); my ($sites) = $cell -> attributes("Contents"); my $smallest = 1000000; foreach my $key (@$keys) { my $count = 0; STYLES: { ($type eq "species") && do { foreach my $site (@{$sites}) { my ($tag) = $ {$$site[3]} -> attributes("Element"); (lc($key) eq lc($tag)) and ++$count; }; last STYLES; }; ($type eq "tags") && do { foreach my $site (@{$sites}) { my ($tag) = $ {$$site[3]} -> attributes("Tag"); ($key eq $tag) and ++$count; }; last STYLES; }; ($type eq "sites") && do { foreach my $site (@{$sites}) { my ($tag) = $ {$$site[3]} -> attributes("Id"); ($key == $tag) and ++$count; }; last STYLES; }; }; push @count, $key, $count; $smallest = ($count < $smallest) ? $count : $smallest; }; if ($gcd) { # gcd flag is set so... GCD: foreach my $i (reverse (1 .. $smallest)) { # step backwards from my $not_ok = 0; # smallest stoi value foreach my $s (0 .. $#{$keys}) { # a denom. has mod 0 for $not_ok ||= ($count[2*$s+1] % $i); # each value of stoi. }; unless ($not_ok) { foreach my $s (0 .. $#{$keys}) { $count[2*$s+1] /= $i; }; last GCD; }; }; }; return @count; # return stoi hash }; sub fix_ipots { my ($ipots, $r_cluster, $ipot_style) = @_; my @keys = sort {$$ipots{$a} <=> $$ipots{$b}} (keys %$ipots); my @found = (); my $index = -1; foreach my $k (@keys) { ++$index; $found[$index] = 0; ## search through the cluster of atoms looking for at least one ## example of each unique potential. ATOMS: foreach my $atom (@$r_cluster) { my ($el, $tag, $id) = ($ {$$atom[3]} -> attributes("Element"), $ {$$atom[3]} -> attributes("Tag"), $ {$$atom[3]} -> attributes("Id")); #print join("~", $el, $tag, $id), $/; if ($ipot_style eq "species") { ++$found[$index], last ATOMS if (lc($k) eq lc($el)); } elsif ($ipot_style eq "tags") { ++$found[$index], last ATOMS if (lc($k) eq lc($tag)); } elsif ($ipot_style eq "sites") { ++$found[$index], last ATOMS if (lc($k) eq lc($id)); }; }; }; ## weed out each ipot that is not represented in the cluster foreach my $i (reverse(0..$#found)) { splice(@keys, $i, 1) unless $found[$i]; }; ## renumber the ipots with the missing one weeded out my %fixed = (); foreach my $i (0..$#keys) { $fixed{$keys[$i]} = $i+1; }; return \%fixed; }; sub symmetry_table { my ($cell, $line, $r_contents, $is_gnxas) = @_; my ($group, $given, $setting) = $cell->attributes("Space_group", "Given_group", "Setting"); #-------------------------- handle different settings as needed my $positions = "positions"; my $do_ortho = ($cell -> crystal_class() eq "orthorhombic" ) && ($setting); my $do_tetr = ($cell -> crystal_class() eq "tetragonal" ) && ($setting); ($cell -> crystal_class() eq "monoclinic") && do { $positions = $setting; # bravais vector for the //given// symbol ##@bravais = Xray::Xtal::Cell::bravais($given, 0); }; (($group =~ /^r/i) && ($setting eq "rhombohedral")) && ($positions = "rhombohedral"); ($positions) || do { my $this = (caller(0))[3]; die "Invalid positions specifier in " . $this . "(Bruce's error)"; return; }; my $list = $cell -> get_symmetry_table(); my ($xx, $yy, $zz, $rx, $ry, $rz); my $inc = 1; foreach my $position (@{$list}) { my $thisline = $line; ($xx = $$position[0]) =~ s/\$//g; ($xx =~ /^-/) || ($xx = " ".$xx); ($yy = $$position[1]) =~ s/\$//g; ($yy =~ /^-/) || ($yy = " ".$yy); ($zz = $$position[2]) =~ s/\$//g; ($zz =~ /^-/) || ($zz = " ".$zz); ($rx, $ry, $rz) = (0, 0, 0); if ($is_gnxas) { # could this be more annoying? my ($gx, $gy, $gz); $gx = ($xx =~ /([- ]x)/ ) ? $1 : " "; $gx .= ($xx =~ /([-+ ]y)/) ? $1 : " "; $gx .= ($xx =~ /([-+ ]z)/) ? $1 : " "; $gy = ($yy =~ /([- ]x)/ ) ? $1 : " "; $gy .= ($yy =~ /([-+ ]y)/) ? $1 : " "; $gy .= ($yy =~ /([-+ ]z)/) ? $1 : " "; $gz = ($zz =~ /([- ]x)/ ) ? $1 : " "; $gz .= ($zz =~ /([-+ ]y)/) ? $1 : " "; $gz .= ($zz =~ /([-+ ]z)/) ? $1 : " "; map { $_ =~ s/\+/ /g } ($gx, $gy, $gz); ($xx, $yy, $zz) = ($gx, $gy, $gz); $rx = ($xx =~ /x([-+]\d\/\d)/) ? eval($1) : 0; $ry = ($yy =~ /y([-+]\d\/\d)/) ? eval($1) : 0; $rz = ($zz =~ /z([-+]\d\/\d)/) ? eval($1) : 0; }; my %matches = ("x" => $xx, "y" => $yy, "z" => $zz, "rx" => $rx, "ry" => $ry, "rz" => $rz, "inc" => sprintf("%4d", $inc++)); my $matchstring = join("|", keys %matches); $thisline =~ s/\<($matchstring)>/$matches{$1}/go; $$r_contents .= $thisline; }; }; ## this is a scheme for numbering shells and subshells to provide a ## visual cue for which atoms in a cluster are symmetry related about ## the central atom sub fetch_indeces { my $r_cluster = $_[0]; my @list = $ {$$r_cluster[0][3]} -> attributes("Tag"); my %seen = (); my %count = (); my %shell = (); my $this = ""; ## should this be user configurable? atp configurable? my ($open, $close) = ("_", ""); # ("/", "/"); # ("<", ">"); ("_", ""); foreach my $i (1..$#{$r_cluster}) { my ($x, $y, $z) = ($$r_cluster[$i][0], $$r_cluster[$i][1], $$r_cluster[$i][2]); my $r = ($x**2 + $y**2 + $z**2); #next if ($r < EPSILON); $r = sprintf("%8.4f", $r); my ($tag) = $ {$$r_cluster[$i][3]} -> attributes("Tag"); $tag =~ s/\s+$//; $this = $tag.$r; exists($seen{$this}) or ++$count{$tag}; ++$seen{$this}; push @list, join("", $tag, $open, $count{$tag}, $close ); }; return @list; }; ## this provides a list of itags suitable for distinguishing sites in ## a P1 file sub count_sites { my $r_cluster = $_[0]; my @list; my %seen = (); foreach my $i (0..$#{$r_cluster}) { my ($tag) = $ {$$r_cluster[$i][3]} -> attributes("Tag"); ++$seen{$tag}; push @list, $tag."_".$seen{$tag}; }; return @list; }; #### THIS IS BROKEN IN ALPHA21 (and earlier) ## this computes the one bounce flags needed for a feff6 geom.dat file ## this has to be a two pass filter ## this does not work in some situations ... for example perfect hcp. sub one_bounce { my $r_cluster = $_[0]; my @list = (1); my @descri = (""); my %seen = (); foreach my $i (1..$#{$r_cluster}) { my ($x, $y, $z) = map { int(1000*$_) } (abs($$r_cluster[$i][0]), abs($$r_cluster[$i][1]), abs($$r_cluster[$i][2])); ($x, $y, $z) = sort($x, $y, $z); my ($tag) = $ {$$r_cluster[$i][3]} -> attributes("Tag"); push @descri, sprintf("%s%s%s%-10s", $x, $y, $z, $tag); }; foreach my $i (1..$#{$r_cluster}) { unless ($seen{$descri[$i]}++) { my @count = grep /$descri[$i]/, @descri; push @list, $#count+1; } else { push @list, 0; }; }; return @list; }; 1; __END__ =head1 MORE INFORMATION There is more information available in the Atoms document. There you will find complete descriptions of atp files, calculations using the Xray::Absorption package, keywords in atoms input files and lots of other topics. =head1 AUTHOR Bruce Ravel <ravel@phys.washington.edu> Atoms URL: http://feff.phys.washington.edu/~ravel/software/atoms/ =cut �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/xtal.dat������������������������������������������������������������������0000644�0001750�0001750�00000013304�10750151317�015774� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������not_valid| is not a valid space group symbol.| is not a valid space group symbol.| is not a valid space group symbol.| ist kein gültiges Raumgruppensymbol. these_sites| These sites:| These sites:| These sites:| Diese Kristllgitterplätze: trigonal| trigonal| trigonal| trigonal| trigonal triclinic| triclinic| triclinic| triclinic| triklin cubic_desc| Cubic cells have equal axes and all angles = 90.| Cubic cells have equal axes and all angles = 90.| Cubic cells have equal axes and all angles = 90.| kubische Aufstellungen haben gleiche Achsen und alle Winkel betragen 90°. cubic| cubic| cubic| cubic| kubisch tainted_sgdb| Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography$/database has been corrupted and should be reinstalled.| Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography$/database has been corrupted and should be reinstalled.| Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography$/database has been corrupted and should be reinstalled.| Atoms hat ungültige kristallographische Daten für diese Raumgruppe gefunden. Dies ist ein Notfall!!! Die Datenbank scheint zerstört zu sein und muss neu installiert werden. site_occ| Site occupancies must be between 0 and 1| Site occupancies must be between 0 and 1| Site occupancies must be between 0 and 1| Besetzungszahlen müssen zwischen 0 und 1 liegen. monoclinic_desc| Monoclinic cells have all unequal axes and one non-right angle.| Monoclinic cells have all unequal axes and one non-right angle.| Monoclinic cells have all unequal axes and one non-right angle.| Monokline Aufstellungen haben drei unterschiedlichen Gitterkonstanten und nur einen nichtrechten Winkel. error| ERROR!| ERROR!| ERROR!| ERROR! monoclinic| monoclinic| monoclinic| monoclinic| monoklin occupied| generate one or more common positions and their occupancies sum to more than 1. | generate one or more common positions and their occupancies sum to more than 1. | generate one or more common positions and their occupancies sum to more than 1. | Eine oder mehrere kristallographische Lagen sind mehr als voll besetzt. orthorhombic_desc| Orthorhombic cells have unequal axes and all angles = 90.| Orthorhombic cells have unequal axes and all angles = 90.| Orthorhombic cells have unequal axes and all angles = 90.| Orthorombische Zellaufstellungen habe ungleiche Gitterkonstanten und alle Winkel betragen 90°. tetragonal_desc| Tetragonal cells have x=y<>z and all angles = 90.| Tetragonal cells have x=y<>z and all angles = 90.| Tetragonal cells have x=y<>z and all angles = 90.| Tetragonale Zellausfstellungen haben x=y<>z und alle Winkel betragen 90°. orthorhombic| orthorhombic| orthorhombic| orthorhombic| orthorhombisch fatal_error| Fatal error(s) in cell parameters.| Fatal error(s) in cell parameters.| Fatal error(s) in cell parameters.| Fatale(r) Fehler in Zellparametern. tetragonal| tetragonal| tetragonal| tetragonal| tetragonal caution| caution| caution| caution| Achtung ! positive| must be positive| must be positive| must be positive| muss positive sein warn_shift| appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:| appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:| appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:| Fuer diese Raumgruppe gibt es in den International Tables mehrere Aufstellungen mit unterschiedlichem Ursprung. Wenn die Atomliste nicht richtig ist sollten Sie folgende(n) Shiftvektor(en) ausprobieren: hexagonal_desc| Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Hexagonale Zellaufstellungen haben x=y<>z, alpha=beta=90° und gamma=120°. warning| warning| warning| warning| Warnung! rhonbohedral_desc| Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.| Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.| Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.| Rhombohedrische Zellaufstellungen haben x=y=z and alpha=beta=gamma<>90°. hexagonal| hexagonal| hexagonal| hexagonal| hexagonal monoclinic_unknown| Unknown setting for a monoclinic cell.| Unknown setting for a monoclinic cell.| Unknown setting for a monoclinic cell.| Unbekannte Aufstellung für eine monokline Zellaufstellung. cell_check| The axis lengths and angles specified are not appropriate for the given space group.| The axis lengths and angles specified are not appropriate for the given space group.| The axis lengths and angles specified are not appropriate for the given space group.| Die Gitterkonstanten und (oder) Winkel sind für diese Raumgruppe nicht geeignet. not_a_group| You have specified an unknown space group symbol.| You have specified an unknown space group symbol.| You have specified an unknown space group symbol.| Sie haben ein unbekanntes Raumgruppensymbol verwendet. trigonal_desc| Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.| Trigonale Zellaufstellungen haben x=y<>z, alpha=beta=90° and gamma=120°. triclinic_desc| Triclinic cells have all unequal axes and angles.| Triclinic cells have all unequal axes and angles.| Triclinic cells have all unequal axes and angles.| Trikline Zellaufstellungen haben unterschiedliche Gitterkonstanten und Winkel. ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/Xtal.pm�������������������������������������������������������������������0000755�0001750�0001750�00000225617�11327404450�015617� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#! /usr/bin/perl -w ###################################################################### ## This module is copyright (c) 1998-2004, 2008, 2010 Bruce Ravel ## <ravel@phys.washington.edu> ## http://feff.phys.washington.edu/~ravel/software/Xray/ ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ## ###################################################################### ## ## This is the Xray::Xtal.pm module. It contains the Xtal, Cell, and ## Site packages which are used to define objects for a unit cell and ## a unique site in a crystallography problem. See the pod for usage ## details or the program Atoms for an implementation. ## ###################################################################### ## Time-stamp: <1999-07-19 19:06:19 bruce> ###################################################################### ## Code: package Xray::Xtal; =head1 NAME Xray::Xtal - A Perl extension for crystallography data classes =head1 SYNOPSIS use Xray::Xtal; my $cell = Xray::Xtal::Cell -> new(); $cell -> make( Space_group=>"f m -3 m", A=>3.961, ); my @sites; $sites[0] = Xray::Xtal::Site -> new(); $sites[0] -> make( X=>0.0, Y=>0.0, Z=>0.0, Element=>"Cu" ); $cell -> populate(\@sites); $cell -> verify_cell(); The preceding lines define a unit cell for FCC copper. =head1 DESCRIPTION Xray::Xtal is a module defining packages for unit cell and crystallographic site objects useful in a crystallography problem. As suggested in the synopsis, these objects are closely related to one another. In fact, the method of translating a unique site to a set of symmetry-related sites requires a Cell object as an argument. Similarly, the method of populating a unit cell requires a list of Site objects as its argument. Consequently it is very unusual to use one of these classes and not the other. In its current form, Xtal.pm is intended to solve simple crystallography problems of the sort commonly encountered by the X-ray absorption spectroscopist. Given a description of a crystal in terms of a space group symbol, axis lengths and angles, and the fractional coordinates of the unique crystallographic sites, F<Xtal.pm> is used to describe the entire contents of the unit cell either in fractional or Cartesian coordinates. To this end, two packages are included in Xtal.pm which define two data classes. One is a Cell and the other is a Site. Alone, F<Xtal.pm> provides only these data classes. This, however, is the basis of several useful applications. The initial use of this module is to create lists of atomic coordinates of the sort needed for ball-and-stick figures or real-sapce multiple scattering calculations (which is the reason F<Xtal.pm> was created). F<Xtal.pm> can also be useful, for example, for powder diffraction or anomalous scattering simulations. F<Xtal.pm> obtains its crystallography data from a database which comes with the distribution. The space groups database is stored to disk using the C<Storable> module with portable binary ordering. This choice allows both speed and networked applicability. The following CPAN modules may not be part of a normal perl installation, but are needed by F<Xtal.pm>: Storable, File::Spec, Chemistry::Elements =head1 THE CELL AND SITE PACKAGES. =cut ; ## use Safe; ## Storable: use Storable; ##end Storable: ##MLDBM: ## use MLDBM qw(DB_File Storable); ## use Fcntl; ##end MLDBM: use File::Spec; use Ifeffit::FindFile; my $data_dir = Xray::Xtal::identify_self(); my $dbfile = ($Ifeffit::FindFile::is_windows) ? Ifeffit::FindFile->find("atoms", "space_group_db") : File::Spec->catfile($data_dir, "space_groups.db"); ##Storable: use vars qw($r_space_groups); $r_space_groups = retrieve($dbfile); ##end Storable: ##MLDBM: ## tie my %space_groups, 'MLDBM', $dbfile, O_RDONLY or die $!; ## my $r_space_groups = \%space_groups; ##end MLDBM: ###################################################################### use strict; use Carp; use vars qw($VERSION $cvs_info $cvs_version $sg_version @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); ## @EXPORT_OK = qw(); $cvs_info = '$Id: Xtal.pm,v 1.30 2001/09/21 18:17:11 bruce Exp $ '; $cvs_version = (split(' ', $cvs_info))[2]; $VERSION = 0.31; $sg_version = $$Xray::Xtal::r_space_groups{'version'}; use vars qw($run_level $xtal_warnings $xtal_fatals); $run_level = 0; # 0 = command line (warn is ok) # 1 = Tk (always die, never warn) # 2 = CGI (no error channel, use storage bins) # 3 = testing (no error channel, use storage bins, fragile) ## these are bins for storing warning and error messages. they are ## used in situations where STDERR is not convenient, such as CGI. ## they are cleared each time a new cell item is created. $xtal_warnings = ""; $xtal_fatals = ""; ## method for getting attributes of a Site or Cell object ## this is the sole method in the Xray::Xtal class and is ## inherited by both the Site and Cell classes. ## input: a list of attributes ## output: a list of attribute values in the order specified on input. ## an unknown attribute returns undef. sub attributes { my $self = shift; my @ret = (); foreach my $att (@_) { if (exists($self->{ucfirst($att)})) { push @ret, $self->{ucfirst($att)} ; } else { push @ret, undef; }; }; return @ret; }; ## return the path to this file, this seems to be a pretty bomber way ## of doing that sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; ## does the right thing for different run levels sub trap_error { my ($message, $just_warn) = @_; if ($run_level == 0) { # command line if ($just_warn) { warn $message, $/; return; } else { die $message, $/; }; } elsif ($run_level == 1) { # Tk $::top -> messageBox(-icon => 'error', -message => $message, -title => 'Atoms: Error', -type => 'OK'); return; } elsif ($run_level == 2) { # CGI if ($just_warn) { $xtal_warnings .= $message . $/; } else { $xtal_fatals .= $message . $/; }; } elsif ($run_level == 3) { # testing if ($just_warn) { $xtal_warnings .= $message . $/; } else { $xtal_fatals .= $message . $/; }; } else { croak "Programmer error. Invalid run level. 0=>cli, 1=>tk, 2=>cgi, 3=>test" }; }; ## Internationalization: use vars qw($languages $strings); my $libdir = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? Ifeffit::FindFile->find("atoms", "xray_lib") : File::Spec->catfile($data_dir, "lib"); my $languagerc = File::Spec->catfile($libdir, 'languages'); sub set_language { ##eval "do '$languagerc'" or warn "Language rc file not found. Using English.$/"; my $xtal_language; if (not $languages) { $xtal_language = File::Spec->catfile($libdir, "xtalrc.en"); } else { $xtal_language = "xtalrc." . $$languages{lc($_[0])}; $xtal_language = File::Spec->catfile($libdir, $xtal_language); unless (-e $xtal_language) { $xtal_language = File::Spec->catfile($libdir, "xtalrc.en"); }; }; eval "do '$xtal_language'"; # read strings }; &set_language("english"); 1; ###################################################################### package Xray::Xtal::Cell; use constant EPSILON => 0.00001; use constant PI => 4*atan2(1,1); use strict; use vars qw(@ISA @EXPORT @EXPORT_OK); require Exporter; require Xray::Xtal; @ISA = qw(Exporter AutoLoader Xray::Xtal); ## @EXPORT_OK = qw(); use Carp; # constructor for a new unit cell + initializations sub new { my $classname = shift; my $self = {}; $self->{Space_group} = ""; # supplied & calculated $self->{Given_group} = ""; # calculated $self->{A} = 0; # supplied $self->{B} = 0; # supplied | calculated $self->{C} = 0; # supplied | calculated $self->{Alpha} = 90; # supplied | calculated $self->{Beta} = 90; # supplied | calculated $self->{Gamma} = 90; # supplied | calculated $self->{Angle} = ""; # calculated $self->{Setting} = 0; # calculated $self->{Contents} = 0; # calculated $self->{Bravais} = (); # calculated $self->{Volume} = 1; # calculated $self->{Txx} = 0; # calculated $self->{Tyx} = 0; # calculated $self->{Tyz} = 0; # calculated $self->{Tzx} = 0; # calculated $self->{Tzz} = 0; # calculated $self->{Occupancy} = 1; # supplied bless($self, $classname); $Xray::Xtal::xtal_warnings = ""; $Xray::Xtal::xtal_fatals = ""; return $self; }; =head2 The Cell object A unit cell is constructed by C<new();> and the attributes of the unit cell are set using the C<make> method. An example of the use of C<make> to set the a lattice constant: $cell -> new() -> make( A=4.0 ); The attributes of the Cell object are stored internally as capitalized words i.e. words that begin with an upper case letter and have lower case for the remaining letters, however the user is free to mix case in any convenient manner. The Cell attributes that can be set using C<make> are: =over 4 =item B<A> The a lattice constant. =item B<B> The b lattice constant. =item B<C> The c lattice constant. =item B<Alpha> The angle between the b and c lattice constants. =item B<Beta> The angle between the a and c lattice constants. =item B<Gamma> The angle between the a and b lattice constants. =item B<Angle> This takes the value of the most recently set angle. This is only needed for the peculiar situation of a monoclinic space group with all three angles equal to 90. The function determine monoclinic will not be able to resolve the setting in that situation without a little help. The idea is that the user has to specify at least one angle in order to unambiguously determine the setting. =item B<Space_group> A string specifying the space group of the cell. The supplied value is stored in the C<Given_group> attribute and this is filled with the canonical symbol. =back The bare minimum required to define is a cell is the a lattice constant and the space group symbol. All other attributes have sensible defaults or are calculated quantities. Of course, any space group of lower than cubic symmetry will require that other axes and/or angles be specified. There are several other Cell attributes. Except for the Contents attribute, these are updated every time the C<make> method is called. These include: =over 4 =item B<Given_group> The space group symbol used as the argument for the C<Space_group> attribute when the C<make> method is called. =item B<Setting> The setting of a low symmetry space group. See below for a discussion of low symmetry space groups. =item B<Contents> This is an anonymous list of anonymous lists specifying the contents of the fully decoded unit cell. This attribute is set by caling the C<populate> method. Each list element is itself a list containing the x, y, and z fractional coordinates of the site and a reference to the Site obect which generated that site. To examine the contents of the cell, do something like this: my ($contents) = $cell -> attributes("Contents"); foreach my $pos (@{$contents}) { printf "x=%8.5f, y=%8.5f, z=%8.5f$/", $$pos[0], $$pos[1], $$pos[2] }; =item B<Volume> The volume of the unit cell computed from the axes and angles. =item B<Txx> The x-x element of the metric tensor computed from the axes and angles. This is used to translate from fractional to cartesian coordinates. =item B<Tyx> The y-x element of the metric tensor computed from the axes and angles. =item B<Tyz> The y-z element of the metric tensor computed from the axes and angles. =item B<Tzx> The z-x element of the metric tensor computed from the axes and angles. =item B<Tzz> The z-z element of the metric tensor computed from the axes and angles. =item other metric tensor elements The yy element of the metric tensor is unity and the other three are zero. =back C<Xray::Xtal::Cell> will only allow you to directly modify the lattice constants and angles and the space group using the make method. While it is common for object definitions to allow the user to define new attributes, that is not allowed for a Cell object. There truly only are 8 attributes of a Cell which the user should allowed to set. =head2 Methods and Functions in the Cell Package There are several other function that may be useful in your programs. Some of these are methods and some are non-exported functions. Except as noted, these subroutines are from the C<Xray::Xtal::Cell> package. =over 4 =item C<attributes> Takes a list of attributes as its input and returns the values of the attributes as a list in the same order as the input list of attribute names. The return value is always an array, even if only one element is requested. This is the sole method of the C<Xray::Xtal> package and is inherited by both the Site and Cell packages. $cell -> Xray::Xtal::Cell::new() -> make("A"=>4.0, "B"=>4.3, "C"=>4.6) ($a, $b, $c) = $cell -> attributes("A", "B", "C"); $site -> Xray::Xtal::Site::new() -> make("X"=>0.5, "Y"=>0.25, "Z"=>0) ($x, $y, $z) = $site -> attributes("X", "Y", "Z"); print "$x, $y, $z, $a, $b, $c$/"; |-> 0.5, 0.25, 0, 4.0, 4.3, 4.6 =back =cut ; ## do error checking, canonicalize group, determine seting for low ## symmetry space groups, calculate volume and metric tensor elements, ## then return the current cell object basically this handles all ## attributes of a cell object except for Contents. Use ## $cell->populate for that purpose. sub make { my $self = shift; ($#_ % 2) || do { my $this = (caller(0))[3]; croak "$this takes an even number of arguments"; return; }; my @attributes = qw(Space_group A B C Alpha Beta Gamma Angle Occupancy); ##my $epsilon = $Xray::Atoms::epsilon || 0.00001; while (@_) { my $att = ucfirst($_[0]); unless (grep /\b$att\b/, @attributes) { carp "$_[0] : You should not attempt to set this by hand"; shift; shift; } else { if ($att eq "Space_group") { $self->{Given_group} = $_[1]; ($self->{Space_group}, $self->{Setting}) = canonicalize_symbol($_[1]) ; unless ($self->{Space_group}) { Xray::Xtal::trap_error($$Xray::Xtal::strings{not_a_group}, 0); }; } else { $self->{ $att } = $_[1]; }; shift; shift; }; (lc($att) =~ /(alpha|beta|gamma)/) && ($self->{Angle} = $1); }; my $cryscls = $self->crystal_class(); ## try to recognize some easy mistakes SWITCH: { ($cryscls eq 'cubic') and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON) and ($self->{C} < EPSILON)) { $self->{A} = $self->{B}; } elsif (($self->{A} < EPSILON) and ($self->{B} < EPSILON) and ($self->{C} > EPSILON)) { $self->{A} = $self->{C}; }; last SWITCH; }; (($cryscls eq 'tetragonal') or ($cryscls eq 'hexagonal')) and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON)) { $self->{A} = $self->{B}; }; last SWITCH; }; (($cryscls eq 'trigonal') and ($self->{Space_group} !~ /^[Rr]/)) and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON)) { $self->{A} = $self->{B}; }; last SWITCH; }; (($cryscls eq 'trigonal') and ($self->{Space_group} =~ /^[Rr]/)) and do { if (($self->{A} < EPSILON) and ($self->{B} > EPSILON) and ($self->{C} < EPSILON)) { $self->{A} = $self->{B}; } elsif (($self->{A} < EPSILON) and ($self->{B} < EPSILON) and ($self->{C} > EPSILON)) { $self->{A} = $self->{C}; }; if (($self->{Alpha} < EPSILON) and ($self->{Beta} > EPSILON) and ($self->{Gamma} < EPSILON)) { $self->{Alpha} = $self->{Beta}; } elsif (($self->{Alpha} < EPSILON) and ($self->{Beta} < EPSILON) and ($self->{Gamma} > EPSILON)) { ($self->{Alpha} = $self->{Gamma}) unless (abs($self->{Gamma}-120) < EPSILON); }; last SWITCH; }; }; $self->{B} ||= $self->{A}; # B and C default to the value of A $self->{C} ||= $self->{A}; ($self->{B} < EPSILON) and $self->{B} = $self->{A}; ($self->{C} < EPSILON) and $self->{C} = $self->{A}; unless ($self->{Alpha}) {$self->{Alpha} = 90}; unless ($self->{Beta}) {$self->{Beta} = 90}; unless ($self->{Gamma}) {$self->{Gamma} = 90}; ($self->{Alpha} < EPSILON) and $self->{Alpha} = 90; ($self->{Beta} < EPSILON) and $self->{Beta} = 90; ($self->{Gamma} < EPSILON) and $self->{Gamma} = 90; # Rhombohedral groups ($self->{Space_group} =~ /^[Rr]/) && do { if (abs(90-$self->{Alpha}) > EPSILON) { $self->{Setting} = "rhombohedral"; $self->{B} = $self->{A}; # this flags the use of the rhomb. positions $self->{C} = $self->{A}; $self->{Beta} = $self->{Alpha}; $self->{Gamma} = $self->{Alpha}; ## } elsif ($self->{C} != $self->{A}) { ## $self->{Setting} = 0; ## $self->{B} = $self->{A}; ## $self->{Alpha} = 90; ## $self->{Beta} = 90; ## $self->{Gamma} = 120; } else { $self->{Setting} = 0; $self->{B} = $self->{A}; $self->{Alpha} = 90; $self->{Beta} = 90; $self->{Gamma} = 120; }; }; # Trigonal and Hexagonal ((($self -> crystal_class() eq "trigonal") || ($self -> crystal_class() eq "hexagonal")) && ($self->{Space_group} !~ /^[Rr]/)) && do { $self->{B} = $self->{A}; $self->{Alpha} = 90; $self->{Beta} = 90; $self->{Gamma} = 120; }; ## now is the right time to set this... $self->{Bravais} = [bravais($self->{Space_group},$self->{Setting})]; # Monoclinic if ($self -> crystal_class() eq "monoclinic") { $self->{Setting} = determine_monoclinic($self); $self->{Bravais} = [bravais($self->{Given_group},0)]; }; # Set metric tensor elements (this is # some ugly stuff!) my $alpha = $self->{Alpha} * PI / 180; my $beta = $self->{Beta} * PI / 180; my $gamma = $self->{Gamma} * PI / 180; my $cosxx = ( cos($alpha)*cos($gamma) - cos($beta) ) / ( sin($alpha)*sin($gamma) ); my $cosyy = ( cos($alpha)*cos($beta) - cos($gamma) ) / ( sin($alpha)*sin($beta) ); # careful for the sqrt! my $sinxx = ($cosxx**2 < 1) ? sqrt(1-$cosxx**2) : 0; my $sinyy = ($cosyy**2 < 1) ? sqrt(1-$cosyy**2) : 0; $self->{Txx} = sprintf "%11.7f", $sinyy*sin($beta); $self->{Tyx} = sprintf "%11.7f", -( ($cosyy/($sinyy*sin($alpha)) ) + (cos($alpha)*$cosxx)/($sinxx*sin($alpha))) * ($sinyy*sin($beta)); $self->{Tyz} = sprintf "%11.7f", cos($alpha); $self->{Tzx} = sprintf "%11.7f", -( $cosxx*$sinyy*sin($beta) ) / $sinxx; $self->{Tzz} = sprintf "%11.7f", sin($alpha); # Set cell volume my $term = 1 - cos($alpha)**2 - cos($beta)**2 - cos($gamma)**2 + 2*cos($alpha)*cos($beta)*cos($gamma); $self->{Volume} = $self->{A} * $self->{B} * $self->{C} * sqrt($term); return $self; }; =over 4 =item C<clear> Reset a cell without destroying it. $cell -> clear(); =back =cut ## reset a cell without destroying it sub clear { my $self = shift; $self->{Space_group} = ""; # supplied & calculated $self->{Given_group} = ""; # calculated $self->{A} = 0; # supplied $self->{B} = 0; # supplied | calculated $self->{C} = 0; # supplied | calculated $self->{Alpha} = 90; # supplied | calculated $self->{Beta} = 90; # supplied | calculated $self->{Gamma} = 90; # supplied | calculated $self->{Angle} = ""; # calculated $self->{Setting} = 0; # calculated $self->{Contents} = 0; # calculated $self->{Bravais} = (); # calculated $self->{Volume} = 1; # calculated $self->{Txx} = 0; # calculated $self->{Tyx} = 0; # calculated $self->{Tyz} = 0; # calculated $self->{Tzx} = 0; # calculated $self->{Tzz} = 0; # calculated $self->{Occupancy} = 1; # supplied return $self; }; =over 4 =item C<populate> Populate a unit cell given a list of sites. Each element of the list of sites must be a Site object. The symmetries operations implied by the space group are applied to each unique site to generate a description of the stoichiometric contents of the unit cell. $cell -> populate(\@sites) This fills the C<Contents> attribute of the Cell with an anonymous array. Each element of the anonymous array is itself an anonymous array whose first three elements are the x, y, and z fractional coordinates of the site and whose fourth element is a reference to the Site that generated the position. This is, admitedly, a complicated data structure and requires a lot of ``line-noise'' style perl to dereference all its elements. It is, however, fairly efficient. =back =cut sub populate { my $self = shift; my $r_sites = $_[0]; my @unit_cell = (); my $cnt = 0; my %seen; # need unique tags for formulas foreach my $site (@{$r_sites}) { ++$cnt; if ($seen{$site->{Tag}}++) { $site->{Utag} = $site->{Tag} . '_' . $cnt; } else { $site->{Utag} = $site->{Tag}; }; }; my $crystal_class = $self -> crystal_class(); my $setting = $self->{Setting}; my $do_tetr = ($crystal_class eq "tetragonal" ) && ($setting); if ($do_tetr) { my ($a, $b) = ($self->{A}, $self->{B}); $self -> make(A=>$a/sqrt(2), B=>$b/sqrt(2)); }; foreach my $site (@{$r_sites}) { $site -> populate($self); my ($t) = $site -> attributes("tag"); my $cnt = 0; foreach my $list (@{$site->{Positions}}) { ## ($t eq "V1-5") and print join(" ", @$list[0..2], $/); my $form = $ {$site->{Formulas}}[$cnt]; push @unit_cell, [$$list[0], $$list[1], $$list[2], \$site, @$form]; ++$cnt; }; }; $self->{Contents} = [@unit_cell]; #---------------------------- Check for repeats. my %occ = (); %seen = (); # similar to section 4.6, p.102, foreach my $item (@unit_cell) { # The Perl Cookbook, 1st edition my $keya = sprintf "%7.5f", $$item[0]; chop $keya; my $keyb = sprintf "%7.5f", $$item[1]; chop $keyb; my $keyc = sprintf "%7.5f", $$item[2]; chop $keyc; my $key = $keya . $keyb . $keyc; (exists $seen{$key}) && do { my ($that, $this) = ($ {$seen{$key}->[3]}->{Tag}, $ {$$item[3]}->{Tag}); $occ{$key}->[0] += $ {$$item[3]}->{Occupancy}; push @{$occ{$key}}, $this; # add tag to list ## flag this as a dopant $ {$$item[3]} -> make(Host=>0); ## croak "The sites \"" . $this . "\" and \"" . $that . ## "\" generate the same position in space.$/" . ## "Multiple occupancy is not allowed in this program.$/" . ## "This program cannot continue due to the error"; }; $seen{$key} = $item; # $ {$$item[3]}->{Tag}; $occ{$key} ||= [ $ {$$item[3]}->{Occupancy}, $ {$$item[3]}->{Tag} ]; }; ## now check that a site is not overly occupied #if ($self->{Occupancy}) { my @croak; foreach my $k (keys %occ) { my @list = @{$occ{$k}}; my $val = shift @list; if ($val > (1+EPSILON)) { push @croak, $$Xray::Xtal::strings{these_sites} . "$/\t" . join(" ", map {sprintf "\"%s\"", $_} @list) . "$/" . $$Xray::Xtal::strings{occupied} ; }; }; if (@croak) { # weed out repititious error messages my %seen = (); my @unique = (); foreach my $item (@croak) { unless ($seen{$item}) { $seen{$item} = 1; push (@unique, $item); }; }; #unless ($Xray::Xtal::Site::molecule) { Xray::Xtal::trap_error(join("$/", @unique), 0); #}; }; #}; return $self; }; =over 4 =item C<canonicalize_symbol> This takes a character string representing a space group and returns the canonical symbol for that group. See the Atoms document and L<"INTERPRETING SPACE GROUP SYMBOLS"> below for complete details about space group symbols and how they are interpretted by this function. This is not a method of the Cell class, it is just a normal function. $string = Xray::Xtal::Cell::canonicalize_symbol($string); For example Xray::Xtal::Cell::canonicalize_symbol('pm3m') yields "P m -3 m" =back =cut sub canonicalize_symbol { my $symbol = $_[0]; my $sym; # this is a null value (! $symbol) && return (0,0); ($symbol =~ m{\?}) && return (0,0); $symbol = lc($symbol); # lower case and ... $symbol =~ s/[!\#%*].*$//; # trim off comments $symbol =~ s/^\s+//; # trim leading spaces $symbol =~ s/\s+$//; # trim trailing spaces $symbol =~ s/\s+/ /g; # ... single space $symbol =~ s|\s*/\s*|/|g; # spaces around slash $symbol =~ s/2_1/21/g; # replace `i 4_1' with `i 41' $symbol =~ s/3_([12])/2$1/g; # and so on ... $symbol =~ s/4_([1-3])/2$1/g; $symbol =~ s/6_([1-5])/2$1/g; my $shorthands = 'bcc|c(scl|ubic)|diamond|fcc|gra(|phite)|h(cp|ex)'; $shorthands = $shorthands . '|nacl|perov(|skite)|salt|z(incblende|ns)'; unless ( ($symbol =~ /[_^ ]/) or # HM with spaces, schoen ($symbol =~ /\b\d{1,3}\b/) or # 1-230 ($symbol =~ /\b($shorthands)\b/io) # shorthands like 'cubic', 'zns' ) { $symbol = insert_spaces($symbol); }; # this is the standard symbol (exists($$Xray::Xtal::r_space_groups{$symbol})) && return ($symbol, 0); foreach $sym (keys %$Xray::Xtal::r_space_groups ) { next if ($sym eq "version"); my %hash = %{$$Xray::Xtal::r_space_groups{$sym}}; # scalar valued fields # this is a number between 1 and 230 # or the 1935 symbol # or a double glide plane symbol # or the full symbol foreach my $field ("thirtyfive", "new_symbol", "full") { exists $hash{$field} && ($symbol eq $hash{$field}) && return ($sym, 0); }; if ($symbol eq $hash{number}) { if (($symbol > 2) and ($symbol < 16)) { return ($sym, 1); } else { return ($sym, 0); }; }; # this is the Schoenflies symbol, (it # must have a caret in it) ($symbol =~ /\^/) && do { $symbol =~ s/\s+//g; # no spaces $symbol =~ s/^v/d/g; # V -> D # put ^ and _ in correct order $symbol =~ s/([cdost])(\^[0-9]{1,2})(_[12346dihsv]{1,2})/$1$3$2/; exists $hash{"schoenflies"} and ($symbol eq $hash{"schoenflies"}) and return ($sym, 0); }; # now check the array values fields foreach my $field ("settings", "short", "shorthand") { (exists($hash{$field})) && do { my $i=0; foreach my $setting ( @{$hash{$field}} ) { ++$i; my $s = ($field eq "settings") ? $i : 0; if ($symbol eq $setting) { ##print "setting : $s\n"; return ($sym, $s); }; }; # "settings" is an array field }; }; }; # this is not a symbol 1 && do { return (0,0); }; } ## This is the algorithm for dealing with user-supplied space group ## symbols that do not have the canonical single space separating the ## part of the symbol. sub insert_spaces { my $sym = $_[0]; my ($first, $second, $third, $fourth) = ("", "", "", ""); ## a few groups don't follow the rules below ... ($sym =~ /\b([rhc])32\b/i) && return "$1 3 2"; ($sym =~ /\bp31([2cm])\b/i) && return "p 3 1 $1"; ($sym =~ /\bp(3[12]?)[22][12]\b/i) && return "p $1 2 1"; ($sym =~ /\bp(6[1-5]?)22\b/i) && return "p $1 2 2"; ($sym =~ /\b([fip])(4[1-3]?)32\b/i) && return "$1 $2 3 2"; ($sym =~ /\b([fipc])(4[1-3]?)(21?)(2)\b/i) && return "$1 $2 $3 $4"; ## the first symbol is always a single letter $first = substr($sym, 0, 1); my $index = 1; if (substr($sym, $index, 4) =~ /([2346][12345]\/[mnabcd])/) { ## second symbol as in p 42/n c m $second = $1; $index += 4; } elsif (substr($sym, $index, 3) =~ /([2346]\/[mnabcd])/) { ## second symbol as in p 4/n n c $second = $1; $index += 3; } elsif (substr($sym, $index, 2) =~ /(-[1346])/) { ## second symbol as in p -3 1 m $second = $1; $index += 2; } elsif (substr($sym, $index, 2) =~ /(21|3[12]|4[123]|6[12345])/) { ## second symbol as in p 32 1 2 $second = $1; $index += 2; } else { $second = substr($sym, $index, 1); $index += 1; }; if (substr($sym, $index, 4) =~ /([2346][12345]\/[mnabcd])/) { ## third symbol as in full symbol p 21/c 21/c 2/n $third = $1; $index += 4; } elsif (substr($sym, $index, 3) =~ /([2346]\/[mnabcd])/) { ## third symbol as in full symbol p 4/m 21/b 2/m $third = $1; $index += 3; } elsif (substr($sym, $index, 2) =~ /(-[1346])/) { ## third symbol as in f d -3 m $third = $1; $index += 2; } elsif (substr($sym, $index, 2) =~ /(21|3[12]|4[123]|6[12345])/) { ## third symbol as in p 21 21 2 $third = $1; $index += 2; } else { $third = substr($sym, $index, 1); $index += 1; }; ($index < length($sym)) and $fourth = substr($sym, $index); $sym = join(" ", $first, $second, $third, $fourth); $sym =~ s/\s+$//; # trim trailing spaces return $sym; }; ## =over 4 ## ## =item C<bravais> ## ## This takes the values of the C<Space_group> and C<Setting> attributes ## of a Cell and returns a list which specifies the Bravais translation ## vectors. This list is the truncation of the various Bravais ## translation three-vectors, thus has 0, 3, 6, or 9 elements. This is ## not method of the Cell class, it is just a normal function. It should ## rarely be necessary to call this, as the Bravais vector gets stored in ## the "Bravais" attribute of a cell. ## ## ($group, $setting) = ## $cell -> attributes("Space_group", "Setting"); ## @list = Xray::Xtal::Cell::bravais($group, $setting); ## ## =back ## ## =cut sub bravais { my $group = lc(substr($_[0], 0, 1)); my $setting = $_[1]; ( $group eq "f") && return ( 0, 1/2, 1/2, 1/2, 0, 1/2, 1/2, 1/2, 0); ( $group eq "i") && return (1/2, 1/2, 1/2); ( $group eq "c") && return (1/2, 1/2, 0); ( $group eq "a") && return ( 0, 1/2, 1/2); ( $group eq "b") && return (1/2, 0, 1/2); (($group eq "r") && ($setting eq 0)) && return (2/3, 1/3, 1/3, 1/3, 2/3, 2/3); return (); }; =over 4 =item C<crystal_class> This returns a character string specifying the crystal class. The return value is one of ``cubic'', ``hexagonal'', ``trigonal'', ``tetragonal'', ``orthorhombic'', ``monoclinic'', or ``triclinic''. This is a method of the Cell class. $class = $cell -> crystal_class(); =back =cut sub crystal_class { my $self = shift; my $group = $self->{Space_group}; (exists $$Xray::Xtal::r_space_groups{$group}{number}) && do { my $hash_element = $$Xray::Xtal::r_space_groups{$group}; ($$hash_element{number} <= 0) && return ""; ($$hash_element{number} <= 2) && return "triclinic"; ($$hash_element{number} <= 15) && return "monoclinic"; ($$hash_element{number} <= 74) && return "orthorhombic"; ($$hash_element{number} <= 142) && return "tetragonal"; ($$hash_element{number} <= 167) && return "trigonal"; ($$hash_element{number} <= 194) && return "hexagonal"; ($$hash_element{number} <= 230) && return "cubic"; return ""; }; # need to return something if $group not yet defined or return ""; # defined incorrectly }; ## input: reference to a cell ## output: string specifying the monoclinic setting for that cell ## this is called by the make method sub determine_monoclinic { my $self = $_[0]; ## need to know the space group, the user-provided symbol, and the ## unique axis (determined from the non-90 degree angle) my $group = $self->{Space_group}; ($self -> crystal_class() eq "monoclinic") || return; my $given = $self->{Given_group}; my $axis = 0; ((abs( 90 - $self->{Alpha} )) > EPSILON) && ($axis = "a"); ((abs( 90 - $self->{Beta} )) > EPSILON) && ($axis = "b"); ((abs( 90 - $self->{Gamma} )) > EPSILON) && ($axis = "c"); (! $axis) && do { if ($self->{Angle}) { $axis = substr($self->{Angle}, 0, 1); ($axis = lc($axis)) =~ tr/g/c/; }; }; (! $axis) && do { # apparently the non-90 angle has not return 0; # been set yet... }; my $number = $$Xray::Xtal::r_space_groups{$group}{number}; # if it has, then continue... ($given =lc($given)) =~ s/^\s+//; # lower case and strip leading blanks $given =~ s/\s+$//; # strip trailing blanks my $setting = $axis . "_unique"; if ($given eq $number) { $given = $$Xray::Xtal::r_space_groups{$group}{settings}[0]; }; ## these groups have one cell choice for each unique axis foreach my $n (3,4,5,6,8,10,11,12) { ($number == $n) && return $setting; }; ## groups 7, 13, 14 are p centered and have multiple cell choices ($group =~ /^p/i) && do { ($axis eq "b") && do { ($given =~ /c/i) && ($setting .= "_1"); ($given =~ /n/i) && ($setting .= "_2"); ($given =~ /a/i) && ($setting .= "_3"); }; ($axis eq "c") && do { ($given =~ /a/i) && ($setting .= "_1"); ($given =~ /n/i) && ($setting .= "_2"); ($given =~ /b/i) && ($setting .= "_3"); }; ($axis eq "a") && do { ($given =~ /b/i) && ($setting .= "_1"); ($given =~ /n/i) && ($setting .= "_2"); ($given =~ /c/i) && ($setting .= "_3"); }; }; ## groups 9, 15 are c centered and have multiple cell choices ($group =~ /^c/i) && do { ($axis eq "b") && do { ($given =~ /^c/i) && ($setting .= "_1"); ($given =~ /^a/i) && ($setting .= "_2"); ($given =~ /^i/i) && ($setting .= "_3"); }; ($axis eq "c") && do { ($given =~ /^a/i) && ($setting .= "_1"); ($given =~ /^b/i) && ($setting .= "_2"); ($given =~ /^i/i) && ($setting .= "_3"); }; ($axis eq "a") && do { ($given =~ /^b/i) && ($setting .= "_1"); ($given =~ /^c/i) && ($setting .= "_2"); ($given =~ /^i/i) && ($setting .= "_3"); }; }; ## if none of the preceding 6 blocks altered setting then there is a ## mismatch between the symbol and the unique axis, so return 0. ($setting =~ /_[123]$/) || ($setting = 'b_unique_1'); return $setting; }; ## explicitly set the value of $self->{Setting} for a monoclinic ## groups regardless of how it was set in canonicalize_coordinate. sub enforce_monoclinic { my $self = shift; (($#_ == 1)||($#_ == 2)) || do { my $this = (caller(0))[3]; croak "$this takes 1 or 2 arguments arguments"; return; }; my ($axis,$choice) = @_; ($axis =~ /\b[abc]\b/i) || do { my $this = (caller(0))[3]; croak "The unique axis must be a b or c in $this"; return; }; ($choice) && do { ($choice =~ /\b[123]\b/) || do { my $this = (caller(0))[3]; croak "The cell choice must be 1 2 or 3 in $this"; return; }; }; $self->{Setting} = $axis . "_unique"; ($choice) && ($self->{Setting} .= "_" . $choice); $self->{Setting} = lc($self->{Setting}); return $self; }; =over 4 =item C<verify_cell> This performs consistency checks on the all cell attributes. If anything suspicious turns up, warning or error messages are issued. $cell -> verify_cell(); =back =cut sub verify_cell { my $self = shift; my ($fault, $error, $warning, $caution) = (0, 3, 2, 1); my $normal = 0; my $message = ""; # 1: verify space group my $group = $self -> {Space_group}; (exists $$Xray::Xtal::r_space_groups{$group}) || do { $fault = &set_fault($fault, $error); $message .= $self->{Given_group} . " " . $$Xray::Xtal::strings{not_valid}; }; # 2: axes must be positive (($self->{A}) > EPSILON) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= "x=$self->{A}, x " . $$Xray::Xtal::strings{positive} . "."; }; (($self->{B}) > EPSILON) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= "y=$self->{B}, y " . $$Xray::Xtal::strings{positive} . "."; }; (($self->{C}) > EPSILON) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= "z=$self->{C}, z " . $$Xray::Xtal::strings{positive} . "."; }; # 3: rules for crystal classes my $class = $self -> crystal_class(); # Triclinic ($class eq "triclinic") && do { $normal = ( (abs(90-$self->{Alpha}) > EPSILON) && (abs(90-$self->{Beta} ) > EPSILON) && (abs(90-$self->{Gamma}) > EPSILON) && (abs($self->{A}-$self->{B}) > EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) && (abs($self->{B}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{triclinic_desc}; }; }; # Monoclinic ($class eq "monoclinic") && do { $normal = ( ( ((abs(90-$self->{Alpha}) > EPSILON) xor (abs(90-$self->{Beta} ) > EPSILON)) xor (abs(90-$self->{Gamma}) > EPSILON) ) && (abs($self->{A}-$self->{B}) > EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) && (abs($self->{B}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{monoclinic_desc}; }; ($self->{Setting} =~ /unique/i) || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{monoclinic_unknown}; }; }; # Orthorhombic ($class eq "orthorhombic") && do { $normal = ( (abs(90-$self->{Alpha}) < EPSILON) && (abs(90-$self->{Beta} ) < EPSILON) && (abs(90-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) > EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) && (abs($self->{B}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{orthorhombic_desc}; }; }; # Tetragonal ($class eq "tetragonal") && do { $normal = ( (abs(90-$self->{Alpha}) < EPSILON) && (abs(90-$self->{Beta} ) < EPSILON) && (abs(90-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{tetragonal_desc}; }; }; # Hexagonal ($class eq "hexagonal") && do { $normal = ( (abs( 90-$self->{Alpha}) < EPSILON) && (abs( 90-$self->{Beta} ) < EPSILON) && (abs(120-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $warning); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{hexagonal_desc}; }; }; # Trigonal ($class eq "trigonal") && do { # rhombohedral if (($group =~ /^r/i) && (abs( 90-$self->{Alpha}) > EPSILON)) { $normal = ( (abs($self->{Alpha}- $self->{Beta}) < EPSILON) && (abs($self->{Alpha}- $self->{Gamma}) < EPSILON) && (abs($self->{Beta} - $self->{Gamma}) < EPSILON) && (abs($self->{A} - $self->{B}) < EPSILON) && (abs($self->{A} - $self->{C}) < EPSILON) && (abs($self->{B} - $self->{C}) < EPSILON) ); $normal || do { $fault = &set_fault($fault, $warning); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{rhombohedral_desc}; }; # not rhombohedral } else { $normal = ( (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{A}-$self->{C}) > EPSILON) ); $normal || do { $fault = &set_fault($fault, $warning); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{trigonal_desc}; }; $normal = ( (abs( 90-$self->{Alpha}) < EPSILON) && (abs( 90-$self->{Beta} ) < EPSILON) && (abs(120-$self->{Gamma}) < EPSILON) ); $normal || do { $fault = &set_fault($fault, $error); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{trigonal_desc}; }; }; }; # Cubic ($class eq "cubic") && do { $normal = ( (abs(90-$self->{Alpha}) < EPSILON) && (abs(90-$self->{Beta} ) < EPSILON) && (abs(90-$self->{Gamma}) < EPSILON) && (abs($self->{A}-$self->{B}) < EPSILON) && (abs($self->{B}-$self->{C}) < EPSILON) && (abs($self->{A}-$self->{C}) < EPSILON) ); $normal || do { $fault = &set_fault($fault, $caution); ($message !~ /^\s*$/) && ($message .= $/); $message .= $$Xray::Xtal::strings{cubic_desc}; }; }; ($fault >=3 ) && Xray::Xtal::trap_error($message . "$/$/ " . $$Xray::Xtal::strings{fatal_error} . "$/", 0); return $fault; }; sub set_fault { ##use Term::ANSIColor; my ($fault, $level) = @_; my @message = (" ", " $$Xray::Xtal::strings{caution}: ", " $$Xray::Xtal::strings{warning}: ", " $$Xray::Xtal::strings{error} "); my @colors = ("", "green", "yellow", "red"); ##warn color($colors[$level]), $message[$level], $string, color("reset"), "$/"; $fault = ($level > $fault) ? $level : $fault; return $fault; }; ## sub color { ## ($_[0] eq "") && return; ## ($_[0] eq "red") && return ""; ## ($_[0] eq "green") && return ""; ## ($_[0] eq "yellow") && return ""; ## ($_[0] eq "blue") && return ""; ## ($_[0] eq "magenta") && return ""; ## ($_[0] eq "cyan") && return ""; ## ($_[0] eq "white") && return ""; ## ($_[0] eq "reset") && return ""; ## }; =over 4 =item C<metric> Takes the three fractional coordinates and returns the cartesian coordinates of the position. The fractional coordinates need not be canonicalized into the first octant, thus this method can be used to generate the cartesian coordinates for any atom in a cluster. ($x,$y,$z) = $cell -> metric($xf, $yf, $zf); This method is called repeatedly by the C<build_cluster> function in the Xray::Atoms module. The elements of the metric tensor, i.e. the C<Txx>, C<Tyx>, C<Tyz>, C<Tzx>, and C<Tz> Cell attributes, are used to make the transformation according to this formula: / Txx 0 0 \ / xf \ (x y z) = | Tyx 1 Tyz | | yf | \ Tzx 0 Tzz / \ zf / =back =cut ## note that sprintf is a significant speed hit given the large number ## of times this function is called, but it does assure a given level ## of precision sub metric { my $self = shift; my ($x,$y,$z) = @_; my ($xp, $yp, $zp); ($x, $y, $z) = ($x*$self->{A}, $y*$self->{B}, $z*$self->{C}); $xp = sprintf "%11.7f", $x*$self->{Txx}; $yp = sprintf "%11.7f", $x*$self->{Tyx} + $y + $z*$self->{Tyz}; $zp = sprintf "%11.7f", $x*$self->{Tzx} + $z*$self->{Tzz}; return ($xp,$yp,$zp); }; =over 4 =item C<d_spacing> Takes the Miller indeces of a scattering plane and returns the d spacing of that plane in Angstroms. $d = $cell -> d_spacing($h, $k, $l); =back =cut sub d_spacing { my $self = shift; my ($h, $k, $l) = @_; return 0 unless ($h or $k or $l); my $alpha = $self->{Alpha} * PI / 180; my $beta = $self->{Beta} * PI / 180; my $gamma = $self->{Gamma} * PI / 180; my $s11 = ($self->{B}*$self->{C}*sin($alpha))**2; my $s22 = ($self->{A}*$self->{C}*sin($beta ))**2; my $s33 = ($self->{A}*$self->{B}*sin($gamma))**2; my $s12 = $self->{A} * $self->{B} * ($self->{C}**2) * ( cos($alpha)*cos($beta) - cos($gamma) ); my $s23 = $self->{B} * $self->{C} * ($self->{A}**2) * ( cos($beta) *cos($gamma) - cos($alpha) ); my $s13 = $self->{C} * $self->{A} * ($self->{B}**2) * ( cos($gamma)*cos($alpha) - cos($beta) ); my $d = $s11*($h**2) + $s22*($k**2) + $s33*($l**2) + 2*$s12*$h*$k + 2*$s23*$k*$l + 2*$s13*$h*$l; $d = $self->{Volume} / sqrt($d); return $d; }; =over 4 =item C<multiplicity> Returns the multiplicity of a reflection hkl for the cell. $p = $cell -> multiplicity($h, $k, $l); See the footnote in Cullity page 523 for a caveat. =back =cut sub multiplicity { my $self= shift; my $class = $self -> crystal_class(); my ($h, $k, $l) = @_; my @r = sort($h, $k, $l); SWITCH: ($class eq 'cubic') and do { (not $r[0]) && (not $r[1]) && $r[2] && return 6; ($r[0] == $r[1]) && ($r[1] == $r[2]) && return 8; (not $r[0]) && ($r[1] == $r[2]) && return 12; (not $r[0]) && ($r[1] != $r[2]) && return 24; #* ($r[0] == $r[1]) && ($r[1] != $r[2]) && return 24; ($r[0] != $r[1]) && ($r[1] == $r[2]) && return 24; return 48 }; (($class eq 'hexagonal') || ($class eq 'trigonal')) and do { (not $h) && (not $k) && $l && return 2; (not $l) && ((not $h) || (not $k)) && return 6; (not $l) && ($h == $k) && return 6; (not $l) && ($h != $k) && return 12; #* $l && ((not $h) || (not $k)) && return 12; #* $l && ($h == $k) && return 12; #* return 24; #* }; ($class eq 'tetragonal') and do{ (not $h) && (not $k) && $l && return 2; (not $l) && ((not $h) || (not $k)) && return 4; (not $l) && ($h == $k) && return 4; (not $l) && ($h != $k) && return 8; #* $l && ((not $h) || (not $k)) && return 8; $l && ($h == $k) && return 8; return 16; #* }; ($class eq 'orthorhombic') and do{ (not $r[0]) && (not $r[1]) && return 2; (not $r[0]) || (not $r[1]) && return 4; return 4; }; ($class eq 'monoclinic') and do{ (not $r[0]) || (not $r[1]) && return 2; return 4; }; ($class eq 'triclinic') and return 2; }; =over 4 =item C<central> This method takes one argument, a string specifying the tag of the central atom. It returns a four element list of the central atom elemental symbol and its fractional coordinates. ($elem_c, $x_c, $y_c, $z_c) = $cell -> central($central_tag) In many cases there is more than one choice for the central atom. Any of the various crystallographically identical positions matching the tag of the central atom can be chosen. This method returns the one closest to the center of the unit cell, i.e. the one closest to (1/2,1/2,1/2). The meaning of the word "closest" is a bit strange in this context. It is the position with the smallest value of sqrt( (x-0.5)**2 + (y-0.5)**2 + (z-0.5)**2 ) This is chosen for speed and efficiency in building a spherical cluster of atoms. =back =cut sub central { my $self = shift; my $core = $_[0]; my $list; my ($xcenter, $ycenter, $zcenter, $central, $is_host); return ("",0,0,0,0) unless ($self->{Contents}); FIND: foreach my $site (@{$self->{Contents}}) { #print lc($core), " ", lc($ {$$site[3]}->{Tag}), $/ ; (lc($core) eq lc($ {$$site[3]}->{Tag})) && do { $central = $ {$$site[3]}->{Element}; $is_host = $ {$$site[3]}->{Host}; $list = $ {$$site[3]}->{Positions}; last FIND; }; }; #my @cformula = ("", "", ""); if ($list) { my ($dist, $best) = (0, 100000); foreach my $site (@$list) { $dist = sqrt((0.5-$$site[0])**2 + (0.5-$$site[1])**2 + (0.5-$$site[2])**2); if ($dist < $best) { ($xcenter, $ycenter, $zcenter) = ($$site[0], $$site[1], $$site[2]); $best = $dist; }; }; #print join(" ", $central, $xcenter, $ycenter, $zcenter), $/; ##($xcenter, $ycenter, $zcenter) = ## $self -> metric($xcenter, $ycenter, $zcenter); return ($central, $xcenter, $ycenter, $zcenter, $is_host); }; return ("",0,0,0,0); }; =over 4 =item C<overfull> This method returns the overfilled unit cell with atom positions in Cartesian coordinates. It takes an optional argument for specifying the epsilon defining which atoms should be considered close to a side, edge, or corner of the unit cell. The default for this value is 0.1 and the units are fractional cell coordinates. The return value is a list structured the same as the Contents attribute of the cell. @overfull = $cell -> overfull($epsi); Each element of C<@overfull> is an anonymous array containing the x, y, and z fractional coordinates and a reference to the Site that generated the position. =back =cut ; sub overfull { my $self = shift; my $epsi = $_[0] || EPSILON; my @list = (); foreach my $site (@{$self->{Contents}}) { my @p = ([0],[0],[0]); unless ($epsi < 0) { foreach my $i (0..2) { ($$site[$i] < $epsi) && ($p[$i] = [0,1]); # near 0 ((1-$$site[$i]) < $epsi) && ($p[$i] = [-1,0]); # near 1 }; }; foreach my $a (@{$p[0]}) { foreach my $b (@{$p[1]}) { foreach my $c (@{$p[2]}) { my ($x, $y, $z) = $self -> metric($$site[0]+$a, $$site[1]+$b, $$site[2]+$c); push @list, [$x, $y, $z, $$site[3]]; #push @list, [$$site[0]+$a, $$site[1]+$b, $$site[2]+$c, $$site[3]]; }; }; }; }; return @list; }; =over 4 =item C<warn_shift> This method returns a warning string if the space group is one for which the International Tables give two possible origin positions. This string suggests a value for the shift vector. An empty string is returned if only one origin is given. print $cell -> warn_shift; =back =cut sub get_shift { my $group = $_[0]; my $setting; ($group, $setting) = canonicalize_symbol($group); (exists $$Xray::Xtal::r_space_groups{$group}{shiftvec}) && return @{$$Xray::Xtal::r_space_groups{$group}{shiftvec}}; return (); }; sub warn_shift { my $self = shift; my $group = $self->{Space_group}; (exists $$Xray::Xtal::r_space_groups{$group}{shiftvec}) && do { my $vec = join(", ", @{$$Xray::Xtal::r_space_groups{$group}{shiftvec}}); my $message = join("", $/, " \"", ucfirst($group), "\" ", $$Xray::Xtal::strings{warn_shift}, $/, "\t", $vec, $/, $/); return $message; }; return ""; }; =over 4 =item C<cell_check> This method returns a warning if the cell axes and angles are not appropriate to the space group. It returns an empty string if they are appropriate. print $cell -> cell_check; =back =cut sub cell_check { my $self = shift; my $class = $self -> crystal_class(); my $aa = $self->{A}; my $bb = $self->{B}; my $cc = $self->{C}; my $alpha = $self->{Alpha}; my $beta = $self->{Beta}; my $gamma = $self->{Gamma}; my $from_cell = ""; DETERMINE: { # cubic ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) < EPSILON) && (abs($bb-$cc) < EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-90) < EPSILON)) && do { $from_cell = "cubic"; last DETERMINE; }; # tetragonal ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-90) < EPSILON)) && do { $from_cell = "tetragonal"; last DETERMINE; }; # hexagonal or trigonal ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-120) < EPSILON)) && do { $from_cell = "hexagonal"; last DETERMINE; }; # rhombohedral ((abs($aa-$bb) < EPSILON) && (abs($aa-$cc) < EPSILON) && (abs($bb-$cc) < EPSILON) && (abs($alpha-$beta) < EPSILON) && (abs($alpha-$gamma) < EPSILON) && (abs($beta-$gamma) < EPSILON)) && do { $from_cell = "hexagonal"; last DETERMINE; }; # orthorhombic ((abs($aa-$bb) > EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($bb-$cc) > EPSILON) && (abs($alpha-90) < EPSILON) && (abs($beta-90) < EPSILON) && (abs($gamma-90) < EPSILON)) && do { $from_cell = "orthorhombic"; last DETERMINE; }; # triclinic ((abs($aa-$bb) > EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($bb-$cc) > EPSILON) && (abs($alpha-90) > EPSILON) && (abs($beta-90) > EPSILON) && (abs($gamma-90) > EPSILON)) && do { $from_cell = "triclinic"; last DETERMINE; }; # monoclinic ((abs($aa-$bb) > EPSILON) && (abs($aa-$cc) > EPSILON) && (abs($bb-$cc) > EPSILON) && ((abs($alpha-90) > EPSILON) || (abs($beta-90) > EPSILON) || (abs($gamma-90) > EPSILON))) && do { $from_cell = "monoclinic"; last DETERMINE; }; }; ( (($from_cell) eq "hexagonal") && (($class eq "trigonal") || ($class eq "hexagonal")) ) && return ""; my $extra_message = ""; ($extra_message = "Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.") if ($class eq "trigonal"); ($extra_message = "Triclinic cells have all unequal axes and angles.") if ($class eq "triclinic"); ($class eq $from_cell) || do { my $message = join("", $/, " ", "The axis lengths and angles specified are not", $/, "appropriate for the given space group.", $/, $extra_message, $/, $/); return $message; }; return ""; }; =over 4 =item C<get_symmetry_table> Return the list of symmetry operations for a space group (and, optionally, a setting). This returns an anonymous list of lists. Each list element contains three strings -- the three strings which are eval-ed to generate the positions in the unit cell. $positions = $cell -> get_symmetry_table; @first_position = @ {$positions[0]}; =back =cut sub get_symmetry_table { my $self = shift; my $group = $self->{Space_group}; my $positions = $self->{Setting}; ($positions !~ /\b[0-5]\b/) || ($positions = "positions"); (defined $$Xray::Xtal::r_space_groups{$group}{$positions}) && return $$Xray::Xtal::r_space_groups{$group}{$positions}; (defined $$Xray::Xtal::r_space_groups{$group}{b_unique}) && return $$Xray::Xtal::r_space_groups{$group}{b_unique}; (defined $$Xray::Xtal::r_space_groups{$group}{b_unique_1}) && return $$Xray::Xtal::r_space_groups{$group}{b_unique_1}; return []; }; sub set_ipots { my $self = shift; my $style = $_[0]; # assignment scheme my $is_mol = $_[1]; # optional molecule flag my $tag = $_[2]; # optional central atom tag my $nip = 0; my %ipots = (); my $which; STYLES: { ($style eq "species") && do { $which = 'Element'; last STYLES; }; ($style eq "tags") && do { $which = 'Tag'; last STYLES; }; ($style eq "sites") && do { $which = 'Id'; last STYLES; }; }; foreach my $site (@{$self->{Contents}}) { #require Data::Dumper; #print Data::Dumper->Dump([\$site],[qw(*site)]); next unless ( $ {$$site[3]}->{Host} ); next if ( $is_mol and (lc($tag) eq lc($ {$$site[3]}->{Tag})) ); my $this = $ {$$site[3]}->{$which}; ($style eq "tags") or $this = lc($this); (exists $ipots{$this}) or ($ipots{$this} = ++$nip); }; return %ipots; }; sub describe_group { my $group = $_[0]; return $$Xray::Xtal::r_space_groups{$group}; }; 1; ###################################################################### =head2 The Site object The Site object is a blessed hash. It predefines several attributes of a Site, but allows the user to define new attributes on the fly. The predefined (i.e. the ones that are used in Atoms) attributes are: =over 4 =item B<Element> The two letter symbol for the chemical species. =item B<Tag> A character string identifying a unique crystallographic site. =item B<X>, B<Y>, B<Z> The fractional coordinates of the sites (but see L<"MOLECULES"> below). =item B<B> The thermal spheroid parameter for the site. =item B<Valence> The formal valence for the element occupying the site. =item B<Occupancy> The fractional occupancy of the site. This allows the user to specify dopants. =item B<Host> This is 1 if the site is a host atom and 0 if it is a dopant. =item B<Positions> This takes an anonymous array of symmetry equivalent sites. This is filled after calling the C<populate> method. =item B<File> The name of an external file to be used with the site. =item B<Id> A pseudo-random number assigned by the C<new> method to uniquely identify the object. =item B<Color> The color assigned to the site in a ball-and-stick image. =back =head2 Methods and Functions of the Site Package See the descriptions of C<attributes> and C<clear> in the Cell Package section. =cut package Xray::Xtal::Site; use constant EPSILON => 0.00001; use strict; use vars qw(@ISA @EXPORT @EXPORT_OK); require Exporter; require Xray::Xtal; @ISA = qw(Exporter AutoLoader Xray::Xtal); @EXPORT_OK = qw(canonicalize_coordinate); use Carp; use Chemistry::Elements qw(get_name get_Z get_symbol); use vars qw($molecule); $molecule = 0; ## constructor for a new crystallographic site sub new { my $classname = shift; my $self = {}; my $index = shift || 0; $self->{Element} = q{}; $self->{Tag} = q{}; $self->{Utag} = q{}; $self->{X} = 0; $self->{Y} = 0; $self->{Z} = 0; $self->{B} = 0; $self->{Bx} = 0; # | $self->{By} = 0; # > crystallographic thermal factors $self->{Bz} = 0; # | $self->{Valence} = 0; # intended for Cromer-Mann tables $self->{Occupancy} = 1; $self->{Host} = 1; $self->{Positions} = 0; # filled in by populate method $self->{Formulas} = 0; # filled in by populate method $self->{File} = q{}; $self->{Id} = int(rand 100000) + 1; bless($self, $classname); $self->{Color} = $self -> default_color($index); $self->{message_buffer} = q{}, return $self; }; ## $self->{Dopants} = 0; # a list of some sort... ## method for filling in attributes of a site sub make { my $self = shift; my @attributes = qw(Element Tag X Y Z Bx By Bz Valence Color Occupancy Host Positions); ($#_ % 2) || do { my $this = (caller(0))[3]; croak "$this takes an even number of arguments"; return; }; my $this_message = q{}; while (@_) { my $att = ucfirst($_[0]); ## there are a few checks that can be done... ATT: { ($att eq "Positions") && do { my $this = (caller(0))[3]; ##carp "You should not set the Positions attribute of a site by hand$/"; ##carp "Use the populate method instead.$/"; $this_message = "You should not set the Positions attribute of a site by hand$/Use the populate method instead.$/"; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; ($att eq "Id") && do { my $this = (caller(0))[3]; ##carp "You should not set the Id attribute of a site by hand$/"; $this_message = "You should not set the Id attribute of a site by hand$/"; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; ## element can be a symbol, name, or number ## return "--" for an improper element ($att eq "Element") && do { my $sym = get_symbol($_[1]); unless (defined $sym) {$sym = "--"}; $self->{"Element"} = $sym; last ATT; }; ## occupancy must be between 0 and 1 ($att eq "Occupancy") && do { if ($_[1] < 0) { $self->{"Occupancy"} = 0; $this_message = " " . $$Xray::Xtal::strings{site_occ} . $/; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; if ($_[1] > 1) { $self->{"Occupancy"} = 1; $this_message = " " . $$Xray::Xtal::strings{site_occ} . $/; $self->make(message_buffer => $self->{message_buffer} . $this_message); last ATT; }; $self->{"Occupancy"} = $_[1]; last ATT; }; ## thermal factors are positive definate (units of AA^2) ($att =~ /B[xyz]/) && do { my $val = ($_[1] > 0) ? $_[1] : 0; $self->{$att} = $val; last ATT; }; ## some other possibilities: ## -- check valence against Cromer-Mann tables ## -- convert color to an RGB triplet do { $self->{ $att } = $_[1]; $self->{ $att } =~ s/^\s+$//; }; }; shift; shift; } $self->{Tag} ||= ucfirst($self->{Element}); unless ($molecule) { $self->{X} = canonicalize_coordinate($self->{X}); $self->{Y} = canonicalize_coordinate($self->{Y}); $self->{Z} = canonicalize_coordinate($self->{Z}); }; return $self; }; =over 4 =item C<reset_message_buffer> Reset the message buffer for this object to the empty string. =back =cut sub reset_message_buffer { my $self = shift; $self -> make(message_buffer => q{}); } =over 4 =item C<clear> Reset a site without destroying it. For a site, this resets all predefined attributes to their initial values and all user-defined attributes to 0. $site -> clear(); =back =cut ## reset a site without destroying it sub clear { my $self = shift; foreach my $key (keys %$self) { next if ($key eq "Id"); $self->{$key} = 0; }; ## these three predefined attributes are reset to strings $self->{Element} = ""; $self->{Tag} = ""; $self->{Color} = "black"; return $self; }; =over 4 =item C<populate> This applied the symmetry operations implied by the space group of the Cell object C<$cell> to a unique crystallographic site. The collection of symmetry related sites will be stored in the site object as the C<Positions> attribute. $site -> populate($cell); Typically, it is not necessary to call this explicitly as it is called for each site by the Cell populate method. =back =cut ## apply the symmetries of $group to a site, canonicalize to the first ## octant, and weed out the repeats. This subroutine is the real ## workhorse of the Site package. ## input: reference to a cell object ## output: a list of lists, the coordinates of the equivalent sites in ## the unit cell sub populate { my $self = shift; my ($cell) = $_[0]; my $group = $cell->{Space_group}; my $given = $cell->{Given_group}; my $setting = $cell->{Setting}; my $x = $self->{X}; # take x,y,z from $self my $y = $self->{Y}; my $z = $self->{Z}; my $utag = "_" . $self->{Utag}; my @list; my $bravais = $cell->{Bravais}; ## (@bravais) && (print join(",", @$bravais), "$/"); #-------------------------- handle different settings as needed my $positions = "positions"; my $crystal_class = $cell -> crystal_class(); #print ">>>", $crystal_class, $/; my $do_ortho = ($crystal_class eq "orthorhombic" ) && ($setting); my $do_tetr = ($crystal_class eq "tetragonal" ) && ($setting); ($crystal_class eq "monoclinic") && do { $positions = $cell->{Setting}; # bravais vector for the //given// symbol }; ($group =~ /^r/i) && ($positions = $setting ? $setting : $positions); ($positions) || do { my $this = (caller(0))[3]; croak "Invalid positions specifier in $this"; return; }; #-------------------------- permute to alternate settings (orthorhombic) # 1..5 |--> [ ba-c, cab, -cba, bca, a-cb ] ($do_ortho) && do { FORWARD: { ($setting == 1) && do { ( ($x, $y, $z) = ( $y, $x, -$z) ); last FORWARD; }; ($setting == 2) && do { ( ($x, $y, $z) = ( $y, $z, $x) ); last FORWARD; }; ($setting == 3) && do { ( ($x, $y, $z) = ( $z, $y, -$x) ); last FORWARD; }; ($setting == 4) && do { ( ($x, $y, $z) = ( $z, $x, $y) ); last FORWARD; }; ($setting == 5) && do { ( ($x, $y, $z) = ( $x, $z, -$y) ); last FORWARD; }; }; }; #-------------------------- rotate from F or C settings to P or I ($do_tetr) and do { ($x, $y) = ($x-$y, $x+$y); #my ($a, $b) = ($$r_cell->{A}, $$r_cell->{B}); #$$r_cell -> make(A=>$a/sqrt(2), B=>$b/sqrt(2)); #($$r_cell->{A}, $$r_cell->{B}) = # ($$r_cell->{A}/sqrt(2), $$r_cell->{B}/sqrt(2)); }; ## ----- evaluate the coordinates safely ## see `perldoc Safe' for details my $message = $$Xray::Xtal::strings{tainted_sgdb} . $/; ## my $cpt = new Safe; ## ## need to load $x, $y, $z into the safe compartment ## $ {$cpt->varglob('x')} = $x; ## $ {$cpt->varglob('y')} = $y; ## $ {$cpt->varglob('z')} = $z; #print join(" ", $x, $y, $z, $/); #---------------------------- loop over all symmetry operations foreach my $position (@{ $$Xray::Xtal::r_space_groups{$group}{$positions} }) { my $i = 0; my ($xpos, $ypos, $zpos) = ( $$position[0], $$position[1], $$position[2] ); foreach ($xpos, $ypos, $zpos) { ## the regex is intended to be an exhaustive list of characters ## found in the symmetry part of the space groups database. ## This is not bomber security as it is possible to, say, ## somehow alias "y56z-3" to "rm -rf ~". But I think this will ## foil the casual black hat. ($_ =~ /([^-1-6xyzXYZ+\$\/])/) and Xray::Xtal::trap_error("$message\nfirst bad character: $1$/", 0); }; ($xpos, $ypos, $zpos) = map {eval $_} ($xpos, $ypos, $zpos); ##print join(" ", $xpos, $ypos, $zpos, $/); my @f = @$position; # store formulas for this position map {s/\$//g} @f; # remove dollar sign map {s/([xyz])/$1$utag/g} @f; # append unique tag ## $ {$cpt->varglob('xx')} = $cpt->reval($xpos); ## $ {$cpt->varglob('yy')} = $cpt->reval($ypos); ## $ {$cpt->varglob('zz')} = $cpt->reval($zpos); ## ($xpos, $ypos, $zpos) = ($ {$cpt->varglob('xx')}, ## $ {$cpt->varglob('yy')}, ## $ {$cpt->varglob('zz')} ); ## test_safe_return($message, $xpos, $ypos, $zpos); ## ----- end of safe evaluation my ($xposi, $yposi, $zposi) = ($xpos, $ypos, $zpos); #-------------------------- permute back from alt. settings (orthorhombic) ($do_ortho) && do { ($setting == 1) && (($xposi, $yposi, $zposi) = ( $yposi, $xposi,-$zposi)); ($setting == 2) && (($xposi, $yposi, $zposi) = ( $zposi, $xposi, $yposi)); ($setting == 3) && (($xposi, $yposi, $zposi) = (-$zposi, $yposi, $xposi)); ($setting == 4) && (($xposi, $yposi, $zposi) = ( $yposi, $zposi, $xposi)); ($setting == 5) && (($xposi, $yposi, $zposi) = ( $xposi,-$zposi, $yposi)); }; # need to rectify formulas for orthorhombic settings #-------------------------- permute back to F or C settings from P or I #($do_tetr) and ($x, $y) = ($x-$y, $x+$y); #-------------------------- canonicalize and push onto list ($xposi, $yposi, $zposi) = (&canonicalize_coordinate($xposi), &canonicalize_coordinate($yposi), &canonicalize_coordinate($zposi)); push @list, [$xposi, $yposi, $zposi, @f]; #-------------------------- do Bravais translations while ($i < $#{$bravais}) { ($xposi, $yposi, $zposi) = ($xpos+$$bravais[$i], $ypos+$$bravais[$i+1], $zpos+$$bravais[$i+2]); #------------------------ permute back from alt. settings (orthorhombic) ($do_ortho) && do { BACKWARD: { ($setting == 1) && do { (($xposi, $yposi, $zposi)=( $yposi, $xposi,-$zposi)); last BACKWARD; }; ($setting == 2) && do { (($xposi, $yposi, $zposi)=( $zposi, $xposi, $yposi)); last BACKWARD; }; ($setting == 3) && do { (($xposi, $yposi, $zposi)=(-$zposi, $yposi, $xposi)); last BACKWARD; }; ($setting == 4) && do { (($xposi, $yposi, $zposi)=( $yposi, $zposi, $xposi)); last BACKWARD; }; ($setting == 5) && do { (($xposi, $yposi, $zposi)=( $xposi,-$zposi, $yposi)); last BACKWARD; }; }; }; #-------------------------- canonicalize and push this bravais position ($xposi, $yposi, $zposi) = (&canonicalize_coordinate($xposi), &canonicalize_coordinate($yposi), &canonicalize_coordinate($zposi)); my @ff = @f; # append bravais translation to formulas map {$ff[$_] = $f[$_] . " + " . $$bravais[$i+$_]} (0 .. 2); push @list, [$xposi, $yposi, $zposi, @ff]; $i+=3; }; }; #---------------------------- Weed out repeats. my @form = (); my %seen = (); my @uniq = (); # see section 4.6, p.102, foreach my $item (@list) { # The Perl Cookbook, 1st edition #my $keya = sprintf "%7.5f", $$item[0]; chop $keya; #my $keyb = sprintf "%7.5f", $$item[1]; chop $keyb; #my $keyc = sprintf "%7.5f", $$item[2]; chop $keyc; my $keya = sprintf "%6.4f", $$item[0]; chop $keya; my $keyb = sprintf "%6.4f", $$item[1]; chop $keyb; my $keyc = sprintf "%6.4f", $$item[2]; chop $keyc; my $key = $keya . $keyb . $keyc; unless ($seen{$key}++) { push (@uniq, [@$item[0..2]]); push (@form, [@$item[3..5]]); }; }; #---------------------------- return an anonymous array $self -> {Positions} = [@uniq]; $self -> {Formulas} = [@form]; return $self; }; ## an unsafe string will result in an undefined value sub test_safe_return { my $message = shift(@_); my @list = @_; foreach my $item (@list) { (defined $item) || Xray::Xtal::trap_error("$message$/", 0); }; return 1; }; my @default_color_list = qw(black red blue green brown orange yellow cyan magenta grey); sub default_color { my ($self, $index) = (shift, shift||0); $index %= 10; return $default_color_list[$index]; }; =over 4 =item C<canonicalize_coordinate> This the subroutine is part of the Site package. It takes a fractional coordinate and returns it shifted into the first octant. This is not actually a method of the Site class, it is just a normal function. $coord = Xray::Xtal::Site::canonicalize_coordniate($coord); =back =cut sub canonicalize_coordinate { my $pos = $_[0]; return $pos if ($Xray::Xtal::Site::molecule == 1); $pos -= int($pos); # move to first octant ($pos < -1*EPSILON) && ($pos += 1); (abs($pos) < EPSILON) && ($pos = 0); SYM: { # positions of special symmetry if (abs($pos) < 0.00001) {($pos = 0); last SYM;} if (abs($pos-0.125) < 0.00001) {($pos = 1/8); last SYM;} if (abs($pos-0.1666) < 0.00001) {($pos = 1/6); last SYM;} if (abs($pos-0.25) < 0.00001) {($pos = 1/4); last SYM;} if (abs($pos-0.3333) < 0.00001) {($pos = 1/3); last SYM;} if (abs($pos-0.375) < 0.00001) {($pos = 3/8); last SYM;} if (abs($pos-0.5) < 0.00001) {($pos = 1/2); last SYM;} if (abs($pos-0.625) < 0.00001) {($pos = 5/8); last SYM;} if (abs($pos-0.6666) < 0.00001) {($pos = 2/3); last SYM;} if (abs($pos-0.75) < 0.00001) {($pos = 3/4); last SYM;} if (abs($pos-0.8333) < 0.00001) {($pos = 5/6); last SYM;} if (abs($pos-0.875) < 0.00001) {($pos = 7/8); last SYM;} if (abs($pos-1) < 0.00001) {($pos = 0); last SYM;} }; return $pos; }; 1; package Xray::Xtal; 1; # Autoload methods go after =cut, and are processed by the autosplit program. __END__ =head1 INTERPRETING SPACE GROUP SYMBOLS You may specify space group symbols in a variety of ways. When presented with a possible symbol, the Xtal module will first clean the symbol up by adding and/or removing whitespace then by trying each of the following ways of interpreting the symbol. =over 4 =item 1. A standard symbol from the 1995 edition of the International Tables for Crystallography. For example, the group for the cubic perovskite structure is C<P m -3 m>. =item 2. A Schoenflies symbol. The Scoenflies symbol for C<P m -3 m> is C<O_1^h>. =item 3. A symbol from the 1935 edition of the International tables. The 1935 symbol for C<P m -3 m> is C<P m 3 m>. =item 4. The number for the entry of the space group in the International Tables. The number for C<P m -3 m> is 221. =item 5. The full symbol. For C<P m -3 m> this is C<P 4/m -3 2/m>. =item 6. An alternative symbol. See L<"LOW SYMMETRY SPACE GROUPS"> for details. =item 7. A shorthand phrase, such as C<fcc> for C<F m -3 m>. See (somewhere) for a complete list of shorthand phases. =item 8. A short symbol for a monoclinic space group. See L<"LOW SYMMETRY SPACE GROUPS"> for details. =back Since whitespace in the symbol is regularized, you can usually include or omit whitespace in any fashion. For example C<pm3m> and C<P m -3 m> both come out as C<P m -3 m>, just as you would expect. A space group is specified using the C<make> method from the Cell class. When this is done the original symbol is stored in the Given_group attribute of the Cell object and the standard symbol interpreted from it is stored in the Space_group attribute. If the given symbol cannot be interpretted, the Space_group attribute is set to 0. In the future, more flexibility may be added to the space group symbol interpretation scheme, including full symbols for alternate settings and more obsolete notation. I am open to suggestions. =head1 LOW SYMMETRY SPACE GROUPS There is a more complete discussion of low symmetry groups in the Atoms document. Here are the highlights: =head2 Monoclinic Space Groups Monoclinic groups can be quite confusing for the user. Because any of the three angles can be the unique (acute or obtuse rather than right) angle and because there are three possible settings for the cell, the standard symbol can be ambiguous. In that case, using the full symbol or the short monoclinic symbol would break the ambiguity and allow the make method to correctly assign the space group. An example would help illustrate this. In "Structural phase diagram of La(1-x)Sr(x)MnO(3+delta): Relationship to magnetic and transport properties." by J.F. Mitchell et al, Phys. Rev. B54, no. 9, (1996), pp./ 6172-6183 the monoclinic structure for room temperature LnMnO3 is given in Table IV. The space group is given as C<P 21/c> and the setting is given as C<P 1 21/n 1>. Specifying the space group symbol will result in the wrong application of symmetries when the Contents attribute of the cell is filled. Specifying the full symbol for that setting will work correctly. The shorthand C<P 21/n> will also result in a correct applciation of symmetries. In the Atoms document, there is a complete list of symbols recognized by Atoms, including all the short and full symbols for the different settings of monoclinic groups. It is essential to always use site coordinates and unique angles appropriate to the symbol (and vice versa). In the strange case of crystal data in a monoclinic setting but with the unique angle equal to 90, it is necessary to specify the unique angle like so $cell -> make(Angle=>'beta') Without this, there is no way for the Cell class to know which setting to use. =head2 Orthorhombic Space Groups You may use any setting of an orthorhombic crystal, although it is up to you to be sure that the unique coordinates are appropriate to that setting. Atoms has no way of checking that! =head2 Tetragonal Space Groups F and C centered tetragonal cells are handled transparently by Atoms. If you find a literature reference using one of these, you can usually use the crystal data given in the article as written. =head2 Rhombohedral Space Groups You can specify either hexagonal or rhombohedral parameters for rhombohedral space groups. For the hexagonal representation, you must specify C<a> and C<b> and C<c>, C<alpha>, C<beta>, and C<gamma> will be set correctly by the C<make> method. For the rhombohedral representation, you must specify C<a> and C<alpha> and the rest will be set appropriately. =head1 CHANGE LOG =over 4 =item * Apr 26 2004: fixed the shift vector for space group #129. (thanks to Pieter Glatzel) =back =head1 BUGS Surely there are plenty. Send me email if you find any. =head1 AUTHOR Bruce Ravel <bruce@phys.washington.edu> http://feff.phys.washington.edu/~ravel/software/ =head1 SEE ALSO The documentation that comes with the Atoms package. =cut ## Local Variables: ## time-stamp-line-limit: 25 ## End: �����������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/lib/����������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�015124� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/lib/atomsrc.en������������������������������������������������������������0000644�0001750�0001750�00000011060�10754410751�017075� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- mode: cperl -*- # Language file generation tool, version 1.9 ###################################################################### ## Atoms language configuration file ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for atoms or for tkatoms. ## This file is read after atoms starts running. The contents of this ## file are used to fill in labels on the screen, messages in help ## balloons, and other uses of text in the programs. ## ## To make another language file, copy this file to "(tk)atomsrc.??" ## where ?? is a two letter symbol for your language. Translate all ## of the hash values (but NOT the keys) and add an entry to the ## %languages hash in Atoms.pm for the new language. And please send ## your translation to Bruce Ravel <ravel@phys.washingon.edu> so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example from the "help" hash. Pardon my crappy language ## skills. Note that the key doesn't get translated, only the value -- ## that is very important! ## ## English: ## 'add' => ## "Add one more site to the list of unique crystallographic sites", ## ## Spanish: ## 'add' => ## "Ponga un otro sitio en la lista de sitios crystalograficos", ## ## French: 'add' => ## "Placez une autre site au liste des uniques sites cristalographiques", #################################################################### ## code: $messages = { 'calculating_dafs' => 'Calculating the anomalous diffraction simulation', 'bad_edge' => 'The absorption edge must be one of K, L1-3, M1-5, N1-7, O-17, or P1-3. The edge has been reset to K.', 'deprecated' => 'No longer a keyword in Atoms', 'no_directory' => 'could not read directory:', 'at_line' => 'at line', 'unknown_keyword' => 'Unknown keyword', 'file' => 'file', 'writing' => 'Writing file to', 'at_site' => 'at site', 'unknown_core' => 'is not one of the unique atoms.', 'not_an_element' => 'is not an element symbol', 'not_a_group' => 'You have specified an unknown space group symbol.', 'basis' => 'Not doing "basis" lists at this time', 'adb_unknown' => 'You requested an unknown ADB file', 'no_reflection' => 'You did not specify a reflection.', 'no_template' => 'could not open template file', 'tainted_atoms' => ' Atoms detected tainted data among the atom coordinates', 'cannot_write' => 'could not write to', 'line' => 'line', 'rmax' => 'The cluster size "rmax" must be a positive number. Resetting "rmax" to its default value.', 'dopants' => 'The "dopants" keyword is not currently supported', 'no_atp' => 'No such atp file:', 'title' => 'title', 'require_fp' => 'You must select an absorption data resource which supplies f\'. Henke, Chantler, and Sasaki are your choices.', 'all_gases' => 'The fill gas percentages must sum to a value between 0 and 1. All three will be reset to 0.', 'no_sites' => 'No sites were found in', 'make_error' => 'takes an even number of arguments', 'tainted_vector' => ' Atoms detected tainted data among the vector coordinates', 'no_core' => 'You did not specify a central atom using the "core" keyword.', 'invalid_input' => 'not a valid input file for Atoms.', 'one_gas' => 'This must be between 0 and 1 -- reset to 0.' }; 1; ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/lib/xtalrc.en�������������������������������������������������������������0000644�0001750�0001750�00000011517�10750156415�016731� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- mode: cperl -*- # Xtal.pm language file generation tool, version 1.1 ###################################################################### ## Xtal.pm language configuration file ## copyright (c) 2000 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for Xtal.pm. This file is ## read after atoms starts running. The contents of this file are ## used is messages generated by Xtal.pm. ## ## To make another language file, copy this file to "xtalrc.??" where ## ?? is a two letter symbol for your language. Translate all of the ## hash values (but NOT the keys) and add an entry to the %languages ## hash in the language file for the new language. And please send ## your translation to Bruce Ravel <ravel@phys.washingon.edu> so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example. Pardon my crappy language skills. Note that ## the key doesn't get translated, only the value -- that is very ## important! ## ## English: ## 'not_a_group' => ## 'You have specified an unknown space group symbol.', ## ## Spanish: ## 'not_a_group' => ## 'Ud ha specificado un grupo de simetria inconecido.' ## ## French: ## 'not_a_group' => ## 'Vous avez specifie une groupe de symmetrie inconnu.' #################################################################### ## code: $Xray::Xtal::strings = { 'not_valid' => 'is not a valid space group symbol.', 'trigonal_desc' => 'Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.', 'not_a_group' => 'You have specified an unknown space group symbol.', 'cubic' => 'cubic', 'hexagonal_desc' => 'Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.', 'caution' => 'caution', 'these_sites' => 'These sites:', 'trigonal' => 'trigonal', 'monoclinic_desc' => 'Monoclinic cells have all unequal axes and one non-right angle.', 'occupied' => 'generate one or more common positions and their occupancies sum to more than 1.', 'tainted_sgdb' => 'Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography database has been corrupted and should be reinstalled.', 'fatal_error' => 'Fatal error(s) in cell parameters.', 'error' => 'ERROR!', 'warning' => 'warning', 'cell_check' => 'The axis lengths and angles specified are not appropriate for the given space group.', 'monoclinic_unknown' => 'Unknown setting for a monoclinic cell.', 'rhonbohedral_desc' => 'Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.', 'tetragonal_desc' => 'Tetragonal cells have x=y<>z and all angles = 90.', 'warn_shift' => 'appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:', 'triclinic_desc' => 'Triclinic cells have all unequal axes and angles.', 'tetragonal' => 'tetragonal', 'hexagonal' => 'hexagonal', 'site_occ' => 'Site occupancies must be between 0 and 1', 'triclinic' => 'triclinic', 'monoclinic' => 'monoclinic', 'orthorhombic_desc' => 'Orthorhombic cells have unequal axes and all angles = 90.', 'cubic_desc' => 'Cubic cells have equal axes and all angles = 90.', 'positive' => 'must be positive', 'orthorhombic' => 'orthorhombic' }; 1; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/Tk/�����������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�014734� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/Tk/SGB.pm�����������������������������������������������������������������0000755�0001750�0001750�00000075333�10750156415�015702� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w ###################################################################### ## Space Group Browser for TkAtoms using Atoms version 3.0beta9 ## copyright (c) 1999 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## $Id: SGB.pm,v 1.3 1999/05/19 22:23:25 bruce Exp $ ###################################################################### ## ## This is a perl module supplying the space group browser widget. ## This was developed for use with TkAtoms. ## ## To use the space group browser, insert this in the appropriate ## place in the main program: ## use Xray::Tk::SGB; ## $browser = $top -> SGB(-SpaceWidget=>\$space_field); ## $browser -> configure(@sgb_args); ## $browser -> Show; ## ## $top is the top level widget. \$space_field is a reference to the ## widget into which the browser should insert a space group symbol. ## Typically this is an Entry widget. ## ###################################################################### ## ## To do: ## ###################################################################### ## Code: =head1 NAME Xray::Tk::SGB - A widget for browsing space group symbols =head1 DESCRIPTION This widget is composite of a Text field, and Entry field, and two Buttons which supply as simple textual browsing mechanism for exploring space group symbols. In a typical use, it is hooked up to an Entry widget in a perl/Tk application so that a space group symbol can be specified in the application with the click of a mouse. =head1 SYNOPSIS use Tk; use Xray::Xtal; use Xray::Tk::SGB; $browser = $top -> SGB(-SpaceWidget=>\$space_field); $browser -> configure(@sgb_args); $browser -> Show; Configuration parameters are described below. =head1 METHODS The only non-standard method is C<Show>, which is used to actually display the browser on your screen. C<Show> always returns 0; =head1 CONFIGURATION OPTIONS =over 4 =item -SpaceWidget This is a reference to a widget, typically an Entry widget, into which the browser will insert space group symbols. If this is undefined or not a reference to a widget, then the Mouse-1 action of the browser is disabled. =item -sgbActive The color of active text in the browser. =item -sgbGroup The color used for particular emphasis of active text. =item -button Background color of the button. =item -buttonActive Active color of the buttons. Also the color of the text in the statusbar. =item -buttonLabel Color of the text on the buttons. =item -buttonFont The font to use on the button. =item -sgbFont The font to use in the text and status areas of the browser. This looks best if it is a fixed width font. =back Other properties, such as C<-foreground> are inherited and may be configured. =head1 INTERNATIONALIZATION All of the text displayed in the SGB widget can be customized using configure. The primary purpose of this is to allow the use of other languages in the SGB widget. The following list shows the configure switch and its default value. You should play around with SGB before translating or otherwise changing them so you can see what each string is used for. =over 4 =item -dismiss Dismiss =item -back Back =item -restore Restore =item -Triclinic Triclinic =item -Monoclinic Monoclinic =item -Orthorhombic Orthorhombic =item -Tetragonal Tetragonal =item -Trigonal Trigonal =item -Hexagonal Hexagonal =item -Cubic Cubic =item -MouseLInsert Mouse-1 to insert this symbol. =item -MouseLDisplay Mouse-1 to display space group =item -MouseADisplay Any mouse button for groups of this class. =item -RestoreMsg Restore the initial symbol: =item -DismissMsg Dismiss the space group browser. =item -Groups groups =item -MouseLR Mouse-1=insert Mouse-3=describe =item -BackScreen Return to the previous screen. =item -Number Number =item -NumberDesc Space group index from ITC =item -Schoenflies Schoenflies =item -SchoenfliesDesc Schoenflies notation =item -Full Full symbol =item -FullDesc Symbol denoting complete symmetries =item -NewSymbol New symbol =item -NewSymbolDesc Symbol using \"e\" for the glide plane =item -Thirtyfive 1935 symbol =item -ThirtyfiveDesc Symbol from the 1935 edition of ITXC =item -Shorthand Shorthand =item -ShorthandDesc Special strings recognized by Atoms =item -Settings Settings =item -SettingsDesc Symbols for alternate settings =item -Short Short symbols =item -ShortDesc Short symbols for alternate settings =item -TopTop Select a crystal class to display all space groups within that class. =item -ViewCurrent View current group: =item -ClassTop Space group listing: =item -GroupTop Various symbols which may be used to describe space group: =item -Note Note: =item -SettingsMon The first three settings are for the b axis and beta angle unique. The next three are for the c axis and gamma angle unique. The final three are for the a axis and alpha angle unique. Within each group, the three choices are the possible choices of axes. Atoms has no a priori way of knowing the correct setting for your data. =item -SettingsOrt The five additional settings correspond to the five additional ways of setting a coordinate system in 3-space. They correspond to permutations of ba-c, cab, -cba, bca, and a-cb away from the standard setting, abc. Atoms has no a priori way of knowing the correct setting for your data. =item -SettingsTet C and F centered tetragonal cells are related to the standard cells by a 45 degree rotation in ab plane and a doubling of the cell volume. Atoms has no a priori way of knowing the correct setting for your data. =item -SettingsRho You may use the rhombohedral parameters, in which case you must specify a and alpha. You may also use the trigonal parameters in which case you must specify a and c. The trigonal representation has three times the volume of the rhombohedral representation. Atoms has no a priori way of knowing the correct setting for your data. =back =head1 USING THE SPACE GROUP BROWSER Use of the browser is pretty straight forward because the status bar at the bottom of the widget always informs the user about what actions are available. The opening panel displays the seven crystal classes. The names of the crystal classes are active text. Clicking any mouse button on a crystal class will display a list of all space groups in that class. If the widget specified by C<-SpaceWidget> is displaying a valid group symbol, then that symbol will be displayed as active text. Clicking Mouse-1 one on that symbol will jump to the panel describing that symbol. The second panel displays lists of space groups divided by crystal class. The index of the group (as indexed in the International Tables of Crystallography) and the canonical (Hermann-Maguin) space group symbol are shown. The space group symbols are active text. Clicking Mouse-1 will insert that symbol into the widget given by C<-SpaceWidget>. Clicking Mouse-3 will display information about that group. The last panel is the space group description. It shows all symbols recognized as describing that group by the database in C<Xray::Xtal>, which is use-ed by C<Xray::Tk::SGB>. Clicking Mouse-1 on any active text will insert that symbol into the widget given by C<-SpaceWidget>. At the bottom of the widget are three buttons. The C<back> button causes the previous panel to be displayed. The C<restore> is only active if the widget given by C<-SpaceWidget> contains a symbol. If so, pressing it will restore that widget to its initial value. The C<dismiss> button destroys the SGB widget. =head1 TO DO =over 4 =item * The interaction of SGB(), configure(), and Show() is not as smooth as it should be. =back =head1 Author Bruce Ravel <ravel@phys.washington.edu> (c) 1999 http://feff.phys.washington.edu/~ravel/software/ http://feff.phys.washington.edu/~ravel/software/atoms/ This code is distributed with Atoms and may be redistributed under the same terms as Atoms, which are the same terms as Perl itself. =cut package Xray::Tk::SGB; require 5.002; use Tk; use Tk::Balloon; use Carp; use strict; use Xray::Xtal; @Xray::Tk::SGB::ISA = qw(Tk::Toplevel); Tk::Widget->Construct('SGB'); $Xray::Tk::SGB::VERSION = '0.03'; my ($sg_back_button, $sg_dismiss_button, $sg_restore_button, $sg_t, $sg_status, $sg_balloon, $sg_space_widget, $sg_cache); my %sgb_top_hints; # SGB object constructor. Uses `new' method from base class # to create object container then creates the dialog toplevel. sub Populate { my($sgb, @args) = @_; $sgb -> SUPER::Populate(@args); ##print $sgb->class, $/; $sgb -> resizable(0,0); $sgb -> title("Space Group Browser"); $sgb -> iconname("Space Group Browser"); $sgb -> bind('<Control-q>' => sub{$sgb->withdraw}); $sgb -> bind('<Control-d>' => sub{$sgb->withdraw}); $sgb -> protocol(WM_DELETE_WINDOW => sub{$sgb->withdraw}); ## fill it up with widgets $sg_t = $sgb->Scrolled(qw/Text -setgrid true -width 50 -height 30 -wrap word -scrollbars e/) -> pack(); $sg_t -> Subwidget("yscrollbar") -> configure(-background=>$sg_t->cget('-background')); $sg_t->tag(qw/configure bold -font/, $sgb->cget('-sgbFont') ); &disable_mouse3($sg_t->Subwidget('text')); $sg_t->tag(qw/configure margins -lmargin1 6m -lmargin2 6m -rmargin 10m/); $sg_t->tag('bind', 'unhint', '<Any-Leave>' => sub {$sg_status -> delete(qw/0 end/)} ); $sg_status = $sgb->Entry(qw/-width 50 -borderwidth 1 -relief sunken/) -> pack(); $sg_balloon = $sgb -> Balloon(-borderwidth=>0, -initwait=>0, -state=>'status', -statusbar=>$sg_status, ); $sg_restore_button = $sgb -> Button(-command => \&sg_restore_symbol) -> pack(-side=>'left', -padx=>4,); $sg_restore_button -> configure(-state=>'disabled'); $sg_back_button = $sgb -> Button() -> pack(-side=>'left', -padx=>4,); $sg_dismiss_button = $sgb -> Button(-command => sub{$sgb->withdraw}) -> pack(-side=>'right', -padx=>4,); $sgb->Advertise(text_area => $sg_t); $sgb->Advertise(status_area => $sg_status); $sgb->Advertise(dimiss_button => $sg_dismiss_button); $sgb->Advertise(back_button => $sg_back_button); $sgb->Advertise(restore_button => $sg_restore_button); $sgb -> ConfigSpecs( -sgbActive => ['PASSIVE', undef, undef, '#0000ff'], # blue -sgbGroup => ['PASSIVE', undef, undef, '#9400d3'], # darkviolet -button => ['PASSIVE', undef, undef, $sg_back_button->cget('-background')], -buttonActive => ['PASSIVE', undef, undef, $sg_back_button->cget('-activebackground')], -buttonLabel => ['PASSIVE', undef, undef, $sg_back_button->cget('-activeforeground')], -buttonFont => ['PASSIVE', undef, undef, $sg_back_button->cget('-font')], -sgbFont => ['PASSIVE', undef, undef, $sg_t->cget('-font')], -dismiss => ['PASSIVE', undef, undef, 'Dismiss'], -back => ['PASSIVE', undef, undef, 'Back'], -restore => ['PASSIVE', undef, undef, 'Restore'], -SpaceWidget => ['PASSIVE', undef, undef, undef], -Triclinic => ['PASSIVE', undef, undef, 'Triclinic'], -Monoclinic => ['PASSIVE', undef, undef, 'Monoclinic'], -Orthorhombic => ['PASSIVE', undef, undef, 'Orthorhombic'], -Tetragonal => ['PASSIVE', undef, undef, 'Tetragonal'], -Trigonal => ['PASSIVE', undef, undef, 'Trigonal'], -Hexagonal => ['PASSIVE', undef, undef, 'Hexagonal'], -Cubic => ['PASSIVE', undef, undef, 'Cubic'], -MouseLInsert => ['PASSIVE', undef, undef, 'Mouse-1 to insert this symbol.'], -MouseLDisplay => ['PASSIVE', undef, undef, 'Mouse-1 to display space group'], -MouseADisplay => ['PASSIVE', undef, undef, 'Any mouse button for groups of this class.'], -RestoreMsg => ['PASSIVE', undef, undef, 'Restore the initial symbol: '], -DismissMsg => ['PASSIVE', undef, undef, 'Dismiss the space group browser.'], -Groups => ['PASSIVE', undef, undef, 'groups'], -MouseLR => ['PASSIVE', undef, undef, 'Mouse-1=insert Mouse-3=describe'], -BackScreen => ['PASSIVE', undef, undef, 'Return to the previous screen.'], -Number => ['PASSIVE', undef, undef, 'Number'], -NumberDesc => ['PASSIVE', undef, undef, 'Space group index from ITC'], -Schoenflies => ['PASSIVE', undef, undef, 'Schoenflies'], -SchoenfliesDesc => ['PASSIVE', undef, undef, 'Schoenflies notation'], -Full => ['PASSIVE', undef, undef, 'Symbol denoting complete symmetries'], -FullDesc => ['PASSIVE', undef, undef, 'Full symbol'], -NewSymbol => ['PASSIVE', undef, undef, 'New symbol'], -NewSymbolDesc => ['PASSIVE', undef, undef, 'Symbol using \"e\" for the glide plane'], -Thirtyfive => ['PASSIVE', undef, undef, '1935 symbol'], -ThirtyfiveDesc => ['PASSIVE', undef, undef, 'Symbol from the 1935 edition of ITXC'], -Shorthand => ['PASSIVE', undef, undef, 'Shorthand'], -ShorthandDesc => ['PASSIVE', undef, undef, 'Special strings recognized by Atoms'], -Settings => ['PASSIVE', undef, undef, 'Settings'], -SettingsDesc => ['PASSIVE', undef, undef, 'Symbols for alternate settings'], -Short => ['PASSIVE', undef, undef, 'Short symbols'], -ShortDesc => ['PASSIVE', undef, undef, 'Short symbols for alternate settings'], '-TopTop' => ['PASSIVE', undef, undef, 'Select a crystal class to display all space groups within that class.'], '-ViewCurrent' => ['PASSIVE', undef, undef, 'View current group:'], '-ClassTop' => ['PASSIVE', undef, undef, 'Space group listing:'], '-GroupTop' => ['PASSIVE', undef, undef, 'Various symbols which may be used to describe space group:'], '-Note' => ['PASSIVE', undef, undef, 'Note:'], '-SettingsMon' => ['PASSIVE', undef, undef, 'The first three settings are for the b axis and beta angle unique. The next three are for the c axis and gamma angle unique. The final three are for the a axis and alpha angle unique. Within each group, the three choices are the possible choices of axes. Atoms has no a priori way of knowing the correct setting for your data.'], '-SettingsOrt' => ['PASSIVE', undef, undef, 'The five additional settings correspond to the five additional ways of setting a coordinate system in 3-space. They correspond to permutations of ba-c, cab, -cba, bca, and a-cb away from the standard setting, abc. Atoms has no a priori way of knowing the correct setting for your data.'], '-SettingsTet' => ['PASSIVE', undef, undef, 'C and F centered tetragonal cells are related to the standard cells by a 45 degree rotation in ab plane and a doubling of the cell volume. Atoms has no a priori way of knowing the correct setting for your data.'], '-SettingsRho' => ['PASSIVE', undef, undef, 'You may use the rhombohedral parameters, in which case you must specify a and alpha. You may also use the trigonal parameters in which case you must specify a and c. The trigonal representation has three times the volume of the rhombohedral representation. Atoms has no a priori way of knowing the correct setting for your data.'], #-foreground => ['ADVERTISED','foreground','Foreground','black'], #-background => ['DESCENDANTS','background','Background',undef], DEFAULT => ['text_area',undef,undef,undef] ); $sgb->Delegates('Construct' => $sg_t); } # end Dialog constructor # SGB object public method - finish configuring and display the browser. sub Show { my $sgb = $_[0]; %sgb_top_hints = ("Tri" => [$sgb->cget('-Triclinic'), 1, 2], "Mon" => [$sgb->cget('-Monoclinic'), 3, 15], "Ort" => [$sgb->cget('-Orthorhombic'), 16, 74], "Tet" => [$sgb->cget('-Tetragonal'), 75, 142], "Trg" => [$sgb->cget('-Trigonal'), 143, 167], "Hex" => [$sgb->cget('-Hexagonal'), 168, 194], "Cub" => [$sgb->cget('-Cubic'), 195, 230]); $sg_t -> configure(-font => $sgb->cget('-sgbFont')); $sg_t -> tag(qw/configure color1 -foreground/, $sgb->cget('-foreground') ); $sg_t -> tag(qw/configure color2 -foreground/, $sgb->cget('-sgbActive') ); $sg_t -> tag(qw/configure color3 -foreground/, $sgb->cget('-sgbGroup') ); $sg_t->tag('bind', 'hint_insert', '<Any-Enter>' => [\&hint, $sgb->cget('-MouseLInsert')]); $sg_status -> configure(-foreground => $sgb->cget('-buttonActive'), -font => $sgb->cget('-sgbFont')); $sg_dismiss_button -> configure( -text => $sgb->cget('-dismiss'), -foreground => $sgb->cget('-buttonLabel'), -background => $sgb->cget('-button'), -activeforeground => $sgb->cget('-buttonLabel'), -activebackground => $sgb->cget('-buttonActive'), -font => $sgb->cget('-buttonFont'),); $sg_balloon -> attach($sg_dismiss_button, -statusmsg=>$sgb->cget('-DismissMsg')); $sg_back_button -> configure( -text => $sgb->cget('-back'), -foreground => $sgb->cget('-buttonLabel'), -background => $sgb->cget('-button'), -activeforeground => $sgb->cget('-buttonLabel'), -activebackground => $sgb->cget('-buttonActive'), -font => $sgb->cget('-buttonFont'), -command => sub{1}); $sg_restore_button -> configure( -text => $sgb->cget('-restore'), -foreground => $sgb->cget('-buttonLabel'), -background => $sgb->cget('-button'), -activeforeground => $sgb->cget('-buttonLabel'), -activebackground => $sgb->cget('-buttonActive'), -font => $sgb->cget('-buttonFont'),); if (Exists($ {$sgb->cget('-SpaceWidget')})) { $sg_space_widget = $sgb->cget('-SpaceWidget'); unless ($$sg_space_widget -> get() =~ /^\s*$/) { $sg_restore_button -> configure(-state=>'normal'); $sg_cache ||= $$sg_space_widget -> get(); my $str = join(" ", $sgb->cget('-RestoreMsg'), $sg_cache); $sg_balloon -> attach($sg_restore_button, -statusmsg=>$str); }; }; &space_group_browser_top($sgb); return 0; }; ### private subroutines sub space_group_browser_top { my $sgb = $_[0]; my $str = ""; $sg_back_button -> configure(-state=>'disabled'); $sg_balloon -> detach($sg_back_button); $sg_t -> configure(-state=>'normal'); $sg_t -> delete(qw/1.0 end/); inswt($sg_t, "\n\n"); inswt($sg_t, $sgb->cget('-TopTop'), 'margins'); inswt($sg_t, "\n\n"); foreach my $class ("Tri", "Mon", "Ort", "Tet", "Trg", "Hex", "Cub") { $sg_t->tag('bind', 'hint'.$class, '<Any-Enter>' => [\&hint, $sgb->cget('-MouseADisplay')]); $sg_t->tag('bind', 'm1'.$class, '<1>' => [\&space_group_browser_class, $sgb, $class]); $sg_t->tag('bind', 'm2'.$class, '<2>' => [\&space_group_browser_class, $sgb, $class]); $sg_t->tag('bind', 'm3'.$class, '<3>' => [\&space_group_browser_class, $sgb, $class]); inswt($sg_t, " $sgb_top_hints{$class}->[0]", 'color2', 'hint'.$class, 'unhint', 'm1'.$class, , 'm2'.$class, 'm3'.$class); inswt($sg_t, " " x (15 - length($sgb_top_hints{$class}->[0]))); inswt($sg_t, "(" . $sgb->cget('-Groups') . " $sgb_top_hints{$class}->[1]-" . "$sgb_top_hints{$class}->[2])\n\n"); }; my $current_group; Exists($$sg_space_widget) and $current_group = $$sg_space_widget -> get(); if ($current_group) { my ($group, $foo) = Xray::Xtal::Cell::canonicalize_symbol($current_group); my $class; my $this = Xray::Xtal::Cell::describe_group($group); (exists $$this{number}) && do { my $index = $$this{number}; CLASS: { $class = "", last CLASS if ($index <= 0); $class = "Tri", last CLASS if ($index <= 2); $class = "Mon", last CLASS if ($index <= 15); $class = "Ort", last CLASS if ($index <= 74); $class = "Tet", last CLASS if ($index <= 142); $class = "Trg", last CLASS if ($index <= 167); $class = "Hex", last CLASS if ($index <= 194); $class = "Cub", last CLASS if ($index <= 230); $class = "" }; $sg_t->tag('bind', 'm1_current', '<1>' => [\&space_group_browser_group, $sgb, $group, $class]); $str = $sgb->cget('-MouseLDisplay') . " " . $current_group; $sg_t->tag('bind', 'hint_current', '<Any-Enter>' => [\&hint, $str]); inswt($sg_t, $sgb->cget('-ViewCurrent') . " ", qw/margins m1_current hint_current unhint/); inswt($sg_t, "$current_group", qw/margins color3 m1_current hint_current unhint/); }; }; $sg_t -> configure(-state=>'disabled'); }; sub space_group_browser_class { my $sgb = $_[1]; my $token = $_[2]; ##print "sgb ref: ", $sgb, $/, "token: ", $token, $/; my ($class, $first, $last) = @{$sgb_top_hints{$token}}; my @sg_list = &generate_sg_list; $sg_back_button -> configure(-state=>'normal', -command=>[\&space_group_browser_top, $sgb], ); $sg_balloon -> attach($sg_back_button, -statusmsg=>$sgb->cget('-BackScreen')); $sg_t -> configure(-state=>'normal'); $sg_t -> delete(qw/1.0 end/); inswt($sg_t, "\n " . $sgb->cget('-ClassTop') . " " . $class . "\n\n"); foreach my $i ($first .. $last) { my $this = $i-1; $sg_t->tag('bind', 'hintGroup'.$i, '<Any-Enter>' => [\&hint, sprintf("%-10s: ", $sg_list[$this]) . $sgb->cget('-MouseLR')]); $sg_t->tag('bind', 'm1_'.$i, '<1>' => [\&sg_browser_dispose, $sg_list[$this]]); $sg_t->tag('bind', 'm3_'.$i, '<3>' => [\&space_group_browser_group, $sgb, $sg_list[$this], $token]); inswt($sg_t, sprintf(" %3s: ", $i)); inswt($sg_t, sprintf("%-10s", $sg_list[$this]), qw/color2 unhint/, 'hintGroup'.$i, 'm1_'.$i, 'm3_'.$i); inswt($sg_t, "\n"); }; $sg_t -> configure(-state=>'disabled'); }; sub space_group_browser_group { my ($sgb, $group, $class) = ($_[1], $_[2], $_[3]); $sg_back_button -> configure(-state=>'normal', -command=>[\&space_group_browser_class, " ", $sgb, $class], ); $sg_balloon -> attach($sg_back_button, -statusmsg=>$sgb->cget('-BackScreen')); $sg_t -> configure(-state=>'normal'); $sg_t -> delete(qw/1.0 end/); inswt($sg_t, "\n"); inswt($sg_t, $sgb->cget('-GroupTop')); inswt($sg_t, " "); $sg_t->tag('bind', 'm1_canonical', '<1>' => [\&sg_browser_dispose, $group]); inswt($sg_t, $group, qw/color3 m1_canonical hint_insert unhint/); inswt($sg_t, "\n\n"); ## inswt($sg_t, " Atoms will usually interpret correctly symbols " . ## "entered without white space.\n\n"); my $this = Xray::Xtal::Cell::describe_group($group); ## insert fields from space groups hash which are scalar valued my %labels = ("number" => [$sgb->cget("-Number"), $sgb->cget("-NumberDesc")], "schoenflies" => [$sgb->cget("-Schoenflies"), $sgb->cget("-SchoenfliesDesc")], "full" => [$sgb->cget("-Full"), $sgb->cget("-FullDesc")], "new_symbol" => [$sgb->cget("-NewSymbol"), $sgb->cget("-NewSymbolDesc")], "thirtyfive" => [$sgb->cget("-Thirtyfive"), $sgb->cget("-ThirtyfiveDesc")], ); foreach my $field (qw/number schoenflies full new_symbol thirtyfive/) { next unless exists $$this{$field}; $sg_t->tag('bind', 'hint_'.$field, '<Any-Enter>' => [\&hint, $labels{$field}->[1]]); inswt($sg_t, sprintf(" %13s: ", $labels{$field}->[0]), 'hint_'.$field, 'unhint'); my $sym = $$this{$field}; $sg_t->tag('bind', 'm1_'.$field, '<1>' => [\&sg_browser_dispose, $sym]); inswt($sg_t, $sym, 'color2', 'm1_'.$field, 'hint_insert', 'unhint'); inswt($sg_t, "\n\n"); }; ## insert shorthand notation if (exists $$this{'shorthand'}) { $sg_t->tag('bind', 'hint_shorthand', '<Any-Enter>' => [\&hint, $sgb->cget('-ShorthandDesc')]); inswt($sg_t, sprintf(" %13s: ", $sgb->cget('-Shorthand')), 'hint_shorthand', 'unhint'); my $counter = 0; foreach my $sh (@{$$this{'shorthand'}}) { $counter and inswt($sg_t, " " x 17); ++$counter; $sg_t->tag('bind', 'm1_'.$sh, '<1>' => [\&sg_browser_dispose, $sh]); inswt($sg_t, $sh, 'color2', 'm1_'.$sh, 'hint_insert', 'unhint'); inswt($sg_t, "\n"); }; inswt($sg_t, "\n"); }; ## symbols for alternate settings if (exists $$this{'settings'}) { $sg_t->tag('bind', 'hint_settings', '<Any-Enter>' => [\&hint, $sgb->cget('-SettingsDesc')]); inswt($sg_t, sprintf(" %13s: ", $sgb->cget('-Settings')), 'hint_settings', 'unhint'); my $counter = 0; foreach my $sh (@{$$this{'settings'}}) { $counter and inswt($sg_t, " " x 17); ++$counter; $sg_t->tag('bind', 'm1_'.$counter, '<1>' => [\&sg_browser_dispose, $sh]); inswt($sg_t, $sh, 'color2', 'm1_'.$counter, 'hint_insert', 'unhint'); inswt($sg_t, "\n"); }; inswt($sg_t, "\n"); }; ## short symbols for alternate settings (monoclinic) if (exists $$this{'short'}) { $sg_t->tag('bind', 'hint_short', '<Any-Enter>' => [\&hint, $sgb->cget('-ShortDesc')]); inswt($sg_t, sprintf(" %13s: ", $sgb->cget('-Short')), 'hint_short', 'unhint'); my $counter = 0; foreach my $sh (@{$$this{'short'}}) { $counter and inswt($sg_t, " " x 17); ++$counter; $sg_t->tag('bind', 'm1_short_'.$counter, '<1>' => [\&sg_browser_dispose, $sh]); inswt($sg_t, $sh, 'color2', 'm1_short_'.$counter, 'hint_insert', 'unhint'); inswt($sg_t, "\n"); }; inswt($sg_t, "\n"); }; my %settings_explain = ("Mon" => $sgb->cget(-'SettingsMon'), "Ort" => $sgb->cget(-'SettingsOrt'), "Tet" => $sgb->cget(-'SettingsTet'), ); if (exists $$this{'settings'}) { inswt($sg_t, $sgb->cget('-Note')."\n", qw/bold/); inswt($sg_t, $settings_explain{$class}, qw/margins/); }; if ($group =~ /^r/i) { inswt($sg_t, $sgb->cget('-Note')."\n", qw/bold/); inswt($sg_t, $sgb->cget(-'SettingsRho'), qw/margins/); }; $sg_t -> configure(-state=>'disabled'); }; sub disable_mouse3 { my $text = $_[0]; my @swap_bindtags = $text->bindtags; $text -> bindtags([@swap_bindtags[1,0,2,3]]); $text -> bind('<Button-3>' => sub{$_[0]->break}); }; sub hint { $sg_status -> delete(qw/0 end/); $sg_status -> insert(0, $_[1]); }; sub inswt { # insert_with_tags # # The procedure below inserts text into a given text widget and applies # one or more tags to that text. The arguments are: # # w Window in which to insert # text Text to insert (it's inserted at the "insert" mark) # args One or more tags to apply to text. If this is empty then all # tags are removed from the text. # swiped from widget demo my($w, $text, @args) = @_; my $start = $w->index('insert'); $w->insert('insert', $text); foreach my $tag ($w->tagNames($start)) { $w->tagRemove($tag, $start, 'insert'); }; foreach my $i (@args) { $w->tagAdd($i, $start, 'insert'); }; }; # end inswt sub sg_restore_symbol { $$sg_space_widget -> delete(qw/0 end/); $$sg_space_widget -> insert(0, $sg_cache); }; sub sg_browser_dispose { ## local $| = 1; ## print $_[1], $/; ## print $$sg_space_widget, $/; if (Exists($$sg_space_widget)) { $$sg_space_widget -> delete(qw/0 end/); $$sg_space_widget -> insert(0, $_[1]); }; }; sub generate_sg_list { return ('p 1', 'p -1', 'p 2', 'p 21', 'c 2', 'p m', 'p c', 'c m', 'c c', 'p 2/m', 'p 21/m', 'c 2/m', 'p 2/c', 'p 21/c', 'c 2/c', 'p 2 2 2', 'p 2 2 21', 'p 21 21 2', 'p 21 21 21', 'c 2 2 21', 'c 2 2 2', 'f 2 2 2', 'i 2 2 2', 'i 21 21 21', 'p m m 2', 'p m c 21', 'p c c 2', 'p m a 2', 'p c a 21', 'p n c 2', 'p m n 21', 'p b a 2', 'p n a 21', 'p n n 2', 'c m m 2', 'c m c 21', 'c c c 2', 'a m m 2', 'a b m 2', 'a m a 2', 'a b a 2', 'f m m 2', 'f d d 2', 'i m m 2', 'i b a 2', 'i m a 2', 'p m m m', 'p n n n', 'p c c m', 'p b a n', 'p m m a', 'p n n a', 'p m n a', 'p c c a', 'p b a m', 'p c c n', 'p b c m', 'p n n m', 'p m m n', 'p b c n', 'p b c a', 'p n m a', 'c m c m', 'c m c a', 'c m m m', 'c c c m', 'c m m a', 'c c c a', 'f m m m', 'f d d d', 'i m m m', 'i b a m', 'i b c a', 'i m m a', 'p 4', 'p 41', 'p 42', 'p 43', 'i 4', 'i 41', 'p -4', 'i -4', 'p 4/m', 'p 42/m', 'p 4/n', 'p 42/n', 'i 4/m', 'i 41/a', 'p 4 2 2', 'p 4 21 2', 'p 41 2 2', 'p 41 21 2', 'p 42 2 2', 'p 42 21 2', 'p 43 2 2', 'p 43 21 2', 'i 4 2 2', 'i 41 2 2', 'p 4 m m', 'p 4 b m', 'p 42 c m', 'p 42 n m', 'p 4 c c', 'p 4 n c', 'p 42 m c', 'p 42 b c', 'i 4 m m', 'i 4 c m', 'i 41 m d', 'i 41 c d', 'p -4 2 m', 'p -4 2 c', 'p -4 21 m', 'p -4 21 c', 'p -4 m 2', 'p -4 c 2', 'p -4 b 2', 'p -4 n 2', 'i -4 m 2', 'i -4 c 2', 'i -4 2 m', 'i -4 2 d', 'p 4/m m m', 'p 4/m c c', 'p 4/n b m', 'p 4/n n c', 'p 4/m b m', 'p 4/m n c', 'p 4/n m m', 'p 4/n c c', 'p 42/m m c', 'p 42/m c m', 'p 42/n b c', 'p 42/n n m', 'p 42/m b c', 'p 42/m n m', 'p 42/n m c', 'p 42/n c m', 'i 4/m m m', 'i 4/m c m', 'i 41/a m d', 'i 41/a c d', 'p 3', 'p 31', 'p 32', 'r 3', 'p -3', 'r -3', 'p 3 1 2', 'p 3 2 1', 'p 31 1 2', 'p 31 2 1', 'p 32 1 2', 'p 32 2 1', 'r 3 2', 'p 3 m 1', 'p 3 1 m', 'p 3 c 1', 'p 3 1 c', 'r 3 m', 'r 3 c', 'p -3 1 m', 'p -3 1 c', 'p -3 m 1', 'p -3 c 1', 'r -3 m', 'r -3 c', 'p 6', 'p 61', 'p 65', 'p 62', 'p 64', 'p 63', 'p -6', 'p 6/m', 'p 63/m', 'p 6 2 2', 'p 61 2 2', 'p 65 2 2', 'p 62 2 2', 'p 64 2 2', 'p 63 2 2', 'p 6 m m', 'p 6 c c', 'p 63 c m', 'p 63 m c', 'p -6 m 2', 'p -6 c 2', 'p -6 2 m', 'p -6 2 c', 'p 6/m m m', 'p 6/m c c', 'p 63/m c m', 'p 63/m m c', 'p 2 3', 'f 2 3', 'i 2 3', 'p 21 3', 'i 21 3', 'p m -3', 'p n -3', 'f m -3', 'f d -3', 'i m -3', 'p a -3', 'i a -3', 'p 4 3 2', 'p 42 3 2', 'f 4 3 2', 'f 41 3 2', 'i 4 3 2', 'p 43 3 2', 'p 41 3 2', 'i 41 3 2', 'p -4 3 m', 'f -4 3 m', 'i -4 3 m', 'p -4 3 n', 'f -4 3 c', 'i -4 3 d', 'p m -3 m', 'p n -3 n', 'p m -3 n', 'p n -3 m', 'f m -3 m', 'f m -3 c', 'f d -3 m', 'f d -3 c', 'i m -3 m', 'i a -3 d' ); }; 1; �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/CHANGES�������������������������������������������������������������������0000644�0001750�0001750�00000000401�10312312730�015307� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ Sep 15 2005 * added fix_ipots to ATP.pm in an attempt to fix the long-standing missing ipot problem. Jul 30 2004 * in calculation of corrections, handle zero values for xsec and delta in ATP.pm * fixed a bug in the atp search path in ATP.pm ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/space_groups.db.PL��������������������������������������������������������0000755�0001750�0001750�00000402102�11017623156�017650� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#! /usr/bin/perl -w ###################################################################### ## This program is copyright (c) 1998, 1999 Bruce Ravel ## <ravel@phys.washington.edu> ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## Time-stamp: <07/02/10 17:06:07 bruce> ###################################################################### ## ## This program write the space groups data to a database file using ## either the MLDBM module with Storable serializing, DB_File format, ## and portable byte ordering. The database filename is ## space_groups.db. ## ## This is perhaps the world's most boring program. It has all of ## three lines. It imports the MLDBM module, sets a variable, then ## writes the contents of that variable to disk. Ho hum. ## ## See the documentation of the Xtal module for details about using ## the contents of this database. ## ## I intend that this program be run once at install time to create ## the database. After that it should only be necessary to rerun ## this program if the database in this file is updated. ## ## Each entry of %space_groups looks rather like this: ## "" => { ## number => , number in table ## schoenflies => "_^", Schoenflies notation ## full => "", full Hermann-Maguin notation ## settings => [ ba-c, cab, -cba, bca, a-cb], orthorhombic permutations ## shiftvec => [ ], vector for groups with two origins ## new_symbol => "", double glide plane symbol, cf. sec 1.3 ## thirtyfive => "", symbols from the 1935 edition ## positions => [ internal symmetries ## [$x, $y, $z], ## ], ## rhombohedral=> [ internal symmetries, rhombohedral ## [$x, $y, $z], ## ], ## }, ###################################################################### ## Code: use File::Spec; ##Storable: use Storable qw/nstore/; ##end Storable: ##MLDBM: ## use MLDBM qw(DB_File Storable); ## use Fcntl; ##end MLDBM: my $version = 1.7; $| = 1; print "Space group database generation tool $version$/"; print " Munching on space group database.\n"; my %space_groups = ( 'version' => $version, ## triclinic groups 'p 1' => { number => 1, schoenflies => 'c_1^1', positions => [['$x', '$y', '$z']] }, 'p -1' => { number => 2, schoenflies => 'c_i^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '-$z']] }, ## monoclinic groups 'p 2' => { number => 3, schoenflies => 'c_2^1', settings => ['p 1 2 1', 'p 1 1 2', 'p 2 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z']] }, 'p 21' => { number => 4, schoenflies => 'c_2^2', settings => ['p 1 21 1', 'p 1 1 21', 'p 21 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '-$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2']], a_unique => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '-$z']] }, 'c 2' => { number => 5, schoenflies => 'c_2^3', short => ['c 2', 'a 2', 'i 2', 'a 2', 'b 2', 'i 2', 'b 2', 'c 2', 'i 2'], settings => ['c 1 2 1', 'a 1 2 1', 'i 1 2 1', 'a 1 1 2', 'b 1 1 2', 'i 1 1 2', 'b 2 1 1', 'c 2 1 1', 'i 2 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z']] }, 'p m' => { number => 6, schoenflies => 'c_s^1', settings => ['p 1 m 1', 'p 1 1 m', 'p m 1 1'], b_unique => [['$x', '$y', '$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['-$x', '$y', '$z']] }, 'p c' => { number => 7, schoenflies => 'c_s^2', # note that the short notation is ambiguous short => ['p c', 'p n', 'p a', 'p a', 'p n', 'p b', 'p b', 'p n', 'p c'], settings => ['p 1 c 1', 'p 1 n 1', 'p 1 a 1', 'p 1 1 a', 'p 1 1 n', 'p 1 1 b', 'p b 1 1', 'p n 1 1', 'p c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['-$x', '$y', '$z+1/2']] }, 'c m' => { number => 8, schoenflies => 'c_s^3', # note that the short notation is ambiguous short => ['c m', 'a m', 'i m', 'a m', 'b m', 'i m', 'b m', 'c m', 'i m'], settings => ['c 1 m 1', 'a 1 m 1', 'i 1 m 1', 'a 1 1 m', 'b 1 1 m', 'i 1 1 m', 'b m 1 1', 'c m 1 1', 'i m 1 1'], b_unique => [['$x', '$y', '$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['-$x', '$y', '$z']] }, 'c c' => { number => 9, schoenflies => 'c_s^4', short => ['c c', 'a n', 'i a', 'a a', 'b n', 'i b', 'b b', 'c n', 'i c'], settings => ['c 1 c 1', 'a 1 n 1', 'i 1 a 1', 'a 1 1 a', 'b 1 1 n', 'i 1 1 b', 'b b 1 1', 'c n 1 1', 'i c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['-$x', '$y', '$z+1/2']] }, 'p 2/m' => { number => 10, schoenflies => 'c_2h^1', settings => ['p 1 2/m 1', 'p 1 1 2/m', 'p 2/m 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z']] }, 'p 21/m' => { number => 11, schoenflies => 'c_2h^2', settings => ['p 1 21/m 1', 'p 1 1 21/m', 'p 21/m 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '-$y+1/2', '$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z+1/2']], a_unique => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y', '$z']] }, 'c 2/m' => { number => 12, schoenflies => 'c_2h^3', # note that the short notation is ambiguous short => ['c 2/m', 'a 2/m', 'i 2/m', 'a 2/m', 'b 2/m', 'i 2/m', 'b 2/m', 'c 2/m', 'i 2/m'], settings => ['c 1 2/m 1', 'a 1 2/m 1', 'i 1 2/m 1', 'a 1 1 2/m', 'b 1 1 2/m', 'i 1 1 2/m', 'b 2/m 1 1', 'c 2/m 1 1', 'i 2/m 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z']] }, 'p 2/c' => { number => 13, schoenflies => 'c_2h^4', # note that the short notation is ambiguous short => ['p 2/c', 'p 2/n', 'p 2/a', 'p 2/a', 'p 2/b', 'p 2/b', 'p 2/b', 'p 2/n', 'p 2/c'], settings => ['p 1 2/c 1', 'p 1 2/n 1', 'p 1 2/a 1', 'p 1 1 2/a', 'p 1 1 2/n', 'p 1 1 2/b', 'p 2/a 1 1', 'p 2/n 1 1', 'p 2/c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z+1/2']] }, 'p 21/c' => { number => 14, schoenflies => 'c_2h^5', # note that the short notation is ambiguous short => ['p 21/c', 'p 21/n', 'p 21/a', 'p 21/a', 'p 21/b', 'p 21/b', 'p 21/b', 'p 21/n', 'p 21/c'], settings => ['p 1 21/c 1', 'p 1 21/n 1', 'p 1 21/a 1', 'p 1 1 21/a', 'p 1 1 21/n', 'p 1 1 21/b', 'p 21/a 1 1', 'p 21/n 1 1', 'p 21/c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '-$y+1/2', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2']], c_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z+1/2']], c_unique_3 => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z+1/2']], a_unique_1 => [['$x', '$y', '$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y', '$z+1/2']] }, 'c 2/c' => { number => 15, schoenflies => 'c_2h^6', # note that the short notation is ambiguous short => ['c 2/c', 'a 2/n', 'i 2/a', 'a 2/a', 'b 2/b', 'i 2/b', 'b 2/b', 'c 2/n', 'i 2/c'], settings => ['c 1 2/c 1', 'a 1 2/n 1', 'i 1 2/a 1', 'a 1 1 2/a', 'b 1 1 2/n', 'i 1 1 2/b', 'b 2/a 1 1', 'c 2/n 1 1', 'i 2/c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z+1/2']], }, ## orthorhombic groups 'p 2 2 2' => { number => 16, schoenflies => 'd_2^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'p 2 2 21' => { number => 17, schoenflies => 'd_2^2', settings => [ 'p 2 2 21', 'p 21 2 2', 'p 21 2 2', 'p 2 21 2', 'p 2 21 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z']], }, 'p 21 21 2' => { number => 18, schoenflies => 'd_2^3', settings => [ 'p 21 21 2', 'p 2 21 21', 'p 2 21 21', 'p 21 2 21', 'p 21 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z']], }, 'p 21 21 21' => { number => 19, schoenflies => 'd_2^4', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z']], }, 'c 2 2 21' => { number => 20, schoenflies => 'd_2^5', settings => [ 'c 2 2 21', 'a 21 2 2', 'a 21 2 2', 'b 2 21 2', 'b 2 21 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z']], }, 'c 2 2 2' => { number => 21, schoenflies => 'd_2^6', settings => ['c 2 2 2', 'a 2 2 2', 'a 2 2 2', 'b 2 2 2', 'b 2 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'f 2 2 2' => { number => 22, schoenflies => 'd_2^7', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'i 2 2 2' => { number => 23, schoenflies => 'd_2^8', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'i 21 21 21' => { number => 24, schoenflies => 'd_2^9', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z']], }, 'p m m 2' => { number => 25, schoenflies => 'c_2v^1', settings => ['p m m 2', 'p 2 m m', 'p 2 m m', 'p m 2 m', 'p m 2 m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'p m c 21' => { number => 26, schoenflies => 'c_2v^2', settings => ['p c m 21', 'p 21 m a', 'p 21 a m', 'p b 21 m', 'p m 21 b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'p c c 2' => { number => 27, schoenflies => 'c_2v^3', settings => ['p c c 2', 'p 2 a a', 'p 2 a a', 'p b 2 b', 'p b 2 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'p m a 2' => { number => 28, schoenflies => 'c_2v^4', settings => ['p m a 2', 'p b m 2', 'p 2 m b', 'p 2 c m', 'p m 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p c a 21' => { number => 29, schoenflies => 'c_2v^5', settings => ['p b c 21', 'p 21 a b', 'p 21 c a', 'p c 21 b', 'p b 21 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z+1/2']], }, 'p n c 2' => { number => 30, schoenflies => 'c_2v^6', settings => ['p c n 2', 'p 2 n a', 'p 2 a n', 'p b 2 n', 'p n 2 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2']], }, 'p m n 21' => { number => 31, schoenflies => 'c_2v^7', settings => ['p n m 21', 'p 21 m n', 'p 21 n m', 'p n 21 m', 'p m 21 n' ], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'p b a 2' => { number => 32, schoenflies => 'c_2v^8', settings => ['p b a 2', 'p 2 c b', 'p 2 c b', 'p c 2 a', 'p c 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p n a 21' => { number => 33, schoenflies => 'c_2v^9', settings => ['p b n 21', 'p 21 n b', 'p 21 c n', 'p c 21 n', 'p n 21 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'p n n 2' => { number => 34, schoenflies => 'c_2v^10', settings => ['p n n 2', 'p 2 n n', 'p 2 n n', 'p n 2 n', 'p n 2 n' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'c m m 2' => { number => 35, schoenflies => 'c_2v^11', settings => ['c m m 2', 'a 2 m m', 'a 2 m m', 'b m 2 m', 'b m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'c m c 21' => { number => 36, schoenflies => 'c_2v^12', settings => ['c c m 21', 'a 21 m a', 'a 21 a m', 'b b 21 m', 'b m 21 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'c c c 2' => { number => 37, schoenflies => 'c_2v^13', settings => ['c c c 2', 'a 2 a a', 'a 2 a a', 'b b 2 b', 'b b 2 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'a m m 2' => { number => 38, schoenflies => 'c_2v^14', settings => ['b m m 2', 'b 2 m m', 'c 2 m m', 'c m 2 m', 'a m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'a b m 2' => { number => 39, schoenflies => 'c_2v^15', settings => ['b m a 2', 'b 2 c m', 'c 2 m b', 'c m 2 a', 'a c 2 m' ], new_symbol => 'a e m 2', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '$z']], }, 'a m a 2' => { number => 40, schoenflies => 'c_2v^16', settings => ['b b m 2', 'b 2 m b', 'c 2 c m', 'c c m 2', 'a m 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'a b a 2' => { number => 41, schoenflies => 'c_2v^17', settings => ['b b a 2', 'b 2 c b', 'c 2 c b', 'c c 2 a', 'a c 2 a' ], new_symbol => 'a e a 2', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'f m m 2' => { number => 42, schoenflies => 'c_2v^18', settings => ['f m m 2', 'f 2 m m', 'f 2 m m', 'f m 2 m', 'f m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'f d d 2' => { number => 43, schoenflies => 'c_2v^19', settings => ['f d d 2', 'f 2 d d', 'f 2 d d', 'f d 2 d', 'f d 2 d' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/4', '-$y+1/4', '$z+1/4'], ['-$x+1/4', '$y+1/4', '$z+1/4']], }, 'i m m 2' => { number => 44, schoenflies => 'c_2v^20', settings => ['i m m 2', 'i 2 m m', 'i 2 m m', 'i m 2 m', 'i m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'i b a 2' => { number => 45, schoenflies => 'c_2v^21', settings => ['i b a 2', 'i 2 c b', 'i 2 c b', 'i c 2 a', 'i c 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'i m a 2' => { number => 46, schoenflies => 'c_2v^22', settings => ['i b m 2', 'i 2 m b', 'i 2 c m', 'i c 2 m', 'i m 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p m m m' => { number => 47, schoenflies => 'd_2h^1', full => 'p 2/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'p n n n' => { number => 48, schoenflies => 'd_2h^2', full => 'p 2/n 2/n 2/n', shiftvec => [1/4, 1/4, 1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2']], }, 'p c c m' => { number => 49, schoenflies => 'd_2h^3', full => 'p 2/c 2/c 2/m', settings => ['p c c m', 'p m a a', 'p m a a', 'p b m b', 'p b m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'p b a n' => { number => 50, schoenflies => 'd_2h^4', full => 'p 2/b 2/a 2/n', settings => ['p b a n', 'p n c b', 'p n c b', 'p c n a', 'p c n a'], shiftvec => [1/4, 1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z'], ['-$x', '$y+1/2', '$z']], }, 'p m m a' => { number => 51, schoenflies => 'd_2h^5', full => 'p 21/m 2/m 2/a', settings => ['p m m b', 'p b m m', 'p c m m', 'p m c m', 'p m a m'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x+1/2', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p n n a' => { number => 52, schoenflies => 'd_2h^6', full => 'p 2/n 21/n 2/a', settings => ['p n n b', 'p b n n', 'p c n n', 'p n c n', 'p n a n'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2']], }, 'p m n a' => { number => 53, schoenflies => 'd_2h^7', full => 'p 2/m 2/n 21/a', settings => ['p n m b', 'p b m n', 'p c n m', 'p n c m', 'p m a n'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'p c c a' => { number => 54, schoenflies => 'd_2h^8', full => 'p 21/c 2/c 2/a', settings => ['p c c b', 'p b a a', 'p c a a', 'p b c b', 'p b a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'p b a m' => { number => 55, schoenflies => 'd_2h^9', full => 'p 21/b 21/a 2/m', settings => ['p b a m', 'p m c b', 'p m c b', 'p c m a', 'p c m a'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p c c n' => { number => 56, schoenflies => 'd_2h^10', full => 'p 21/c 21/c 2/n', settings => ['p c c n', 'p n a a', 'p n a a', 'p b n b', 'p b n b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y', '$z+1/2']], }, 'p b c m' => { number => 57, schoenflies => 'd_2h^11', full => 'p 2/b 21/c 21/m', settings => ['p c a m', 'p m c a', 'p m a b', 'p b m a', 'p c m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '$z']], }, 'p n n m' => { number => 58, schoenflies => 'd_2h^12', full => 'p 21/n 21/n 2/m', settings => ['p n n m', 'p m n n', 'p m n n', 'p n m n', 'p n m n'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'p m m n' => { number => 59, schoenflies => 'd_2h^13', full => 'p 21/m 21/m 2/n', shiftvec => [1/4, 1/4, 0], settings => ['p m m n', 'p n m m', 'p n m m', 'p m n m', 'p m n m'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p b c n' => { number => 60, schoenflies => 'd_2h^14', full => 'p 21/b 2/c 21/n', settings => ['p c a n', 'p n c a', 'p n a b', 'p b n a', 'p c n b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p b c a' => { number => 61, schoenflies => 'd_2h^15', full => 'p 21/b 21/c 21/a', settings => ['p c a b', 'p b c a', 'p c a b', 'p b c a', 'p c a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p n m a' => { number => 62, schoenflies => 'd_2h^16', full => 'p 21/n 21/m 21/a', settings => ['p m n b', 'p b n m', 'p c m n', 'p m c n', 'p n a m'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'c m c m' => { number => 63, schoenflies => 'd_2h^17', full => 'c 2/m 2/c 21/m', settings => ['c c m m', 'a m m a', 'a m a m', 'b b m m', 'b m m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'c m c a' => { number => 64, schoenflies => 'd_2h^18', full => 'c 2/m 2/c 21/a', new_symbol => 'c m c e', settings => ['c c m b', 'a b m a', 'a c a m', 'b b c m', 'b m a b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y', '$z']], }, 'c m m m' => { number => 65, schoenflies => 'd_2h^19', full => 'c 2/m 2/m 2/m', settings => ['c m m m', 'a m m m', 'a m m m', 'b m m m', 'b m m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'c c c m' => { number => 66, schoenflies => 'd_2h^20', full => 'c 2/c 2/c 2/m', settings => ['c c c m', 'a m a a', 'a m a a', 'b b m b', 'b b m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'c m m a' => { number => 67, schoenflies => 'd_2h^21', full => 'c 2/m 2/m 2/a', new_symbol => 'c m m e', settings => ['c m m b', 'a b m m', 'a c m m', 'b m c m', 'b m a m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z'], ['-$x', '$y', '$z']], }, 'c c c a' => { number => 68, schoenflies => 'd_2h^22', full => 'c 2/c 2/c 2/a', new_symbol => 'c c c e', shiftvec => [0, 1/4, 1/4], settings => ['c c c b', 'a b a a', 'a c a a', 'b b c b', 'b b a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x+1/2', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x+1/2', '$y', '$z+1/2']], }, 'f m m m' => { number => 69, schoenflies => 'd_2h^23', full => 'f 2/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'f d d d' => { number => 70, schoenflies => 'd_2h^24', full => 'f 2/d 2/d 2/d', shiftvec => [-1/8, -1/8, -1/8], positions => [['$x', '$y', '$z'], ['-$x+3/4', '-$y+3/4', '$z'], ['-$x+3/4', '$y', '-$z+3/4'], ['$x', '-$y+3/4', '-$z+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/4', '$y+1/4', '-$z'], ['$x+1/4', '-$y', '$z+1/4'], ['-$x', '$y+1/4', '$z+1/4']], }, 'i m m m' => { number => 71, schoenflies => 'd_2h^25', full => 'i 2/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'i b a m' => { number => 72, schoenflies => 'd_2h^26', full => 'i 2/b 2/a 2/m', settings => ['i b a m', 'i m c b', 'i m c b', 'i c m a', 'i c m a'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'i b c a' => { number => 73, schoenflies => 'd_2h^27', full => '1 21/b 21/c 21/a', settings => ['i c a b', 'i b c a', 'i c a b', 'i b c a', 'i c a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z']], }, 'i m m a' => { number => 74, schoenflies => 'd_2h^28', full => 'i 21/m 21/m 21/a', settings => ['i m m b', 'i b m m', 'i c m m', 'i m c m', 'i m a m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z'], ['-$x', '$y', '$z']], }, ## tetragonal groups 'p 4' => { number => 75, schoenflies => 'c_4^1', settings => ['c 4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z']], }, 'p 41' => { number => 76, schoenflies => 'c_4^2', settings => ['c 41'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+1/4'], ['$y', '-$x', '$z+3/4']], }, 'p 42' => { number => 77, schoenflies => 'c_4^3', settings => ['c 42'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2']], }, 'p 43' => { number => 78, schoenflies => 'c_4^4', settings => ['c 43'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+3/4'], ['$y', '-$x', '$z+1/4']], }, 'i 4' => { number => 79, schoenflies => 'c_4^5', settings => ['f 4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z']], }, 'i 41' => { number => 80, schoenflies => 'c_4^6', settings => ['f 41'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4']], }, 'p -4' => { number => 81, schoenflies => 's_4^1', settings => ['c -4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'i -4' => { number => 82, schoenflies => 's_4^2', settings => ['f -4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'p 4/m' => { number => 83, schoenflies => 'c_4h^1', settings => ['c 4/m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'p 42/m' => { number => 84, schoenflies => 'c_4h^2', settings => ['c 42/m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z+1/2'], ['-$y', '$x', '-$z+1/2']], }, 'p 4/n' => { number => 85, schoenflies => 'c_4h^3', settings => ['c 4/a'], shiftvec => [-1/4, 1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z'], ['$y', '-$x+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z'], ['-$y', '$x+1/2', '-$z']], }, 'p 42/n' => { number => 86, schoenflies => 'c_4h^4', settings => ['c 42/a'], shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x', '-$z+1/2']], }, 'i 4/m' => { number => 87, schoenflies => 'c_4h^5', settings => ['f 4/m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'i 41/a' => { number => 88, schoenflies => 'c_4h^6', settings => ['f 41/d'], shiftvec => [0, -1/4, -1/8], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$y+3/4', '$x+1/4', '$z+1/4'], ['$y+3/4', '-$x+3/4', '$z+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$y+1/4', '-$x+3/4', '-$z+3/4'], ['-$y+1/4', '$x+1/4', '-$z+1/4']], }, 'p 4 2 2' => { number => 89, schoenflies => 'd_4^1', thirtyfive => 'p 4 2', settings => ['c 4 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p 4 21 2' => { number => 90, schoenflies => 'd_4^2', thirtyfive => 'p 4 21', settings => ['c 4 21 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z'], ['$y+1/2', '-$x+1/2', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p 41 2 2' => { number => 91, schoenflies => 'd_4^3', thirtyfive => 'p 41 2', settings => ['c 41 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+1/4'], ['$y', '-$x', '$z+3/4'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z+1/2'], ['$y', '$x', '-$z+3/4'], ['-$y', '-$x', '-$z+1/4']], }, 'p 41 21 2' => { number => 92, schoenflies => 'd_4^4', thirtyfive => 'p 41 21', settings => ['c 41 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x+1/2', '$z+3/4'], ['-$x+1/2', '$y+1/2', '-$z+1/4'], ['$x+1/2', '-$y+1/2', '-$z+3/4'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z+1/2']], }, 'p 42 2 2' => { number => 93, schoenflies => 'd_4^5', thirtyfive => 'p 42 2', settings => ['c 42 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2']], }, 'p 42 21 2' => { number => 94, schoenflies => 'd_4^6', thirtyfive => 'p 42 21', settings => ['c 42 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p 43 2 2' => { number => 95, schoenflies => 'd_4^7', thirtyfive => 'p 43 2', settings => ['c 43 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+3/4'], ['$y', '-$x', '$z+1/4'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z+1/2'], ['$y', '$x', '-$z+1/4'], ['-$y', '-$x', '-$z+3/4']], }, 'p 43 21 2' => { number => 96, schoenflies => 'd_4^8', thirtyfive => 'p 43 21', settings => ['c 43 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+3/4'], ['$y+1/2', '-$x+1/2', '$z+1/4'], ['-$x+1/2', '$y+1/2', '-$z+3/4'], ['$x+1/2', '-$y+1/2', '-$z+1/4'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z+1/2']], }, 'i 4 2 2' => { number => 97, schoenflies => 'd_4^9', thirtyfive => 'i 4 2', settings => ['f 4 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'i 41 2 2' => { number => 98, schoenflies => 'd_4^10', thirtyfive => 'i 41 2', settings => ['f 41 2 2'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4'], ['-$x+1/2', '$y', '-$z+3/4'], ['$x', '-$y+1/2', '-$z+1/4'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y', '-$x', '-$z']], }, 'p 4 m m' => { number => 99, schoenflies => 'c_4v^1', settings => ['c 4 m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 4 b m' => { number => 100, schoenflies => 'c_4v^2', settings => ['c 4 m g1'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y+1/2', '$x+1/2', '$z']], }, 'p 42 c m' => { number => 101, schoenflies => 'd_4v^3', settings => ['c 42 m c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 42 n m' => { number => 102, schoenflies => 'c_4v^4', settings => ['c 42 m g2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 4 c c' => { number => 103, schoenflies => 'c_4v^5', settings => ['c 4 c c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p 4 n c' => { number => 104, schoenflies => 'p_4v^6', settings => ['c 4 c g2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 42 m c' => { number => 105, schoenflies => 'c_4v^7', settings => ['c 42 c m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p 42 b c' => { number => 106, schoenflies => 'c_4v^8', settings => ['c 42 c g1'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'i 4 m m' => { number => 107, schoenflies => 'c_4v^9', settings => ['f 4 m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'i 4 c m' => { number => 108, schoenflies => 'c_4v^10', settings => ['f 4 m c'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'i 41 m d' => { number => 109, schoenflies => 'c_4v^11', settings => ['f 41 d m'], # is that right? positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4'], ['$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y', '-$x+1/2', '$z+1/4'], ['$y+1/2', '$x', '$z+3/4']], }, 'i 41 c d' => { number => 110, schoenflies => 'c_4v^12', settings => ['f 41 d c'], # is that right? positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4'], ['$x', '-$y', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y', '-$x+1/2', '$z+3/4'], ['$y+1/2', '$x', '$z+1/4']], }, 'p -4 2 m' => { number => 111, schoenflies => 'd_2d^1', settings => ['c -4 m 2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p -4 2 c' => { number => 112, schoenflies => 'd_2d^2', settings => ['c -4 c 2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p -4 21 m' => { number => 113, schoenflies => 'd_2d^3', settings => ['c -4 m 21'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y+1/2', '$x+1/2', '$z']], }, 'p -4 21 c' => { number => 114, schoenflies => 'd_2d^4', settings => ['c -4 c 21'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p -4 m 2' => { number => 115, schoenflies => 'd_2d^5', settings => ['c -4 2 m'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p -4 c 2' => { number => 116, schoenflies => 'd_2d^6', settings => ['c -4 2 c'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2']], }, 'p -4 b 2' => { number => 117, schoenflies => 'd_2d^7', settings => ['c -4 2 g'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['$y+1/2', '$x+1/2', '-$z'], ['-$y+1/2', '-$x+1/2', '-$z']], }, 'p -4 n 2' => { number => 118, schoenflies => 'd_2d^8', settings => ['c -4 2 g'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2']], }, 'i -4 m 2' => { number => 119, schoenflies => 'd_2d^9', settings => ['f -4 2 m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'i -4 c 2' => { number => 120, schoenflies => 'd_2d^10', settings => ['f -4 2 c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2']], }, 'i -4 2 m' => { number => 121, schoenflies => 'd_2d^11', settings => ['f -4 m 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'i -4 2 d' => { number => 122, schoenflies => 'd_2d^12', settings => ['f -4 d 2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x+1/2', '$y', '-$z+3/4'], ['$x+1/2', '-$y', '-$z+3/4'], ['-$y+1/2', '-$x', '$z+3/4'], ['$y+1/2', '$x', '$z+3/4']], }, 'p 4/m m m' => { number => 123, schoenflies => 'd_4h^1', full => 'p 4/m 2/m 2/m', settings => ['c 4/m m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 4/m c c' => { number => 124, schoenflies => 'd_4h^2', full => 'p 4/m 2/c 2/c', settings => ['c 4/m c c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z'], # 3 ['$y', '-$x', '$z'], # 4 ['-$x', '$y', '-$z+1/2'], # 5 ['$x', '-$y', '-$z+1/2'], # 6 ['$y', '$x', '-$z+1/2'], # 7 ['-$y', '-$x', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z'], # 11 ['-$y', '$x', '-$z'], # 12 ['$x', '-$y', '$z+1/2'], # 13 ['-$x', '$y', '$z+1/2'], # 14 ['-$y', '-$x', '$z+1/2'], # 15 ['$y', '$x', '$z+1/2']], # 16 }, 'p 4/n b m' => { # is that right? number => 125, schoenflies => 'd_4h^3', full => 'p 4/n 2/b 2/m', settings => ['c 4/a m b'], # is that right? shiftvec => [-1/4, -1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x+1/2', '$y', '-$z'], # 5 ['$x', '-$y+1/2', '-$z'], # 6 ['$y', '$x', '-$z'], # 7 ['-$y+1/2', '-$x+1/2', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x+1/2', '-$y', '$z'], # 13 ['-$x', '$y+1/2', '$z'], # 14 ['-$y', '-$x', '$z'], # 15 ['$y+1/2', '$x+1/2', '$z']], }, 'p 4/n n c' => { number => 126, schoenflies => 'd_4h^4', full => 'p 4/n 2/n 2/c', settings => ['c 4/a c n'], shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x+1/2', '$y', '-$z+1/2'], # 5 ['$x', '-$y+1/2', '-$z+1/2'], # 6 ['$y', '$x', '-$z+1/2'], # 7 ['-$y+1/2', '-$x+1/2', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x+1/2', '-$y', '$z+1/2'], # 13 ['-$x', '$y+1/2', '$z+1/2'], # 14 ['-$y', '-$x', '$z+1/2'], # 15 ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 4/m b m' => { number => 127, schoenflies => 'd_4h^5', full => 'p 4/m 21/b 2/m', settings => ['c 4/m m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z'], # 3 ['$y', '-$x', '$z'], # 4 ['-$x+1/2', '$y+1/2', '-$z'], # 5 ['$x+1/2', '-$y+1/2', '-$z'], # 6 ['$y+1/2', '$x+1/2', '-$z'], # 7 ['-$y+1/2', '-$x+1/2', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z'], # 11 ['-$y', '$x', '-$z'], # 12 ['$x+1/2', '-$y+1/2', '$z'], # 13 ['-$x+1/2', '$y+1/2', '$z'], # 14 ['-$y+1/2', '-$x+1/2', '$z'], # 15 ['$y+1/2', '$x+1/2', '$z']], }, 'p 4/m n c' => { number => 128, schoenflies => 'd_4h^6', full => 'p 4/m 21/n 2/c', settings => ['c 4/m c n'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z'], # 3 ['$y', '-$x', '$z'], # 4 ['-$x+1/2', '$y+1/2', '-$z+1/2'], # 5 ['$x+1/2', '-$y+1/2', '-$z+1/2'], # 6 ['$y+1/2', '$x+1/2', '-$z+1/2'], # 7 ['-$y+1/2', '-$x+1/2', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z'], # 11 ['-$y', '$x', '-$z'], # 12 ['$x+1/2', '-$y+1/2', '$z+1/2'], # 13 ['-$x+1/2', '$y+1/2', '$z+1/2'], # 14 ['-$y+1/2', '-$x+1/2', '$z+1/2'], # 15 ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 4/n m m' => { number => 129, schoenflies => 'd_4h^7', full => 'p 4/n 21/m 2/m', settings => ['c 4/a m m'], shiftvec => [1/4, -1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x', '$y+1/2', '-$z'], # 5 ['$x+1/2', '-$y', '-$z'], # 6 ['$y+1/2', '$x+1/2', '-$z'], # 7 ['-$y', '-$x', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x', '-$y+1/2', '$z'], # 13 ['-$x+1/2', '$y', '$z'], # 14 ['-$y+1/2', '-$x+1/2', '$z'], # 15 ['$y', '$x', '$z']], }, 'p 4/n c c' => { number => 130, schoenflies => 'd_4h^8', full => 'p 4/n 21/c 2/c', settings => ['c 4/a c c'], shiftvec => [-1/4, -1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x', '$y+1/2', '-$z+1/2'], # 5 ['$x+1/2', '-$y', '-$z+1/2'], # 6 ['$y+1/2', '$x+1/2', '-$z+1/2'], # 7 ['-$y', '-$x', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x', '-$y+1/2', '$z+1/2'], # 13 ['-$x+1/2', '$y', '$z+1/2'], # 14 ['-$y+1/2', '-$x+1/2', '$z+1/2'], # 15 ['$y', '$x', '$z+1/2']], }, 'p 42/m m c' => { number => 131, schoenflies => 'd_4h^9', full => 'p 42/m 2/m 2/c', settings => ['c 42/m c m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z+1/2'], # 3 ['$y', '-$x', '$z+1/2'], # 4 ['-$x', '$y', '-$z'], # 5 ['$x', '-$y', '-$z'], # 6 ['$y', '$x', '-$z+1/2'], # 7 ['-$y', '-$x', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z+1/2'], # 11 ['-$y', '$x', '-$z+1/2'], # 12 ['$x', '-$y', '$z'], # 13 ['-$x', '$y', '$z'], # 14 ['-$y', '-$x', '$z+1/2'], # 15 ['$y', '$x', '$z+1/2']], }, 'p 42/m c m' => { number => 132, schoenflies => 'd_4h^10', full => 'p 42/m 2/c 2/m', settings => ['c 42/m m c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z+1/2'], # 3 ['$y', '-$x', '$z+1/2'], # 4 ['-$x', '$y', '-$z+1/2'], # 5 ['$x', '-$y', '-$z+1/2'], # 6 ['$y', '$x', '-$z'], # 7 ['-$y', '-$x', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z+1/2'], # 11 ['-$y', '$x', '-$z+1/2'], # 12 ['$x', '-$y', '$z+1/2'], # 13 ['-$x', '$y', '$z+1/2'], # 14 ['-$y', '-$x', '$z'], # 15 ['$y', '$x', '$z']], }, 'p 42/n b c' => { number => 133, schoenflies => 'd_4h^11', full => 'p 42/n 2/b 2/c', settings => ['c 42/a c b'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y', '-$z'], ['$x', '-$y+1/2', '-$z'], ['$y', '$x', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '$z'], ['-$x', '$y+1/2', '$z'], ['-$y', '-$x', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 42/n n m' => { number => 134, schoenflies => 'd_4h^12', full => 'p 42/n 2/n 2/m', settings => ['c 42/a m n'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$y', '$x', '-$z'], ['-$y+1/2', '-$x+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y+1/2', '$x+1/2', '$z']], }, 'p 42/m b c' => { number => 135, schoenflies => 'd_4h^13', full => 'p 42/m 21/b 2/c', settings => ['c 42/m c b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z+1/2'], ['-$y', '$x', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 42/m n m' => { number => 136, schoenflies => 'd_4h^14', full => 'p 42/m 21/n 2/m', settings => ['c 42/m m n'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 42/n m c' => { number => 137, schoenflies => 'd_4h^15', full => 'p 42/n 21/m 2/c', settings => ['c 42/a c m'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '-$z'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '$z'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p 42/n c m' => { number => 138, schoenflies => 'd_4h^16', full => 'p 42/n 21/c 2/m', settings => ['c 42/a m c'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '-$z+1/2'], ['$y+1/2', '$x+1/2', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y', '$x', '$z']], }, 'i 4/m m m' => { number => 139, schoenflies => 'd_4h^17', full => 'i 4/m 2/m 2/m', settings => ['f 4/m m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'i 4/m c m' => { number => 140, schoenflies => 'd_4h^18', full => 'i 4/m 2/c 2/m', settings => ['f 4/m m c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'i 41/a m d' => { number => 141, schoenflies => 'd_4h^19', full => 'i 41/a 2/m 2/d', settings => ['f 41/d d m'], shiftvec => [0, 1/4, -1/8], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y', '-$z'], ['$y+1/4', '$x+3/4', '-$z+1/4'], ['-$y+1/4', '-$x+1/4', '-$z+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y', '$z'], ['-$y+3/4', '-$x+1/4', '$z+3/4'], ['$y+3/4', '$x+3/4', '$z+1/4']], }, 'i 41/a c d' => { number => 142, schoenflies => 'd_4h^20', full => 'i 41/a 2/c 2/d', settings => ['f 41/d d c'], shiftvec => [0, 1/4, -1/8], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$x+1/2', '$y', '-$z'], ['$x', '-$y', '-$z+1/2'], ['$y+1/4', '$x+3/4', '-$z+3/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$x+1/2', '-$y', '$z'], ['-$x', '$y', '$z+1/2'], ['-$y+3/4', '-$x+1/4', '$z+1/4'], ['$y+3/4', '$x+3/4', '$z+3/4']], }, ## trigonal groups 'p 3' => { number => 143, schoenflies => 'c_3^1', positions => [ ['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'] ], }, 'p 31' => { number => 144, schoenflies => 'c_3^2', positions => [ ['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'] ], }, 'p 32' => { number => 145, schoenflies => 'c_3^3', positions => [ ['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'] ], }, 'r 3' => { number => 146, schoenflies => 'c_3^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'] ], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x']], }, 'p -3' => { number => 147, schoenflies => 'c_3i^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z']], }, 'r -3' => { number => 148, schoenflies => 'c_3i^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$x', '-$y', '-$z'], ['-$z', '-$x', '-$y'], ['-$y', '-$z', '-$x']], }, 'p 3 1 2' => { number => 149, schoenflies => 'd_3^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p 3 2 1' => { number => 150, schoenflies => 'd_3^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z']], }, 'p 31 1 2' => { number => 151, schoenflies => 'd_3^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$y', '-$x', '-$z+2/3'], ['-$x+$y', '$y', '-$z+1/3'], ['$x', '$x-$y', '-$z']], }, 'p 31 2 1' => { number => 152, schoenflies => 'd_3^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z+2/3'], ['-$x', '-$x+$y', '-$z+1/3']], }, 'p 32 1 2' => { number => 153, schoenflies => 'd_3^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$y', '-$x', '-$z+1/3'], ['-$x+$y', '$y', '-$z+2/3'], ['$x', '$x-$y', '-$z']], }, 'p 32 2 1' => { number => 154, schoenflies => 'd_3^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z+1/3'], ['-$x', '-$x+$y', '-$z+2/3']], }, 'r 3 2' => { number => 155, schoenflies => 'd_3^7', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$y', '-$x', '-$z'], ['-$x', '-$z', '-$y'], ['-$z', '-$y', '-$x']], }, 'p 3 m 1' => { number => 156, schoenflies => 'c_3v^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], }, 'p 3 1 m' => { number => 157, schoenflies => 'c_3v^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 3 c 1' => { number => 158, schoenflies => 'c_3v^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], }, 'p 3 1 c' => { number => 159, schoenflies => 'c_3v^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'r 3 m' => { number => 160, schoenflies => 'c_3v^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['$y', '$x', '$z'], ['$x', '$z', '$y'], ['$z', '$y', '$x']], }, 'r 3 c' => { number => 161, schoenflies => 'c_3v^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'p -3 1 m' => { number => 162, schoenflies => 'd_3d^1', full => 'p -3 1 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p -3 1 c' => { number => 163, schoenflies => 'd_3d^2', full => 'p -3 1 2/c', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p -3 m 1' => { number => 164, schoenflies => 'd_3d^3', full => 'p -3 2/m 1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], }, 'p -3 c 1' => { number => 165, full => 'p -3 2/c 1', schoenflies => 'd_3d^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], }, 'r -3 m' => { number => 166, schoenflies => 'd_3d^5', full => 'r -3 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$y', '-$x', '-$z'], ['-$x', '-$z', '-$y'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['-$z', '-$x', '-$y'], ['-$y', '-$z', '-$x'], ['$y', '$x', '$z'], ['$x', '$z', '$y'], ['$z', '$y', '$x']], }, 'r -3 c' => { number => 167, schoenflies => 'd_3d^6', full => 'r -3 2/c', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['-$z', '-$x', '-$y'], ['-$y', '-$z', '-$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, ## hexagonal groups 'p 6' => { number => 168, schoenflies => 'c_6^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z']], }, 'p 61' => { number => 169, schoenflies => 'c_6^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+5/6'], ['$x-$y', '$x', '$z+1/6']], }, 'p 65' => { number => 170, schoenflies => 'c_6^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/6'], ['$x-$y', '$x', '$z+5/6']], }, 'p 62' => { number => 171, schoenflies => 'c_6^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+2/3'], ['$x-$y', '$x', '$z+1/3']], }, 'p 64' => { number => 172, schoenflies => 'c_6^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+1/3'], ['$x-$y', '$x', '$z+2/3']], }, 'p 63' => { number => 173, schoenflies => 'c_6^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2']], }, 'p -6' => { number => 174, schoenflies => 'c_3h^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z']], }, 'p 6/m' => { number => 175, schoenflies => 'c_6h^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z']], }, 'p 63/m' => { number => 176, schoenflies => 'c_6h^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2']], }, 'p 6 2 2' => { number => 177, schoenflies => 'd_6^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p 61 2 2' => { number => 178, schoenflies => 'd_6^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+5/6'], ['$x-$y', '$x', '$z+1/6'], ['$y', '$x', '-$z+1/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+2/3'], ['-$y', '-$x', '-$z+5/6'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/6']], }, 'p 65 2 2' => { number => 179, schoenflies => 'd_6^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/6'], ['$x-$y', '$x', '$z+5/6'], ['$y', '$x', '-$z+2/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+1/3'], ['-$y', '-$x', '-$z+1/6'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+5/6']], }, 'p 62 2 2' => { number => 180, schoenflies => 'd_6^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+2/3'], ['$x-$y', '$x', '$z+1/3'], ['$y', '$x', '-$z+2/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+1/3'], ['-$y', '-$x', '-$z+2/3'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z+1/3']], }, 'p 64 2 2' => { number => 181, schoenflies => 'd_6^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+1/3'], ['$x-$y', '$x', '$z+2/3'], ['$y', '$x', '-$z+1/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+2/3'], ['-$y', '-$x', '-$z+1/3'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z+2/3']], }, 'p 63 2 2' => { number => 182, schoenflies => 'd_6^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2']], }, 'p 6 m m' => { number => 183, schoenflies => 'c_6v^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 6 c c' => { number => 184, schoenflies => 'c_6v^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p 63 c m' => { number => 185, schoenflies => 'c_6v^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 63 m c' => { number => 186, schoenflies => 'c_6v^4', shorthand => ['graphite', 'gra'], positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p -6 m 2' => { number => 187, schoenflies => 'd_3h^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p -6 c 2' => { number => 188, schoenflies => 'd_3h^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p -6 2 m' => { number => 189, schoenflies => 'd_3h^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p -6 2 c' => { number => 190, schoenflies => 'd_3h^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p 6/m m m' => { number => 191, schoenflies => 'd_6h^1', full => 'p 6/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 6/m c c' => { number => 192, schoenflies => 'd_6h^2', full => 'p 6/m 2/c 2/c', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p 63/m c m' => { number => 193, schoenflies => 'd_6h^3', full => 'p 63/m 2/c 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 63/m m c' => { number => 194, schoenflies => 'd_6h^4', full => 'p 63/m 2/m 2/c', shorthand => ['hex', 'hcp'], positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, ## cubic groups 'p 2 3' => { number => 195, schoenflies => 't^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x']], }, 'f 2 3' => { number => 196, schoenflies => 't^2', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x']], }, 'i 2 3' => { number => 197, schoenflies => 't^3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x']], }, 'p 21 3' => { number => 198, schoenflies => 't^4', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2']], }, 'i 21 3' => { number => 199, schoenflies => 't^5', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2']], }, 'p m -3' => { number => 200, schoenflies => 't_h^1', full => 'p 2/m -3', thirtyfive => 'p m 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x']], }, 'p n -3' => { number => 201, schoenflies => 't_h^2', full => 'p 2/n -3', thirtyfive => 'p n 3', shiftvec => [ -1/4, -1/4, -1/4 ], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$z', '$x', '$y'], ['$z', '-$x+1/2', '-$y+1/2'], ['-$z+1/2', '-$x+1/2', '$y'], ['-$z+1/2', '$x', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y+1/2', '$z', '-$x+1/2'], ['$y', '-$z+1/2', '-$x+1/2'], ['-$y+1/2', '-$z+1/2', '$x'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$z', '-$x', '-$y'], ['-$z', '$x+1/2', '$y+1/2'], ['$z+1/2', '$x+1/2', '-$y'], ['$z+1/2', '-$x', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y+1/2', '-$z', '$x+1/2'], ['-$y', '$z+1/2', '$x+1/2'], ['$y+1/2', '$z+1/2', '-$x']], }, 'f m -3' => { number => 202, schoenflies => 't_h^3', full => 'f 2/m -3', thirtyfive => 'f m 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x']], }, 'f d -3' => { number => 203, schoenflies => 't_h^4', full => 'p 2/d -3', thirtyfive => 'f d 3', shiftvec => [ -1/8, -1/8, -1/8 ], positions => [['$x', '$y', '$z'], ['-$x+1/4', '-$y+1/4', '$z'], ['-$x+1/4', '$y', '-$z+1/4'], ['$x', '-$y+1/4', '-$z+1/4'], ['$z', '$x', '$y'], ['$z', '-$x+1/4', '-$y+1/4'], ['-$z+1/4', '-$x+1/4', '$y'], ['-$z+1/4', '$x', '-$y+1/4'], ['$y', '$z', '$x'], ['-$y+1/4', '$z', '-$x+1/4'], ['$y', '-$z+1/4', '-$x+1/4'], ['-$y+1/4', '-$z+1/4', '$x'], ['-$x', '-$y', '-$z'], ['$x+3/4', '$y+3/4', '-$z'], ['$x+3/4', '-$y', '$z+3/4'], ['-$x', '$y+3/4', '$z+3/4'], ['-$z', '-$x', '-$y'], ['-$z', '$x+3/4', '$y+3/4'], ['$z+3/4', '$x+3/4', '-$y'], ['$z+3/4', '-$x', '$y+3/4'], ['-$y', '-$z', '-$x'], ['$y+3/4', '-$z', '$x+3/4'], ['-$y', '$z+3/4', '$x+3/4'], ['$y+3/4', '$z+3/4', '-$x']], }, 'i m -3' => { number => 204, schoenflies => 't_h^5', full => 'i 2/m -3', thirtyfive => 'i m 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x']], }, 'p a -3' => { number => 205, schoenflies => 't_h^6', full => 'p 2/a -3', thirtyfive => 'p a 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/2', '$y'], ['$z+1/2', '$x', '-$y+1/2'], ['$z', '-$x+1/2', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y', '-$z+1/2', '$x+1/2'], ['-$y+1/2', '$z+1/2', '$x'], ['$y+1/2', '$z', '-$x+1/2']], }, 'i a -3' => { number => 206, schoenflies => 't_h^7', full => 'i 2/a -3', thirtyfive => 'i a 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/2', '$y'], ['$z+1/2', '$x', '-$y+1/2'], ['$z', '-$x+1/2', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y', '-$z+1/2', '$x+1/2'], ['-$y+1/2', '$z+1/2', '$x'], ['$y+1/2', '$z', '-$x+1/2']], }, 'p 4 3 2' => { number => 207, schoenflies => 'o^1', thirtyfive => 'p 4 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x']], }, 'p 42 3 2' => { number => 208, schoenflies => 'o^2', thirtyfive => 'p 42 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '-$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '$x+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2']], }, 'f 4 3 2' => { number => 209, schoenflies => 'o^3', thirtyfive => 'f 4 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x']], }, 'f 41 3 2' => { number => 210, schoenflies => 'o^4', thirtyfive => 'f 41 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '-$z+1/2'], ['$z', '$x', '$y'], ['$z+1/2', '-$x', '-$y+1/2'], ['-$z', '-$x+1/2', '$y+1/2'], ['-$z+1/2', '$x+1/2', '-$y'], ['$y', '$z', '$x'], ['-$y+1/2', '$z+1/2', '-$x'], ['$y+1/2', '-$z', '-$x+1/2'], ['-$y', '-$z+1/2', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+3/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+1/4', '-$x+3/4', '$z+3/4'], ['-$y+3/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+3/4'], ['-$x+3/4', '$z+3/4', '$y+1/4'], ['-$x+1/4', '-$z+1/4', '-$y+1/4'], ['$x+1/4', '-$z+3/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+3/4'], ['$z+1/4', '-$y+3/4', '$x+3/4'], ['-$z+3/4', '$y+3/4', '$x+1/4'], ['-$z+1/4', '-$y+1/4', '-$x+1/4']], }, 'i 4 3 2' => { number => 211, schoenflies => 'o^5', thirtyfive => 'i 4 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x']], }, 'p 43 3 2' => { number => 212, schoenflies => 'o^6', thirtyfive => 'p 43 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+1/4', '$x+3/4', '-$z+3/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+3/4', '-$x+3/4', '$z+1/4'], ['-$y+3/4', '$x+1/4', '$z+3/4'], ['$x+1/4', '$z+3/4', '-$y+3/4'], ['-$x+3/4', '$z+1/4', '$y+3/4'], ['-$x+1/4', '-$z+1/4', '-$y+1/4'], ['$x+3/4', '-$z+3/4', '$y+1/4'], ['$z+1/4', '$y+3/4', '-$x+3/4'], ['$z+3/4', '-$y+3/4', '$x+1/4'], ['-$z+3/4', '$y+1/4', '$x+3/4'], ['-$z+1/4', '-$y+1/4', '-$x+1/4']], }, 'p 41 3 2' => { number => 213, schoenflies => 'o^7', thirtyfive => 'p 41 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/4'], ['-$x+1/4', '$z+3/4', '$y+1/4'], ['-$x+3/4', '-$z+3/4', '-$y+3/4'], ['$x+1/4', '-$z+1/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/4'], ['$z+1/4', '-$y+1/4', '$x+3/4'], ['-$z+1/4', '$y+3/4', '$x+1/4'], ['-$z+3/4', '-$y+3/4', '-$x+3/4']], }, 'i 41 3 2' => { number => 214, schoenflies => 'o^8', thirtyfive => 'i 41 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/4'], ['-$x+1/4', '$z+3/4', '$y+1/4'], ['-$x+3/4', '-$z+3/4', '-$y+3/4'], ['$x+1/4', '-$z+1/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/4'], ['$z+1/4', '-$y+1/4', '$x+3/4'], ['-$z+1/4', '$y+3/4', '$x+1/4'], ['-$z+3/4', '-$y+3/4', '-$x+3/4']], }, 'p -4 3 m' => { number => 215, schoenflies => 't_d^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$z', '$y', '$x'], ['$z', '-$y', '-$x'], ['-$z', '$y', '-$x'], ['-$z', '-$y', '$x']], }, 'f -4 3 m' => { number => 216, schoenflies => 't_d^2', shorthand => ['zincblende', 'zns'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$z', '$y', '$x'], ['$z', '-$y', '-$x'], ['-$z', '$y', '-$x'], ['-$z', '-$y', '$x']], }, 'i -4 3 m' => { number => 217, schoenflies => 't_d^3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$z', '$y', '$x'], ['$z', '-$y', '-$x'], ['-$z', '$y', '-$x'], ['-$z', '-$y', '$x']], }, 'p -4 3 n' => { number => 218, schoenflies => 't_d^4', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2']], }, 'f -4 3 c' => { number => 219, schoenflies => 't_d^5', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2']], }, 'i -4 3 d' => { number => 220, schoenflies => 't_d^6', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+1/4', '$x+1/4', '$z+1/4'], ['-$y+1/4', '-$x+3/4', '$z+3/4'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$x+1/4', '$z+1/4', '$y+1/4'], ['-$x+3/4', '$z+3/4', '-$y+1/4'], ['-$x+1/4', '-$z+3/4', '$y+3/4'], ['$x+3/4', '-$z+1/4', '-$y+3/4'], ['$z+1/4', '$y+1/4', '$x+1/4'], ['$z+3/4', '-$y+1/4', '-$x+3/4'], ['-$z+3/4', '$y+3/4', '-$x+1/4'], ['-$z+1/4', '-$y+3/4', '$x+3/4']], }, 'p m -3 m' => { number => 221, schoenflies => 'o_h^1', full => 'p 4/m -3 2/m', thirtyfive => 'p m 3 m', shorthand => ['cubic', 'cscl', 'perov', 'perovskite'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z'], ['-$y', '$x', '-$z'], ['$y', '-$x', '-$z'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$z', '-$y', '$x'], ['-$z', '$y', '-$x'], ['$z', '-$y', '-$x'], ['$z', '$y', '$x']], }, 'p n -3 n' => { number => 222, schoenflies => 'o_h^2', full => 'p 4/n -3 2/n', thirtyfive => 'p n 3 n', shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$z', '$x', '$y'], ['$z', '-$x+1/2', '-$y+1/2'], ['-$z+1/2', '-$x+1/2', '$y'], ['-$z+1/2', '$x', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y+1/2', '$z', '-$x+1/2'], ['$y', '-$z+1/2', '-$x+1/2'], ['-$y+1/2', '-$z+1/2', '$x'], ['$y', '$x', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y', '-$x+1/2', '$z'], ['-$y+1/2', '$x', '$z'], ['$x', '$z', '-$y+1/2'], ['-$x+1/2', '$z', '$y'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x', '-$z+1/2', '$y'], ['$z', '$y', '-$x+1/2'], ['$z', '-$y+1/2', '$x'], ['-$z+1/2', '$y', '$x'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$z', '-$x', '-$y'], ['-$z', '$x+1/2', '$y+1/2'], ['$z+1/2', '$x+1/2', '-$y'], ['$z+1/2', '-$x', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y+1/2', '-$z', '$x+1/2'], ['-$y', '$z+1/2', '$x+1/2'], ['$y+1/2', '$z+1/2', '-$x'], ['-$y', '-$x', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y', '$x+1/2', '-$z'], ['$y+1/2', '-$x', '-$z'], ['-$x', '-$z', '$y+1/2'], ['$x+1/2', '-$z', '-$y'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x', '$z+1/2', '-$y'], ['-$z', '-$y', '$x+1/2'], ['-$z', '$y+1/2', '-$x'], ['$z+1/2', '-$y', '-$x'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'p m -3 n' => { number => 223, schoenflies => 'o_h^3', thirtyfive => 'p m 3 n', full => 'p 42/m -3 2/n', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '-$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '$x+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'p n -3 m' => { number => 224, schoenflies => 'o_h^4', full => 'p 42/n -3 2/m', thirtyfive => 'p n 3 m', shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$z', '$x', '$y'], ['$z', '-$x+1/2', '-$y+1/2'], ['-$z+1/2', '-$x+1/2', '$y'], ['-$z+1/2', '$x', '-$y+1/2'], ['$y+1/2', '$z', '$x+1/2'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z+1/2', '$x'], ['$y+1/2', '$x+1/2', '-$z'], ['-$y', '-$x', '-$z'], ['$y+1/2', '-$x', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y'], ['-$x', '$z+1/2', '$y+1/2'], ['-$x', '-$z', '-$y'], ['$x+1/2', '-$z', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x'], ['$z+1/2', '-$y', '$x+1/2'], ['-$z', '$y+1/2', '$x+1/2'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$z', '-$x', '-$y'], ['-$z', '$x+1/2', '$y+1/2'], ['$z+1/2', '$x+1/2', '-$y'], ['$z+1/2', '-$x', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y+1/2', '-$z', '$x+1/2'], ['-$y', '$z+1/2', '$x+1/2'], ['$y+1/2', '$z+1/2', '-$x'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y', '$x', '$z'], ['-$y+1/2', '$x', '-$z+1/2'], ['$y', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '$y'], ['$x', '-$z+1/2', '-$y+1/2'], ['$x', '$z', '$y'], ['-$x+1/2', '$z', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '$x'], ['-$z+1/2', '$y', '-$x+1/2'], ['$z', '-$y+1/2', '-$x+1/2'], ['$z', '$y', '$x']], }, 'f m -3 m' => { number => 225, schoenflies => 'o_h^5', full => 'f 4/m -3 2/m', thirtyfive => 'f m 3 m', shorthand => ['fcc', 'salt', 'nacl'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z'], ['-$y', '$x', '-$z'], ['$y', '-$x', '-$z'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$z', '-$y', '$x'], ['-$z', '$y', '-$x'], ['$z', '-$y', '-$x'], ['$z', '$y', '$x']], }, 'f m -3 c' => { number => 226, schoenflies => 'o_h^6', full => 'f 4/m -3 2/c', thirtyfive => 'f m 3 c', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '-$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '$x+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'f d -3 m' => { number => 227, schoenflies => 'o_h^7', full => 'f 41/d -3 2/m', thirtyfive => 'f d 3 m', shorthand => ['diamond'], shiftvec => [-1/8, -1/8, -1/8], positions => [['$x', '$y', '$z'], ['-$x+3/4', '-$y+1/4', '$z+1/2'], ['-$x+1/4', '$y+1/2', '-$z+3/4'], ['$x+1/2', '-$y+3/4', '-$z+1/4'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+3/4', '-$y+1/4'], ['-$z+3/4', '-$x+1/4', '$y+1/2'], ['-$z+1/4', '$x+1/2', '-$y+3/4'], ['$y', '$z', '$x'], ['-$y+1/4', '$z+1/2', '-$x+3/4'], ['$y+1/2', '-$z+3/4', '-$x+1/4'], ['-$y+3/4', '-$z+1/4', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/2'], ['-$y', '-$x', '-$z'], ['$y+1/4', '-$x+1/2', '$z+3/4'], ['-$y+1/2', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/2'], ['-$x+1/2', '$z+3/4', '$y+1/4'], ['-$x', '-$z', '-$y'], ['$x+1/4', '-$z+1/2', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/2'], ['$z+1/4', '-$y+1/2', '$x+3/4'], ['-$z+1/2', '$y+3/4', '$x+1/4'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x+1/4', '$y+3/4', '-$z+1/2'], ['$x+3/4', '-$y+1/2', '$z+1/4'], ['-$x+1/2', '$y+1/4', '$z+3/4'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/4', '$y+3/4'], ['$z+1/4', '$x+3/4', '-$y+1/2'], ['$z+3/4', '-$x+1/2', '$y+1/4'], ['-$y', '-$z', '-$x'], ['$y+3/4', '-$z+1/2', '$x+1/4'], ['-$y+1/2', '$z+1/4', '$x+3/4'], ['$y+1/4', '$z+3/4', '-$x+1/2'], ['-$y+1/4', '-$x+3/4', '$z+1/2'], ['$y', '$x', '$z'], ['-$y+3/4', '$x+1/2', '-$z+1/4'], ['$y+1/2', '-$x+1/4', '-$z+3/4'], ['-$x+1/4', '-$z+3/4', '$y+1/2'], ['$x+1/2', '-$z+1/4', '-$y+3/4'], ['$x', '$z', '$y'], ['-$x+3/4', '$z+1/2', '-$y+1/4'], ['-$z+1/4', '-$y+3/4', '$x+1/2'], ['-$z+3/4', '$y+1/2', '-$x+1/4'], ['$z+1/2', '-$y+1/4', '-$x+3/4'], ['$z', '$y', '$x']], }, 'f d -3 c' => { number => 228, schoenflies => 'o_h^8', full => 'f 41/d -3 2/c', thirtyfive => 'f d 3 c', shiftvec => [ -3/8, -3/8, -3/8 ], positions => [['$x', '$y', '$z'], ['-$x+1/4', '-$y+3/4', '$z+1/2'], ['-$x+3/4', '$y+1/2', '-$z+1/4'], ['$x+1/2', '-$y+1/4', '-$z+3/4'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/4', '-$y+3/4'], ['-$z+1/4', '-$x+3/4', '$y+1/2'], ['-$z+3/4', '$x+1/2', '-$y+1/4'], ['$y', '$z', '$x'], ['-$y+3/4', '$z+1/2', '-$x+1/4'], ['$y+1/2', '-$z+1/4', '-$x+3/4'], ['-$y+1/4', '-$z+3/4', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/4', '-$x', '$z+3/4'], ['-$y', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y'], ['-$x', '$z+3/4', '$y+1/4'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/4', '-$z', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x'], ['$z+1/4', '-$y', '$x+3/4'], ['-$z', '$y+3/4', '$x+1/4'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+3/4', '$y+1/4', '-$z+1/2'], ['$x+1/4', '-$y+1/2', '$z+3/4'], ['-$x+1/2', '$y+3/4', '$z+1/4'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+3/4', '$y+1/4'], ['$z+3/4', '$x+1/4', '-$y+1/2'], ['$z+1/4', '-$x+1/2', '$y+3/4'], ['-$y', '-$z', '-$x'], ['$y+1/4', '-$z+1/2', '$x+3/4'], ['-$y+1/2', '$z+3/4', '$x+1/4'], ['$y+3/4', '$z+1/4', '-$x+1/2'], ['-$y+1/4', '-$x+3/4', '$z'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+3/4', '$x', '-$z+1/4'], ['$y', '-$x+1/4', '-$z+3/4'], ['-$x+1/4', '-$z+3/4', '$y'], ['$x', '-$z+1/4', '-$y+3/4'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+3/4', '$z', '-$y+1/2'], ['-$z+1/4', '-$y+3/4', '$x'], ['-$z+3/4', '$y', '-$x+1/4'], ['$z', '-$y+1/4', '-$x+3/4'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'i m -3 m' => { number => 229, schoenflies => 'o_h^9', full => 'i 4/m -3 2/m', shorthand => ['bcc'], thirtyfive => 'i m 3 m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z'], ['-$y', '$x', '-$z'], ['$y', '-$x', '-$z'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$z', '-$y', '$x'], ['-$z', '$y', '-$x'], ['$z', '-$y', '-$x'], ['$z', '$y', '$x']], }, 'i a -3 d' => { number => 230, schoenflies => 'o_h^10', full => 'i 41/a -3 2/d', thirtyfive => 'i a 3 d', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/4'], ['-$y+3/4', '-$x+3/4', '-$z+3/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/4'], ['-$x+1/4', '$z+3/4', '$y+1/4'], ['-$x+3/4', '-$z+3/4', '-$y+3/4'], ['$x+1/4', '-$z+1/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/4'], ['$z+1/4', '-$y+1/4', '$x+3/4'], ['-$z+1/4', '$y+3/4', '$x+1/4'], ['-$z+3/4', '-$y+3/4', '-$x+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/2', '$y'], ['$z+1/2', '$x', '-$y+1/2'], ['$z', '-$x+1/2', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y', '-$z+1/2', '$x+1/2'], ['-$y+1/2', '$z+1/2', '$x'], ['$y+1/2', '$z', '-$x+1/2'], ['-$y+1/4', '-$x+3/4', '$z+3/4'], ['$y+1/4', '$x+1/4', '$z+1/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$x+1/4', '-$z+3/4', '$y+3/4'], ['$x+3/4', '-$z+1/4', '-$y+3/4'], ['$x+1/4', '$z+1/4', '$y+1/4'], ['-$x+3/4', '$z+3/4', '-$y+1/4'], ['-$z+1/4', '-$y+3/4', '$x+3/4'], ['-$z+3/4', '$y+3/4', '-$x+1/4'], ['$z+3/4', '-$y+1/4', '-$x+3/4'], ['$z+1/4', '$y+1/4', '$x+1/4']], }, ); my $thisdir = &identify_self; my $outfile = File::Spec -> catfile($thisdir, "space_groups.db"); (-e $outfile) && do { print " Removing old space_groups.db.\n"; unlink($outfile); }; print " Saving space_groups.db to disk.\n"; ##Storable: nstore(\%space_groups, $outfile) or die "can't store hash: $!\n"; ##end Storable: ##MLDBM: ## tie my %save_hash, 'MLDBM', "space_groups.db", O_CREAT|O_RDWR, 0644 or die $!; ## (tied %save_hash) -> DumpMeth('portable'); # Ask for portable binary ## %save_hash = %space_groups; ## untie %save_hash; ##end MLDBM: sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; 1; ## Local Variables: ## time-stamp-line-limit: 25 ## End: ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Xray/Atoms.pm������������������������������������������������������������������0000755�0001750�0001750�00000162151�11325417643�015771� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#! /usr/bin/perl -w ###################################################################### ## This is the Xray::Atoms.pm module. It contains various subroutines ## used by the various versions of atoms. See the pod for details and ## one of the atoms versions for how they are implemented. ## ## This program is copyright (c) 1998-2006, 2009 Bruce Ravel ## <bravel@anl.gov> ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ## ###################################################################### ## Time-stamp: <2009-11-03 16:40:40 bruce> ###################################################################### ## Code: =head1 NAME Xray::Atoms - Utilities and data structures for the Atoms program =head1 SYNOPSIS use Xray::Xtal; use Xray::Atoms qw(parse_input keyword_defaults parse_atp absorption mcmaster); =head1 DESCRIPTION This module contains the utility subroutines used by the program Atoms. It defines a number of exportable routines for performing chores specific to Atoms. It also defines an object for storing input data to the various programs which use this file. For details about the crystallographic objects used by Atoms, see L<Xray::Xtal>. There are several versions of Atoms with different user interfaces all of which use routines from this module. These include the command line, Tk, and CGI versions. =cut ; package Xray::Atoms; use strict; use vars qw($VERSION $atoms_dir $languages @available_languages $cvs_info $module_version $messages @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT_OK = qw(build_cluster number rcdirectory rcfile_name absorption mcmaster i_zero self); $VERSION = '3.0beta10'; $cvs_info = '$Id: Atoms.pm,v 1.40 2001/12/21 02:28:44 bruce Exp $ '; $module_version = 1.41; #(split(' ', $cvs_info))[2]; use Carp; ##use Safe; use Xray::Xtal; use Xray::Absorption; use Xray::FluorescenceEXAFS; use Chemistry::Elements qw(get_name get_Z get_symbol); use Statistics::Descriptive; use Text::Abbrev; use File::Basename; use Ifeffit::FindFile; my $STAR_Parser_exists = (eval "require STAR::Parser"); if ($STAR_Parser_exists) { import STAR::Parser; require STAR::DataBlock; import STAR::DataBlock; }; #use constant EV2RYD => 13.605698; use constant EPSILON => 0.00001; my $elem_match = '([BCFHIKNOPSUVWY]|A[cglrstu]|B[aeir]|C[adelorsu]|Dy|E[ru]|F[er]|G[ade]|H[efgo]|I[nr]|Kr|L[aiu]|M[gno]|N[abdeip]|Os|P[abdmortu]|R[abehnu]|S[bceimnr]|T[abcehilm]|Xe|Yb|Z[nr])'; ## location of atp files use File::Spec; use vars qw($atp_dir $lib_dir $is_windows); $is_windows = $Ifeffit::FindFile::is_windows; $atoms_dir = Xray::Xtal::identify_self(); $atp_dir = ($is_windows) ? Ifeffit::FindFile->find("atoms", "atp_sys") : File::Spec->catfile($atoms_dir, "atp"); $lib_dir = ($is_windows) ? Ifeffit::FindFile->find("atoms", "xray_lib") : File::Spec->catfile($atoms_dir, "lib"); ## my $languagerc = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? ## File::Spec->catfile($lib_dir, "languages"); ## eval "do '$languagerc'" or warn "Language rc file not found. Using English.$/"; use vars qw(%meta %colors %fonts); ## use vars qw($always_write_feff $atoms_language $write_to_pwd ## $prefer_feff_eight $absorption_tables $dafs_default ## $plotting_hook $default_filepath $unused_modifier ## $display_balloons $no_crystal_warnings $one_frame $convolve_dafs ## $never_ask_to_save $ADB_location); %meta = (ADB_location => "http://cars9.uchicago.edu/atomsdb/", absorption_tables => 'elam', always_write_feff => 0, atoms_language => 'english', convolve_dafs => 1, dafs_default => 'cl', default_filepath => '', display_balloons => 1, never_ask_to_save => 0, no_crystal_warnings => 0, one_frame => 1, plotting_hook => '', prefer_feff_eight => 0, unused_modifier => 'Shift', write_to_pwd => 1, ); ## keep these refs to anon hashes so as not to break rcfiles from ## alpha16 and earlier ## use vars qw(); # unused variables from atomsrc ## ## must declare variables for colors and fonts for TkAtoms ## use vars qw($c_foreground $c_background $c_trough $c_entry $c_label ## $c_balloon $c_button $c_buttonActive $c_sgbActive $c_sgbGroup ## $c_done $c_todo $c_plot ## $f_balloon $f_label $f_menu $f_button $f_header $f_entry $f_sgb); use vars qw($rcfile); $rcfile = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? File::Spec->catfile($lib_dir, "tkatoms.ini"): File::Spec->catfile($lib_dir, "atomsrc"); (-e $rcfile) and &read_rc($rcfile); my $users_rc = &rcfile_name; (-e $users_rc) and &read_rc($users_rc); $meta{atoms_language} = lc($meta{atoms_language}); $meta{absorption_tables} = lc($meta{absorption_tables}); Xray::Absorption -> load($meta{absorption_tables}); #Xray::Absorption -> load('Elam'); $meta{unused_modifier} = ucfirst($meta{unused_modifier}); ($meta{unused_modifier} =~ /Alt|Control|Meta|Shift/) or $meta{unused_modifier} = 'Shift'; my $language_file; if (not $languages) { $language_file = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? File::Spec->catfile($lib_dir, "atomsrc.en"): File::Spec->catfile($lib_dir, "atomsrc.en"); } else { $language_file = "atomsrc." . $$languages{$meta{atoms_language}}; $language_file = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? File::Spec->catfile($lib_dir, $language_file): File::Spec->catfile($lib_dir, $language_file); unless (-e $language_file) { $language_file = (($^O eq 'MSWin32') or ($^O eq 'cygwin')) ? File::Spec->catfile($lib_dir, "atomsrc.en"): File::Spec->catfile($lib_dir, "atomsrc.en"); }; }; eval "do '$language_file'"; # read strings ($meta{atoms_language} eq 'english') or Xray::Xtal::set_language($meta{atoms_language}); my $overfull_margin = 0.1; # Preloaded methods go here. =head1 THE KEYWORDS OBJECT To simplify the handling of input data, this module provides an object. It is used like this: my $keywords = Xray::Atoms -> new(); $keywords -> make('rmax' => 5.7) The make method is the general way of storing data in the keywords object. In general, this method assumes that the keyword takes a scalar value. The data structure is just a hash, so the keyword can be anything. Indeed, keyword recognition is not done in this module. Keyword/value pairs are just blindly stored for later processing. Several keywords are treated specially because they are commonly used in the programs included in the Atoms package. These keywords a b c alpha beta gamma argon krypton nitrogen rmax are treated as numbers. This means that they are eval-ed (and so can be short expressions like 1/2 or 3.5+0.001) and return 0 if they cannot be interpreted as numbers. This evaluation is done in a taint-safe manner. A couple of keywords are treated specially. $keywords -> make(title=>'This is a title!'); pushes the given string onto an anonymous array of strings. In this way, any number of title lines can be kept in the object. The C<shift> keyword is also handled specially. This takes three arguments, the three components of the shift vector. A syntax like this works fine: $keywords -> make('shift' => $x, $y, $z); This stores the three values of the shift vector as an anonymous array. =cut sub new { my $classname = shift; my $self = {}; # fuctional keywords $self->{'title'} = []; $self->{'edge'} = ""; $self->{'core'} = ""; $self->{'argon'} = 0; $self->{'krypton'} = 0; $self->{'nitrogen'} = 0; $self->{'rmax'} = 0; $self->{'shift'} = [0,0,0]; # lattice parameters $self->{'space'} = ''; $self->{'a'} = 0; $self->{'b'} = 0; $self->{'c'} = 0; $self->{'alpha'} = 0; $self->{'beta'} = 0; $self->{'gamma'} = 0; # sites $self->{'sites'} = []; # operational keywords $self->{'overfull_margin'} = 0.1; $self->{'found_output'} = 0; $self->{'quiet'} = 0; $self->{'program'} = 'atoms'; # atp flags my @atpfiles = (); my @atp_dir_list = (); push @atp_dir_list, $Xray::Atoms::atp_dir; push @atp_dir_list, File::Spec->catfile(&rcdirectory, "atp"); foreach my $dir (@atp_dir_list) { if (-d $dir) { opendir (ATPDIR, $dir) || die $$messages{'no_directory'} . " " . $dir . $/; push @atpfiles, grep /\.atp/, readdir ATPDIR; closedir ATPDIR; }; }; ## feff feff8 p1 unit alchemy xyz geom symmetry test $self->{'files'} = {}; # feff potentials $self->{'ipots'} = 'species'; # 'sites' $self->{'ipot_vals'} = {}; $self->{'always_feff'} = $meta{always_write_feff}; $self->{'prefer_feff_8'} = $meta{prefer_feff_eight}; $self->{'language'} = $meta{atoms_language}; $self->{'write_to_pwd'} = $meta{write_to_pwd}; bless($self, $classname); return $self; }; # dafs ##"fdat" => 0, "refile" => "reflect.dat", ##"qvec" => (0,0,0), "nepoints" => 100, ##"feout" => "fe.dat", "egrid" => 1, ##"reflections" => (0,0,0), "noanomalous" => 0 ); ## corrections, index sub make { my $self = shift; unless (($#_ % 2) || (grep /\b(files|sites)\b/, @_)) { my $this = (caller(0))[3]; croak "$this " . $$messages{make_error}; return; }; my $die = $self->{die} || 1; while (@_) { my $att = lc(shift); my $value = shift; KEYWORDS: { ($att eq 'title') && do { foreach my $l (split(/\n/, $value)) { push @{$self->{'title'}}, $l unless ($l =~ /^\s*$/); }; last KEYWORDS; }; ($att =~ /(shift|qvec)/) && do { my $v1 = number($value, $die, $self); my $v2 = number(shift, $die, $self); my $v3 = number(shift, $die, $self); $self->{$1} = [$v1, $v2, $v3]; last KEYWORDS; }; ($att =~ /^(argon|krypton|nitrogen|rmax)$/) && do { $self->{$1} = number($value, $die, $self); last KEYWORDS; }; ($att =~ /^(a|b|c|alpha|beta|gamma)$/) && do { $self->{$1} = number($value, $die, $self); last KEYWORDS; }; ($att eq 'atp') && do { $value = $value; $self->{atp}{$value} = 1; last KEYWORDS; }; ($att eq 'files') && do { $value = lc($value); my $v2 = shift; ($v2 =~ /^\s*$/) and $v2 = undef; $self->{files}{$value} = $v2; last KEYWORDS; }; ($att eq 'sites') && do { my $e = $value; my $x = number(shift, $die, $self); my $y = number(shift, $die, $self); my $z = number(shift, $die, $self); my $t = shift; my $o = number(shift, $die, $self); push @{$self->{'sites'}}, [$e, $x, $y, $z, $t, $o]; last KEYWORDS; }; do { $self->{$att} = $value; last KEYWORDS; }; }; }; return $self; }; =head1 METHODS =head2 C<parse_input> This method is used by atoms to read an atoms input file. It is typically called by $keywords -> parse_input($file, 0); The first argument is the name of the input file. The input file is presumed to be of the atoms.inp sort unless the file extension is C<.cif>, in which case it is presumed to be a CIF file. This check is made case-insensitively. The second argument is tells the error trapping mechnism what kind of environment you are working in. If you have written a command-line program, it should be 0. In a Tk program, it should 1. In a CGI script it should be 2. The contents of the file are parsed and stored in a keywords object. The method is fairly clever about interpreting the file and offering warning and error messages. It interprets numbers in a fairly secure manner, thus allowing simple math expressions to be used in the atom list and as the shift vectors. Alternately, you can pass a CIF file with the syntax $keywords -> parse_input($file, 0, 'cif'); or $keywords -> parse_input($file, 0, 'cif', 2); The third argument is "cif" or "inp" to specify the input file type. The fourth argument tells the CIF parser which structure to use from a multi-structure file. =cut $$::messages{adb_unknown} = "You requested an unknown ADB file"; sub parse_input { my $href = abbrev qw(a alpha argon atoms b basis beta c core corrections edge egrid emax emin egrid estep dopants fdat feff feff8 gamma geom index ipots krypton nepoints nitrogen noanomalous out output p1 qvec refile reflection reflections rmax shift space title unit xanes); my $keys = shift; my ($file, $die, $type, $entry) = @_; $type ||= 'inp'; $type = ($type =~ /cif/i) ? "cif" : "inp"; $entry ||= 0; my ($nsites, $ntitles, $iline) = (0,0,0); ## is this a CIF file? my ($nn,$pp,$suff) = fileparse($file, ".inp", ".INP", ".Inp", ".cif", ".CIF", ".Cif"); cif($keys, $file ,$entry), return if ($STAR_Parser_exists and ((lc($type) eq 'cif') or ($suff =~ /cif$/i))); ## divy up the keywords into birds of ## a feather my @normal = ("argon", "center", "core", "ipots", "krypton", "nitrogen", "rmax"); ##my @logicals = (); my @threevecs = ("shift", "dafs", "qvec", "reflection"); my @cellwords = ("a", "alpha", "b", "beta", "c", "gamma"); my @output_types = ("feff", "feff8", "p1", "geom", "unit", "out"); my @dafs = ("emin", "emax", "estep", "egrid"); my @deprecated = ("fdat", "nepoints", "xanes", "modules", "message", "noanomalous", "self", "i0", "mcmaster", "dwarf", "reflections", "refile", "egrid", "index", "corrections"); my ($term, $prompt, $stdin); my $fh; if ($file =~ /^http:/) { if (eval "require LWP::Simple") { unless (LWP::Simple::head($file)) { # handle unknown ADB file $keys -> warn_or_die("$$::messages{adb_unknown}:\n\t$file.\n", $die); return; }; open ($fh, "GET $file |") or die "A pipe using LWP::Simple could not be opened to fetch ADB file.\n"; } else { die "You must install LWP::Simple to fetch ADB files.\n"; }; } elsif ($file ne '____stdin') { open ($fh, $file) || die "could not open " . $file . " for reading" . $/; }; ## what about STDIN??? READ: while (<$fh>) { my @line = (); ++$iline; next if /^\s*$/; # skip blanks next if /^\s*[!\#%*]/; # skip comment lines chomp; (m/<HTML>/) and do { # handle an unknown ADB file name }; (my $line = $_) =~ s/^\s+//; # trim leading blanks $line =~ s/\r//g; # strip spurious control-M characters @line = split(/\s*[ \t=,]\s*/, $line); KEYWORDS: while (@line) { my $word = lc(shift @line); next READ if ($word =~ /^[!\#%*]/); # skip comment lines my $wasword = $word; $word = $href -> {$word}; $word ||= $wasword; ## unless ($word) { ## my $message = "\"$wasword\": " . $$messages{'unknown_keyword'} . ## ", " . $$messages{'line'} . " $..$/"; ## $keys -> warn_or_die($message, $die); ## next READ; ## }; ($word eq "end") && last READ; ## title/comment ($word =~ /^(com|tit)/) && do { ## trim `title' or `comment' and leading spaces $line =~ s/^\s+//; my $string = substr($line, length($word)); $string =~ s/^\s+//; $string =~ s/^=//; $string =~ s/^\s+//; unless ($keys -> {"quiet"}) { print STDOUT " ", $$messages{'title'}, " > ", substr($string, 0, 59), "$/"; }; $keys -> make('title'=>$string); foreach my $a (@line) { shift @line; }; next READ; }; ## edge/hole can be error-checked en ## passant ($word =~ /^(edg|hol)/) && do { my $value = shift @line; $keys -> make('edge'=>$value); next KEYWORDS; }; ## keywords which take the next word ## literally ## argon center core krypton nitrogen rmax (grep(/\b$word\b/, @normal)) && do { ($word eq "center") && ($word = "core"); my $value = shift @line; $keys -> make($word=>$value); next KEYWORDS; }; ## DAFS keywords which take the next ## word literally: emin estep emax (grep(/\b$word\b/, @dafs)) && do { ($word eq "egrid") && ($word = "estep"); my $value = shift @line; $keys -> make($word=>$value); next KEYWORDS; }; ## three vectors, take the next three ## words literally (grep(/\b$word\b/, @threevecs)) && do { my @value; $value[0] = shift @line; $value[1] = shift @line; $value[2] = shift @line; ($word eq "dafs") && ($word = "qvec"); ($word eq "reflection") && ($word = "qvec"); ## ----- evaluate the coordinates safely ## see `perldoc Safe' for details ## my $message = $$messages{'tainted_vector'} . $/; ## $message .= $$messages{'file'} . ": $file, "; ## $message .= $$messages{'line'} . ": $.$/"; ## my $cpt = new Safe; ## ##$cpt->share('@value'); ## $ {$cpt->varglob('x')} = $cpt->reval($value[0]); ## $ {$cpt->varglob('y')} = $cpt->reval($value[1]); ## $ {$cpt->varglob('z')} = $cpt->reval($value[2]); ## @value = ($ {$cpt->varglob('x')}, $ {$cpt->varglob('y')}, ## $ {$cpt->varglob('z')} ); ## test_safe_return($message, @value); ## this is a much weaker form of security, but it works with ## PerlApp @value = map {number($_,$die,$keys)} @value; ## ----- end of safe evaluation $keys -> make($word=>$value[0],$value[1],$value[2]); next KEYWORDS; }; ## logical flags and diagnostics take ## boolean values, on if next word is ## yes, true, or on ##(grep(/\b$word\b/, @logicals)) && do { ## my $value = shift @line; ## $keywords{$word} = ($value =~ /^(t|y|on)/) ? 1 : 0; ## next KEYWORDS; ##}; ## output styles take filenames ($word =~ /^outp/) && do { my $type = shift @line; my $value = shift @line; #push @$outputs, $type; if ($keys->{'program'} eq 'dafs') { undef $keys->{atp}; undef $keys->{files}; }; $keys -> make('atp' => $type); $keys -> make('files' => $type, $value); $keys -> make("found_output" => 1); next KEYWORDS; }; ## backwards compatability (grep(/\b$word\b/, @output_types)) && do { my $value = shift @line; if ($word eq "out") { $keys -> make('atp'=>'feff', 'feff'=>$value); #push @$outputs, "feff"; } else { my $set = ($value =~ /^(t|y|on)/); if ($set) { $keys -> make('atp'=>$word); ## ($word eq "feff") && ($keys -> make('feff' => "feff.inp")); ## ($word eq "feff8") && ($keys -> make('feff8'=> "feff.inp")); ## ($word eq "geom") && ($keys -> make('geom' => "geom.dat")); ## ($word eq "p1") && ($keys -> make('p1' => "p1.inp" )); ## ($word eq "unit") && ($keys -> make('unit' => "unit.dat")); #push @$outputs, $word; }; }; next KEYWORDS; }; ## deprecated keywords (grep(/\b$word\b/, @deprecated)) && do { shift @line; my $mess = "\"$word\": " . $$messages{'deprecated'} . ", " . $$messages{'line'} . " $..$/"; warn $mess; ($word =~ /dafs|reflections|qvec/) && do { shift @line; shift @line; }; next KEYWORDS; }; ## space group symbol ($word =~ /^spa/) && do { my $lline = lc($line); my $space = substr($line, index($lline,"space")+6); $space =~ s/^[\s=,]+//; $space = substr($space, 0, 10); # next 10 characters $space =~ s/[!\#%*].*$//; # trim off comments $keys -> make('space'=>$space); foreach my $x (split " ", $space) { shift @line; }; next KEYWORDS; }; ## a,b,c,alpha,beta,gamma (grep(/\b$word\b/, @cellwords)) && do { my $value = shift @line; $value = sprintf "%11.7f", $value; my $attribute = lc $word; $keys -> make($attribute=>$value); ## the angle attribute carries the most recently set angle ## this is needed to correctly interpret monoclinic cells ## with all angles equal to 90 (pathology!!) ##($attribute =~ /(alpha|beta|gamma)/i) && ## ($cell -> make( "Angle"=>$1 ) ); next KEYWORDS; }; ## site methods ($word =~ /^dop/) && do { my $mess = $$messages{'dopants'} . ", " . $$messages{'line'} . " $..$/"; $keys -> warn_or_die($mess, $die); shift @line; shift @line; shift @line; next KEYWORDS; }; ($word =~ /^bas/) && do { croak $$messages{'basis'}, $/; next KEYWORDS; }; ($word =~ /^ato/) && do { my $nip = 0; ATOMS: while (1) { $_ = <$fh>; (! $_) && last KEYWORDS; ++$iline; last KEYWORDS if /---/; next ATOMS if /^\s*$/; # skip blanks next ATOMS if /^\s*[!\#%*]/; # skip comment lines chomp; my @line = split; my $save = $line[0]; $line[0] = get_symbol($line[0]); unless ($line[0]) { if ($die == 0) { my $mess = join(" ", $save, $$messages{not_an_element}, $$messages{at_line}, $iline, $/); die $mess; } else { $line[0] = "??"; ##my $mess = join(" ", $save, "is not an element symbol", $/); ##$keys -> warn_or_die($mess, $die); }; }; ## ----- evaluate the coordinates safely ## see `perldoc Safe' for details ## this is a much weaker form of security, but it works with ## PerlApp my @xyz = map {number($_, $die, $keys)} ($line[1], $line[2], $line[3]); ## my $message = $$messages{'tainted_atoms'} . $/; ## $message .= $$messages{'file'} . ": $file, "; ## $message .= $$messages{'line'} . ": $.$/"; ## my $cpt = new Safe; ## ##$cpt->share('@xyz'); ## $ {$cpt->varglob('x')} = $cpt->reval($xyz[0]); ## $ {$cpt->varglob('y')} = $cpt->reval($xyz[1]); ## $ {$cpt->varglob('z')} = $cpt->reval($xyz[2]); ## @xyz = ($ {$cpt->varglob('x')}, $ {$cpt->varglob('y')}, ## $ {$cpt->varglob('z')} ); ## test_safe_return($message, @xyz); # @xyz = map {sprintf "%11.7f", $_} @xyz; ## ----- end of safe evaluation if (defined $line[4]) { ## if the fourth column matches a C float, assume it is an ## occupancy and that the tag should be "" if ($line[4] =~ /^([+-]?)(?=\d|\.\d)\d*(\.\d*)?([Ee]([+-]?\d+))?$/) { $line[5] = $line[4]; $line[4] = ""; }; } else { ($line[4] = ""); }; ## test fifth column to see if it is an occupancy (defined $line[5]) || ($line[5] = 1); if ($line[5] =~ /^([+-]?)(?=\d|\.\d)\d*(\.\d*)?([Ee]([+-]?\d+))?$/) { $line[5] = number($line[5], $die, $keys); ($line[5] =~ /^([+-]?)(?=\d|\.\d)\d*(\.\d*)?([Ee]([+-]?\d+))?$/) || ($line[5] = 1); } else { $line[5] = 1; }; $keys -> make('sites'=> $line[0], $xyz[0], $xyz[1], $xyz[2], $line[4], $line[5]); ++$nsites; my $this = lc($line[0]); }; }; ## unknown keyword, store it anyway ($word) && do { my $value = shift @line; $keys -> make($word=>$value); ## my $message = "\"$word\": " . $$messages{'unknown_keyword'} . ## ", " . $$messages{'line'} . "$..$/"; ## warn $message; ## shift @line; next KEYWORDS; }; }; }; close $fh; }; =head2 C<cif> This method reads from a CIF file and loads the data into keywords object. =cut ## this is ungainly due to the mismatch in nomenclature and verbosity ## of my stuff and the STAR stuff. sub cif { my ($keys, $file, $which) = @_; my @datablocks = STAR::Parser->parse($file); my $datablock = $datablocks[$which]; ## if STAR::Checker->check(-datablock=>$datablocks[0]); my @item; ## titles: consider various common title-like entries, strip white ## space characters and stuff them into the title attribute @item = $datablock->get_item_data(-item=>"_chemical_name_mineral"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); @item = $datablock->get_item_data(-item=>"_chemical_name_systematic"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); @item = $datablock->get_item_data(-item=>"_chemical_formula_structural"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); @item = $datablock->get_item_data(-item=>"_chemical_formula_sum"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); @item = $datablock->get_item_data(-item=>"_publ_author_name"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); @item = $datablock->get_item_data(-item=>"_citation_journal_abbrev"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); @item = $datablock->get_item_data(-item=>"_publ_section_title"); $item[0] ||= ""; $item[0] =~ s/ //g; chomp $item[0]; $keys->make(title=>$item[0]) unless ($item[0] =~ /^\s*$/); ## space group: try the number then the NM symbol and canonicalize it @item = $datablock->get_item_data(-item=>"_symmetry_Int_Tables_number"); my @sg = Xray::Xtal::Cell::canonicalize_symbol($item[0]); unless ($sg[0]) { @item = $datablock->get_item_data(-item=>"_symmetry_space_group_name_H-M"); @sg = Xray::Xtal::Cell::canonicalize_symbol($item[0]); }; $keys->make(space=>$sg[0]) if $sg[0]; ## lattic parameters my $min = 100000; # use lattice constants to compute default for Rmax foreach my $k (qw(a b c)) { @item = $datablock->get_item_data(-item=>"_cell_length_$k"); (my $this = $item[0]) =~ s/\(\d+\)//; #print "$k $this\n"; $keys->make($k=>$this); $min = 1.1*$this if ($min > 1.1*$this); }; $min = 7 if ($min > 11); $keys->make(rmax=>$min); foreach my $k (qw(alpha beta gamma)) { @item = $datablock->get_item_data(-item=>"_cell_angle_$k"); (my $this = $item[0]) =~ s/\(\d+\)//; #print "$k $this\n"; $keys->make($k=>$this); }; ## load up and clean up the atom positions my @tag = $datablock->get_item_data(-item=>"_atom_site_label"); my @el = $datablock->get_item_data(-item=>"_atom_site_type_symbol"); my @x = $datablock->get_item_data(-item=>"_atom_site_fract_x"); my @y = $datablock->get_item_data(-item=>"_atom_site_fract_y"); my @z = $datablock->get_item_data(-item=>"_atom_site_fract_z"); my @occ = $datablock->get_item_data(-item=>"_atom_site_occupancy"); foreach my $i (0 .. $#tag) { my $ee = $el[$i] || $tag[$i]; $ee = get_elem($ee); (my $xx = $x[$i]) =~ s/\(\d+\)//; # remove parenthesized error bars (my $yy = $y[$i]) =~ s/\(\d+\)//; (my $zz = $z[$i]) =~ s/\(\d+\)//; (my $oo = $occ[$i]||1) =~ s/\(\d+\)//; ##print "$ee, $xx, $yy, $zz, $tag[$i], $oo\n"; $keys -> make('sites'=> $ee, $xx, $yy, $zz, $tag[$i], $oo); }; }; ## Tags in the cif file seem to mostly be the two letter element ## symbol concatinated with a number (possibly concatinated with a ## non-alphanumeric, such as a plus sign or parens). Also "Wat" and "OH" ## indicate oxygen sites (with one or two associated hydrogens) and D ## means deuterium. sub get_elem { my $elem = $_[0]; ($elem =~ /Wat/) and return "O"; ($elem =~ /OH/) and return "O"; ($elem =~ /^D$/) and return "H"; ## snip off the last character until an element symbol is found while ($elem) { return $elem if ($elem =~ /^$elem_match$/o); chop $elem; }; return "??"; }; sub test_safe_return { my $message = shift(@_); my @list = @_; foreach my $item (@list) { (defined $item) || die $message . $/; }; return 1; }; =head2 C<verify_keywords> This method is used to perform some sanity checks on the keyword values after reading in the input data and populating the sites and the cell. It is a good idea to call this before building a cluster or starting some other calculation. $keywords -> verify_keywords($cell, \@sites, 0, 0); The first two arguments are a Cell object and a reference to a list of Site objects. The third argument is the same as the second argument to the C<parse_input> method. The last argument should be non-zero only for a calculation that does not need to know which is the central atom (e.g. a powder diffraction simulation). =cut sub verify_keywords { my $keys = shift; my ($cell,$r_sites,$die,$no_core) = @_; my $def = 7; $keys ->{dopant_core} = ""; $keys -> set_rmax($cell, $def, $die); unless ($no_core) { my $checkit = $keys -> set_core($r_sites, $die); return 1 if ($checkit eq '-1'); #$keys -> check_core($r_sites, $die); $keys -> set_edge($cell,$die); }; foreach my $word (qw/argon krypton nitrogen/) { if (($keys->{$word} < 0) || ($keys->{$word} > 1)) { $keys->make($word=>'0'); my $message = "\"$word\": $$messages{'one_gas'}$/"; $keys -> warn_or_die($message, $die); }; }; if (($keys->{nitrogen} + $keys->{argon} + $keys->{krypton}) > 1) { my $message = $$messages{'all_gases'} . $/; $keys->make('nitrogen'=> '0'); $keys->make('argon'=> '0'); $keys->make('krypton'=> '0'); $keys -> warn_or_die($message, $die); return 1; }; if ($keys->{dopant_core}) { my $z = &get_Z($keys->{dopant_core}); unless ($z) { my $message = $$::messages{dopant_core} . $/; $keys -> warn_or_die($message, $die); return 1; }; }; }; # perhaps take as arguments refs to subroutines for further tests ## the next several subroutines are used internally, thus not pod ## docmented. ## reference to a cell and default rmax value (defaults to 7) sub set_rmax { my $keys = shift; my ($cell, $def, $die) = @_; my $message = $$messages{'rmax'} . $/; $def ||= 7; my $rm = number($keys->{'rmax'}, $die, $keys); if (($rm != 0) && ($rm < EPSILON)) { $rm = 0; $keys -> warn_or_die($message, $die); }; ($rm > EPSILON) || do { ## rmax is the larger of (7 and 1.1 times the shortest axis) my @list = sort ($cell->attributes('A','B','C')); @list = sort ($list[0], $def/1.1); $keys->{"rmax"} = 1.1*$list[1]; }; return $keys->{"rmax"}; }; ## reference to an array of sites sub set_core { my $keys = shift; my $sites = $_[0]; my $die = $_[1]; #unless ($keys->{"core"}) { if ($#{$sites} == 0) { my ($t) = $$sites[0] -> attributes('Tag'); $keys->make("core", $t); return $keys->{"core"}; } elsif (($#{$sites} != 0) and ($keys->{"core"} =~ /^\s*$/)) { $keys -> warn_or_die($$messages{'no_core'} . $/, $die); my ($t) = $$sites[0] -> attributes('Tag'); $keys->make("core", $t); return $keys->{"core"}; } elsif ($keys -> check_core($sites, $die)) { return $keys->{"core"}; } else { $keys -> warn_or_die($$messages{'no_core'} . $/, $die); }; #return $keys->{"core"}; #}; }; sub check_core { my $keys = shift; my ($sites, $die) = @_; my $c = lc($keys->{'core'}); my $found = 0; foreach my $site (@$sites) { my ($t) = $site -> attributes('Tag'); $t = lc($t); $found = 1, last if ($t eq $c); }; $| = 1; ($found) || $keys -> warn_or_die("\"" . $keys->{'core'} . "\" " . $$messages{'unknown_core'} . $/, $die); (not $found) and ($die == 0) and die "\n"; #$::help{'check_core'}; return $found; }; sub set_edge { my $keys = shift; my ($cell,$die) = @_; if ($cell->{Contents}) { unless ($keys->{'edge'}) { # default based on Z number my ($central, $xcenter, $ycenter, $zcenter) = $cell -> central($keys->{"core"}); my $z = &get_Z($central); $keys->{'edge'} = 'K'; if ($z > 57) { $keys->{'edge'} = 'L3'; }; }; ($keys->{"edge"} =~ /k|l[123]|m[1-5]|n[1-7]|o[1-7]|p[1-3]/i) || do { my $message = $$messages{'bad_edge'} . $/; ($keys->{"edge"} = 'k'); $keys -> warn_or_die($message, $die); return 0; }; }; return $keys->{'edge'}; }; sub atp_selected { my $keys = shift; my $atp = $_[0]; return $keys->{'atp'}{$atp}; }; sub toggle_atp { my $keys = shift; my $atp = $_[0]; if ($keys->{'atp'}{$atp}) { $keys->{'atp'}{$atp} = 0; } else { $keys->{'atp'}{$atp} = 1; }; }; =head2 C<warn_or_die> This is a subroutine rather than a method, so that is can be used even without an active keywords object. It is a wrapper for generating error and warning methods that will work in command-line, GUI, and CGI environments. $keywords -> warn_or_die("This is a warning message", $die); The first argument is the actual message. The C<die> argument is 0, 1, or 2 as described for C<parse_input>. The final argument is a keywords object and is only used in the CGI environment. In that case, here are no convenient output or error channels, so messages are stored in the keywords hash as a single string under the key "www_warn". =cut sub warn_or_die { my $keys = shift; my ($message, $die) = @_; if ($die == 1) { # Tk ##my $temp = MainWindow->new; ##$temp -> withdraw; $::top -> messageBox(-icon => 'error', -message => $message, -title => 'Atoms: Error', -type => 'OK'); ##undef $temp; return -1; } elsif ($die == 2) { # CGI $keys -> {www_warn} .= $message; } elsif ($die == 0) { # CLI warn $message; $keys -> {cli_warn} .= $message if $keys; } elsif ($die == 4) { # ignore return -1; } else { die "Programmer error! Invalid run level $die in warn_or_die!\n"; }; }; ## =head2 C<available_languages> ## ## This subroutine takes no arguments and returns a list of the languages ## for which translations of the language data exist. ## ## =cut sub available_languages { return @available_languages; }; =head2 C<parse_atp> This subroutine is the output engine. It parses the appropriate atp file, interprets its content, and generates output data. This one subroutine handles the creation of F<feff.inp> and the other sorts of lists generated by Atoms. It also generates reports for the Absorption notecard in TkAtoms and for the lists describing the DAFS calculation as a function of energy and the powder calculation as a function of angle. Essentially all output from all programs that come with the Atoms package is generated here. my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents); open (INP, ">".$default_name) or die $!; print INP $contents; close INP; The arguments are =over 4 =item 1. A string specifying the atp file to read. The actual atp file either lives in the F<atp/> subdirectory of the Atoms installation or in the F<.atoms/> directory of the individual user. =item 2. A Cell object. =item 3. A keywords object. =item 4. A reference to the list generated by the C<build_cluster> subroutine, to the list containing a calculation such as the one in DAFS or Powder, or 'whatever the thing is that I did to make atoms.inp output work.' =item 5. A reference to a list. This is just a place holder and is not currently used for anything. =item 6. A scalar reference. This is assumed to be empty on entry, and is filled with contents intended for the output file on exit. =back Typically the C<contents> variables is the things written to the output channel. The two return values are the default name for the output file and a flag indicating whether the output is intended to run FEFF. Both of these pieces of information are read from the C<meta> line of the atp file. =head1 EXPORTED SUBROUTINES =head2 C<absorption> This subroutine calculates the total absorption (or one over the e-fold absorption length), the delta_mu across the edge (or one over the unit edge step length) and the specific gravity of the crystal. ($total_absorption, $delta_mu, $specific_gravity) = &absorption(\$cell, $central, $edge); The input arguments are a populated cell, the tag of the central atom, and the alphanumeric (i.e. K, L1, etc) symbol of the absorption edge. Note that the values returned depend on the data resource used. See L<Xray::Absorption>. =cut ## this reproduces well the results from the Fortran atoms. # sub absorption { # my ($cell, $central, $edge) = @_; # $central = lc($central); # my $specified = ($edge =~ /\b\d+\b/); # my $energy = ($edge =~ /\b\d+\b/) ? # $edge : Xray::Absorption -> get_energy($central, $edge); # my ($contents) = $cell -> attributes("Contents"); # my ($bravais) = $cell -> attributes("Bravais"); # my $brav = ($#{$bravais}+4) / 3; # my ($volume, $occ) = $cell -> attributes("Volume", "Occupancy"); # my ($mass, $xsec, $delta_mu, $den, $conv) = (0,0,0,0,0); # my %cache = (); # memoize and call cross_section less often # foreach my $atom (@{$contents}) { # my ($element, $this_occ) = # $ {$$atom[3]} -> attributes("Element", "Occupancy"); # # print join(" ", $element, $this_occ, $/); # $element = lc($element); # my $factor = $this_occ; # $occ ? $this_occ : 1; # consider site occupancy?? # my $weight = Xray::Absorption -> get_atomic_weight($element); # $mass += $weight*$factor; # $cache{lc($element)} ||= # scalar Xray::Absorption -> cross_section($element, $energy+50); # printf "%s %.7f %.3f\n", $element, $cache{lc($element)}, $factor; # $xsec += $cache{lc($element)} * $factor; # if (($central eq $element) and not $specified) { # $delta_mu += # ($factor/$brav) * # ( $cache{lc($central)} - # scalar Xray::Absorption -> cross_section($central, $energy-50) ); # printf "%.2f %s %.7f %.7f\n", $brav, $element, $cache{lc($element)}, scalar Xray::Absorption -> cross_section($central, $energy-50); # }; # }; # $mass *= 1.66053/$volume; ## atomic mass unit = 1.66053e-24 gram # $xsec /= $volume; # $delta_mu /= $volume; # print join(" ", $xsec, $delta_mu, $mass), $/; # return ($xsec, $delta_mu, $mass); # }; sub absorption { my ($cell, $central, $edge) = @_; $central = lc($central); my $specified = ($edge =~ /\b\d+\b/); my $energy = ($edge =~ /\b\d+\b/) ? $edge : Xray::Absorption -> get_energy($central, $edge); my ($contents) = $cell -> attributes("Contents"); my ($bravais) = $cell -> attributes("Bravais"); my $brav = ($#{$bravais}+4) / 3; my ($volume, $occ) = $cell -> attributes("Volume", "Occupancy"); my ($mass, $xseca, $xsecb, $delta_mu, $den, $conv) = (0,0,0,0,0,0); my %cache = (); # memoize and call cross_section less often ## above foreach my $atom (@{$contents}) { my ($element, $this_occ) = $ {$$atom[3]} -> attributes("Element", "Occupancy"); # print join(" ", $element, $this_occ, $/); $element = lc($element); my $factor = $this_occ; # $occ ? $this_occ : 1; # consider site occupancy?? my $weight = Xray::Absorption -> get_atomic_weight($element); $mass += $weight*$factor; $cache{lc($element)} ||= scalar Xray::Absorption -> cross_section($element, $energy+50); $xseca += $cache{lc($element)} * $factor; }; ## below %cache = (); # memoize and call cross_section less often foreach my $atom (@{$contents}) { my ($element, $this_occ) = $ {$$atom[3]} -> attributes("Element", "Occupancy"); # print join(" ", $element, $this_occ, $/); $element = lc($element); my $factor = $this_occ; # $occ ? $this_occ : 1; # consider site occupancy?? $cache{lc($element)} ||= scalar Xray::Absorption -> cross_section($element, $energy-50); $xsecb += $cache{lc($element)} * $factor; }; $mass *= 1.66053/$volume; ## atomic mass unit = 1.66053e-24 gram $xseca /= $volume; $xsecb /= $volume; $delta_mu = $xseca - $xsecb; return ($xseca, $delta_mu, $mass); }; =head2 C<xsec> This subroutine calculates the total absorption (or one over the e-fold absorption length) and the specific gravity of the crystal at a specified energy (rather than around the edge energy of an element). In scalar context: ($total_absorption, $specific_gravity) = &xsec($cell, $central, $energy); In list context: (\@total_absorption, $specific_gravity) = &xsec($cell, $central, \@energies); The input arguments are a populated cell and the tag of the central atom. The third argument is either the desired energy in eV or a reference to a list of energies in eV. Note that the values returned depend on the data resource used. See L<Xray::Absorption>. =cut sub xsec { my ($cell, $central, $energy) = @_; $central = lc($central); my ($contents) = $cell -> attributes("Contents"); my ($bravais) = $cell -> attributes("Bravais"); my $brav = ($#{$bravais}+4) / 3; my ($volume, $occ) = $cell -> attributes("Volume", "Occupancy"); my ($xsec, $delta_mu, $den, $conv) = (0,0,0,0); my @xsec = (); my %cache = (); # memoize and call cross_section less often foreach my $atom (@{$contents}) { my ($element, $this_occ) = $ {$$atom[3]} -> attributes("Element", "Occupancy"); $element = lc($element); my $factor = $this_occ; # $occ ? $this_occ : 1; # consider site occupancy?? if (wantarray) { exists $cache{$element} or @{$cache{$element}} = Xray::Absorption -> cross_section($element, $energy); foreach (0 .. $#{$energy}) { $xsec[$_] += $ {$cache{$element}}[$_] * $factor; }; } else { $cache{$element} ||= scalar Xray::Absorption -> cross_section($element, $energy); $xsec += $cache{$element} * $factor; }; }; $xsec /= $volume; return wantarray ? @xsec : $xsec; }; sub density { my $cell = $_[0]; my ($contents, $bravais) = $cell -> attributes("Contents", "Bravais"); my $brav = ($#{$bravais}+4) / 3; my ($volume, $occ) = $cell -> attributes("Volume", "Occupancy"); my ($mass, $den, $conv) = (0,0,0); foreach my $atom (@{$contents}) { my ($element, $this_occ) = $ {$$atom[3]} -> attributes("Element", "Occupancy"); $element = lc($element); my $factor = $this_occ; # $occ ? $this_occ : 1; # consider site occupancy?? my $weight = Xray::Absorption -> get_atomic_weight($element); $mass += $weight*$factor; }; $mass *= 1.66053/$volume; ## atomic mass unit = 1.66053e-24 gram return $mass; }; sub mcmaster_pre_edge { my ($central, $edge) = @_; $edge = lc($edge); my $emin = Xray::Absorption -> get_energy($central, $edge) - 10; ## find the pre-edge line my %next_e = ("k"=>"l1", "l1"=>"l2", "l2"=>"l3", "l3"=>"m"); my $ebelow; if (exists $next_e{$edge}) { $ebelow = Xray::Absorption -> get_energy($central, $next_e{$edge}) + 10; $ebelow = (($emin - $ebelow) > 100) ? $emin - 100 : $ebelow; } else { $ebelow = $emin - 100; }; my $delta = ($emin - $ebelow)/10;; my @i=(0..9); # load the pre edge energies/sigmas my @energy = map {$ebelow + $delta*$_} @i; my @sigma = Xray::Absorption -> cross_section($central, \@energy); # and fit 'em my $pre_edge = Statistics::Descriptive::Full->new(); $pre_edge -> add_data(@sigma); my ($bpre, $slope) = $pre_edge -> least_squares_fit(@energy); $bpre ||= 0; $slope ||= 0; return ($bpre, $slope); }; =head2 C<mcmaster> This is called C<mcmaster> for historical reasons. It calculates the normalization correcion for a given central atom. $sigma_mm = &mcmaster($central, $edge); It takes the central atoms tag and the alphanumeric edge symbol as arguments and returns the normalization correction in units of Angstrom squared. Note that the values returned depend on the data resource used. See L<Xray::Absorption>. =cut ## $span in the fortran version was 500eV and the regression was ## performed with a square term. ## Statistics::Descriptive::least_squares_fit only fits a line, so I ## drew the #span back to 300 volts. This gives the "canonical" ## 0.00052 for copper. sub mcmaster { my ($central, $edge) = @_; return Xray::FluorescenceEXAFS->mcmaster($central, $edge); }; =head2 C<i_zero> This calculates the correcion due to the I0 fill gases in a fluorescence experiment. $sigma_i0 = &i_zero($central, $edge, $nitrogen, $argon, $krypton); It takes the central atoms tag, the alphanumeric edge symbol, and the volume percentages of the three gases as arguments. It assumes that any remaining volume is filled with helium and it correctly accounts for the fact that nitrogen is a diatom. It returns the I0 correction in units of Angstrom squared. Note that the values returned depend on the data resource used. See L<Xray::Absorption>. =cut sub i_zero { my ($central, $edge, $nitrogen, $argon, $krypton) = @_; my $gases = {nitrogen=>$nitrogen, argon=>$argon, krypton=>$krypton}; return Xray::FluorescenceEXAFS->i0($central, $edge, $gases); }; =head2 C<self> This calculates the correcion due to self-absorption fluorescence experiment. It assumes that the sample is infinately thick and that the entry and exit angles of the photons are the same. $sigma_i0 = &self($central, $edge, $cell); It takes the central atoms tag, the alphanumeric edge symbol, and a populated cell. It returns a list whose zeroth element is the multiplicative amplitude correction and whose first element is the a correction in units of Angstrom squared. Note that the values returned depend on the data resource used. See L<Xray::Absorption>. =cut sub self { my ($central, $edge, $cell) = @_; my @list = (); my ($contents) = $cell -> attributes("Contents"); my ($occ) = $cell -> attributes("Occupancy"); my %count = (); foreach my $atom (@{$contents}) { ## apparetnly this needs to be coerced into a string my $this = sprintf("%s", $ {$$atom[3]} -> attributes("Element") ); ++$count{$this}; }; return Xray::FluorescenceEXAFS->self($central, $edge, \%count); }; ## =over 4 ## ## =item &bravais_string ## ## Returns the peculiar array from &bravais as a pretty-printed string. ## This is not method of the Cell class, it is just a normal function. ## This demonstrates the differnt return values of bravais and ## bravais_string ## ## @list = Xray::Xtal::Cell::bravais("F m 3 m", 0); ## print Xray::Xtal::Cell::bravais_string(@list), "\n", ## join(", ", @list), "\n": ## ## |-> (0, 0, 0), (0, 1/2, 1/2), (1/2, 0, 1/2), (1/2, 1/2, 0) ## (0, 0, 0, 0, 0.5, 0.5, 0.5, 0, 0.5, 0.5, 0.5, 0) ## ## =back ## ## =cut sub bravais_string { my ($bravais, $gnxas) = @_; return "" unless ($bravais); my @temp = @$bravais; length(join("", @temp)) || return ($gnxas) ? "1$/0,0,0" : "(0, 0, 0)"; @temp = map { if (abs($_ - 0.5) < EPSILON) { ($_ = "1/2") } elsif (abs($_ - 2/3) < EPSILON) { ($_ = "2/3") } elsif (abs($_ - 1/3) < EPSILON) { ($_ = "1/3") } else { ($_ = "0") } } @temp; my $string = ""; if ($gnxas) { ($#temp == 2) and $string = "2$/"; ($#temp == 5) and $string = "3$/"; ($#temp == 8) and $string = "4$/"; $string .= "0.0000,0.0000,0.0000"; while (@temp) { $string .= sprintf("$/%6.4f,%6.4f,%6.4f", eval(shift @temp), eval(shift @temp), eval(shift @temp)); }; } else { $string = "(0, 0, 0), ("; $string .= join(", ", $temp[0], $temp[1], $temp[2]); ($#{temp} > 2) && ($string .= "), (" . join(", ", $temp[3], $temp[4], $temp[5])); ($#{temp} > 5) && ($string .= "), (" . join(", ", $temp[6], $temp[7], $temp[8])); $string .= ")"; }; return $string; }; =head2 C<build_cluster> This exported routine builds a spherical cluster from a populated unit cell by constructing a rhomboid of an intger number of complete cells which fully encloses the sphere. The spherical cluster is probably not stoichiometric. build_cluster($cell, $keywords, \@cluster, \@neutral); The first two arguments are cell and keywords objects. The cell should already have been populated by the C<populate> method. The thrid argument is a reference to an array that will contain the cluster. The fourth argument is an unused placeholder. The C<@cluster> array is an anonymous array or arrays. Each entry in C<@cluster> is an array containing x, y, z, r, r squared, x, y, z, the formula for x, the formula for y , and the formula for z. The first three arguments are the coordinates to full precision. The fourth through seventh arguments are of limited precision and are used internally for sorting the cluster. =cut # cell, rmax, position of central atom # return cluster and neutral cluster sub build_cluster { use POSIX qw(ceil); my ($cell, $keys, $r_cluster, $r_neutral) = @_; my $rmax = $keys->{'rmax'}; @$r_cluster = (); @$r_neutral = (); my ($central, $xcenter, $ycenter, $zcenter) = $cell -> central($keys->{"core"}); my $setting = $cell->{Setting}; my $crystal_class = $cell -> crystal_class(); my $do_tetr = ($crystal_class eq "tetragonal" ) && ($setting); ##print join(" ", $central, $xcenter, $ycenter, $zcenter), $/; my ($aa, $bb, $cc) = $cell -> attributes("A", "B", "C"); my $xup = ceil($rmax/$aa - 1 + $xcenter); my $xdn = ceil($rmax/$aa - $xcenter); my $yup = ceil($rmax/$bb - 1 + $ycenter); my $ydn = ceil($rmax/$bb - $ycenter); my $zup = ceil($rmax/$cc - 1 + $zcenter); my $zdn = ceil($rmax/$cc - $zcenter); ##print join(" ", "up,dn", $xup, $xdn, $yup, $ydn, $zup, $zdn), $/; #my $num_z = int($rmax/$cc) + 1; # | my $rmax_squared = $rmax**2; # (sprintf "%9.5f", $rmax**2); my ($contents) = $cell -> attributes("Contents"); foreach my $nz (-$zdn .. $zup) { foreach my $ny (-$ydn .. $yup) { foreach my $nx (-$xdn .. $xup) { foreach my $pos (@{$contents}) { my ($x, $y, $z) = ($$pos[0]+$nx, $$pos[1]+$ny, $$pos[2]+$nz); ($x, $y, $z) = ($x-$xcenter, $y-$ycenter, $z-$zcenter); ($x, $y, $z) = $cell -> metric($x, $y, $z); ($do_tetr) and ($x, $y) = (($x+$y)/sqrt(2), ($x-$y)/sqrt(2)); #printf "in: %25s %25s %25s %3d %3d %3d\n", @$pos[4..6],$nx,$ny,$nz; my ($fx, $fy, $fz) = &rectify_formula(@$pos[4..6], $nx, $ny, $nz); #printf "out: %25s %25s %25s\n\n", $fx, $fy, $fz; my $r_squared = (sprintf "%9.5f", $x**2 + $y**2 + $z**2); my $this_site = [$x, $y, $z, $$pos[3], $r_squared, # cache the (sprintf "%11.7f", $x), # stuff needed (sprintf "%11.7f", $y), # for sorting (sprintf "%11.7f", $z), $fx, $fy, $fz ]; ($r_squared < $rmax_squared) && # keep the ones within rmax (push @$r_cluster, $this_site); ## (push @$r_neutral, $this_site); }; }; }; }; ## =============================== sort the cluster (& neutral clus.) foreach my $r_list ($r_cluster) { ##, $r_neutral) { @$r_list = sort { ($a->[4] cmp $b->[4]) # sort by distance squared or ... or ($ {$a->[3]}->{Element} cmp $ {$b->[3]}->{Element}) or ($a->[7] cmp $b->[7]) # by z value or ... or ($a->[6] cmp $b->[6]) # by y value or ... or ($a->[5] cmp $b->[5]); # by x value ## or ## ($ {$b->[3]}->{Host} <=> $ {$a->[3]}->{Host}); # hosts before dopants } @$r_list; }; ## final adjustment to the formulas, store the formulas for the ## central atom ... $keys -> {cformulas} = [$$r_cluster[0][8], $$r_cluster[0][9], $$r_cluster[0][10]]; ## ## ... subtract the central atom coordinates from each site ... ## foreach my $site (reverse(@$r_cluster)) { ## (@$site[8..10]) = ## ($$site[8] . " - Xc", $$site[9] . " - Yc", $$site[10] . " - Zc"); ## }; ## ## ... and set the central atom to an empty string ## ($$r_cluster[0][8], $$r_cluster[0][9], $$r_cluster[0][10]) = ("", "", ""); ## if this is a tetragonal crystal in the C or F setting , rotate ## all the coordinates back to the original setting if ($do_tetr) { my ($a, $b) = ($cell->{A}, $cell->{B}); $cell -> make(A=>$a*sqrt(2), B=>$b*sqrt(2)); }; }; sub rectify_formula { my ($fx, $fy, $fz, $nnx, $nny, $nnz, $r_cformula) = @_; my $debug_formulas = 1; ##open DEBUG, '>debug.formulas' or die $!; #warn "input: ", join(" | ",$fx, $fy, $fz, $nnx, $nny, $nnz, $/); ## apply bravais translation map { if ($_ < 0) { $_ = ' + '.$_ } elsif ($_ == 0) { $_ = '' } else { $_ = ' + '.$_ }; } ($nnx, $nny, $nnz); ($fx, $fy, $fz) = ($fx . $nnx, $fy . $nny, $fz . $nnz); ## convert fractions to decimal map { s|(\d)/(\d)|$1/$2|ge } ($fx, $fy, $fz); # collapse the numeric fields map { my @list = reverse(split(/\s*\+\s*/, $_)); #print join('|', @list, $/); my $sum = 0; LIST: while (@list) { my $this = shift @list; #print $this, " "; if ($this =~ /^-?[xyz]/) { # whoops! put the variable back on unshift @list, $this; last LIST; }; $sum = eval '$sum + $this'; # eval the constants }; if ($sum) { # prettify the number and unshift it $sum = sprintf("%10.6f", $sum); $sum =~ s/\.?0+$//; $sum =~ s/^\s+//; unshift @list, $sum; }; @list = reverse(@list); $_ = join("+", @list); # make a math expression s/\+-/-/g; # finally clean up the + and - signs s/([+-])/ $1 /g; s|^ - |-|; } ($fx, $fy, $fz); # all done! #warn "output: ", join(" ", $fx, $fy, $fz, $/ x 2); return ($fx, $fy, $fz); }; =head2 C<rcfile_name> This takes no arguments and returns the name of the Atoms runtime configuration file belonging to the user. This does the ``right thing'' on the different platforms. =cut sub rcfile_name { return "???" if (&rcdirectory() eq '???'); return File::Spec -> catfile(&rcdirectory(), "tkatoms.ini") if (($^O eq 'MSWin32') or ($^O eq 'cygwin')); return File::Spec -> catfile(&rcdirectory(), "atomsrc"); }; sub rcdirectory { if ($^O eq 'VMS') { return "???"; } elsif ($^O eq 'os2') { return "???"; } elsif ($^O eq 'MacOS') { return $lib_dir; } elsif (($^O eq 'MSWin32') or ($^O eq 'cygwin')) { return File::Spec->catfile($ENV{FEFFIT_DIR}, "horae") if defined($ENV{FEFFIT_DIR}); return "???"; } else { my $home; eval '$home = $ENV{"HOME"} || $ENV{"LOGDIR"} || (getpwuid($<))[7];' or $home = ""; return $home . "/.horae/"; }; }; sub read_rc { open RC, $_[0] or die "could not open $_[0] as a configuration file\n"; my $mode = ""; while (<RC>) { next if (/^\s*$/); next if (/^\s*\#/); if (/\[(\w+)\]/) { $mode = lc($1); next; }; chomp; s/^\s+//; unless ($_ =~ /\$c_/) {s/\s*\#.*$//;}; my @line = split(/\s*[ \t=]\s*/, $_); (defined $line[1]) and (($line[1] eq "''") or ($line[1] eq '""')) and $line[1] = ''; MODE: { ($line[0] =~ /^\s*\$([a-zA-Z_]+)/) and do { my $var = $1; $line[1] =~ s/[;\'\"]//g; if ($var =~ /^c_/) { # colors ## my $v = substr($var, 2); ## $colors{$v} = $line[1]; ## if (($colors{$v} =~ /^[0-9a-fA-F]{6}$/) or ## ($colors{$v} =~ /^[0-9a-fA-F]{12}$/)) { ## $colors{$v} = '#'.$line[1]; ## }; } elsif ($var =~ /^f_/) { # fonts ## my $v = substr($var, 2); ## $fonts{$v} = join(" ", @line[1..$#line]); ## $fonts{$v} =~ s/[;\'\"]//g; } else { # meta $meta{$var} = $line[1]; }; last MODE; }; ($mode eq 'meta') and do { $meta{$line[0]} = $line[1]; last MODE; }; ### don't need to parse colors and fonts here ## ($mode eq 'colors') and do { ## $colors{$line[0]} = $line[1]; ## (($colors{$line[0]} =~ /[0-9a-fA-F]{6}/) or ## ($colors{$line[0]} =~ /[0-9a-fA-F]{12}/)) and ## $colors{$line[0]} = '#'.$line[1]; ## last MODE; ## }; ## ($mode eq 'fonts') and do { ## $fonts{$line[0]} = join(" ", @line[1..$#line]); ## last MODE; ## }; }; }; }; =head2 C<rcvalues> This takes no argmuents and returns the hash containing the values of variables (but not of fonts or colors) read from the rc file. =cut sub rcvalues { shift; return %meta; ## ## 0 1 2 ## return ($always_write_feff, $atoms_language, $write_to_pwd, ## ## 3 4 5 ## $prefer_feff_eight, $absorption_tables, $dafs_default, ## ## 6 7 8 ## $plotting_hook, $default_filepath, $display_balloons, ## ## 9 10 11 ## $no_crystal_warnings, $one_frame, $convolve_dafs, ## ## 12 13 ## $never_ask_to_save, $ADB_location) }; =head2 C<number> This takes a text string and attempts to evaluate it as a number. It uses eval and so allows for simple math expressions, but it tries to be safe and not eval just any old math expression. You can use this if you want to evaluate numbers in the same manner as Atoms. $x = number(1/3); printf "%7.5f\n", $x; |--> 0.33333 =cut ## this returns a text string as a proper number sub number { my $num = $_[0]; (my $input = $num) =~ s/\s//g; # trim blanks my $die = $_[1] || 0; my $keys = $_[2] || Xray::Atoms->new(); ##my $m = $num+0; my $num_match = '([+-]?(\d+\.?\d*|\.\d+))'; ($num =~ /^\s*$/) && return 0; # null value ##if ($num == $m) { if ($num =~ /^\s*$num_match\s*$/) { # floating point number ($num = sprintf "%9.5f", $num) =~ s/^\s+//; return $num; }; # simple binary operation if ($num =~ /^\s*($num_match)\s*(\-|\+|\/|\*)\s*($num_match)\s*$/) { $num = eval $num; ($num = sprintf "%9.5f", $num) =~ s/^\s+//; return $num; }; #(abs($num) < $Xray::Atoms::epsilon) && ($num = 0); ## interpret angle as 80.23'45" my $message = join("", "The string \"", $num, "\" was found among the atom coordinates. Atoms doesn't know what to do with it. The parameter was set to zero. You might want to verify your input data.", $/); $keys -> warn_or_die($message, $die); print caller; return 0; }; # Autoload methods go after =cut, and are processed by the autosplit program. 1; __END__ =head1 MORE INFORMATION There is more information available in the Atoms document. There you will find complete descriptions of atp files, calculations using the Xray::Absorption package, keywords in atoms input files and lots of other topics. =head1 AUTHOR Bruce Ravel <ravel@phys.washington.edu> Atoms URL: http://feff.phys.washington.edu/~ravel/software/atoms/ =cut ## Local Variables: ## time-stamp-line-limit: 25 ## End: �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/�����������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�015007� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/���������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�016430� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�020211� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/�����������������������������������������������0000755�0001750�0001750�00000000000�11577676444�021411� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/SSRLA.pm���������������������������������������0000644�0001750�0001750�00000005423�11325417643�022620� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::SSRLA; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::SSRL - SSRL XAFS Data Collector 1.3 ASCII filetype plugin =head1 SYNOPSIS This plugin directly reads the files written by the SSRL XAFS Data Collector. =head1 SSRL files This plugin comments out the header lines, constructs a column label line out of the Data: section, moves the first column (real time clock) to the third column, and swaps the requested and acheived energy columns. =head1 AUTHOR Bruce Ravel <bravel@bnl.gov> http://cars9.uchicago.edu.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2010 =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 1; $description = "Read ASCII files from the SSRL XAFS Data Collector"; use strict; use warnings; sub is { shift; my $null = chr(0); my $data = shift; open D, $data or die "could not open $data as data (SSRL)\n"; my $line = <D>; my $is_ssrl = ($line =~ m{SSRL\s+EXAFS Data Collector}); $line = <D>; my $is_ascii = ($line !~ m{$null}); close D; return 1 if ($is_ssrl and $is_ascii); return 0; }; sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in SSRLA)\n"; open N, ">".$new or die "could not write to $new (fix in SSRLA)\n"; my @labels; my @offsets; my ($header, $labels) = (1, 0); while (<D>) { chomp; if ($_ =~ /^\s*Data:/) { (($header, $labels) = (0,1)); next; }; if (($_ =~ /^\s*$/) and $labels) { (($header, $labels) = (0,0)); @labels = ($labels[2], $labels[1], $labels[0], @labels[3..$#labels]); print N "# ", "-"x30, $/; print N "# ", join(" ", @labels), $/; next; }; if ($labels) { my $this = $_; $this =~ s/\s+$//; $this =~ s/\s+/_/g; push @labels, $this; } elsif ($header) { # comment header if ($_ =~ /^\s*Offsets/) { print N "# ", $_, $/; my $line = <D>; @offsets = split(" ", $line); @offsets = ($offsets[2], $offsets[1], $offsets[0], @offsets[3..$#offsets]); print N "# ", join(" ", @offsets), $/; } else { print N "# ", $_, $/; }; } else { # data columns my @line = split(" ", $_); @line = ($line[2], $line[1], $line[0], @line[3..$#line]); my $nn = $#line+1; my $pattern = "%.4f " x $nn . $/; #@line = map{ $line[$_] - $offsets[$_] } (0 .. $#line); printf N $pattern, @line; }; }; close N; close D; return $new; } 1; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/SSRLB.pm���������������������������������������0000644�0001750�0001750�00000013632�11437542633�022624� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::SSRLB; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::SSRL - SSRL XAFS Data Collector Binary filetype plugin =head1 SYNOPSIS This plugin directly reads the files written by the SSRL XAFS Data Collector. =head1 SSRL files This plugin comments out the header lines, constructs a column label line out of the column labels section, moves the first column (real time clock) to the third column, and swaps the requested and acheived energy columns, all after streaming from the binary format to a nice, sane ascii format. Also, all instances of the null character chr(0) are removed from the data. The SSRL binary file is one perverse POS. Nominally (and according to a Matlab script kindly provided by Tsu-Chien Weng) the structure is this: 1. 800 bytes = 40 bytes (title MUST start with 'SSRL -') '\n' '0' + 40 bytes (recording date:time) '\n' '0' + 40 bytes (data info) '\n' '0' + 40 bytes (scaler_file) '\n' '0' + 40 bytes (region_file) '\n' '0' + 80 bytes (mirror_info) '\n' '0' + 40 bytes (mirror param) '\n' '0' + 80 bytes X 6 (User comments) '\n' '0' 2. NCOL*4 bytes (offsets) NCOL*4 bytes (weights) 3. NCOL*20 bytes (labels for each column) 4. 4 bytes integer (npts) 5. myterious 12 bytes starting w/ char(8),char(0), char(1), char(0) probably it's not important. 6. NCOL*NPTS*4 bytes (data) That's not untrue and I am very grateful to Tsu-Chien for showing me this, but there is an endian-ness problem in reading the floats on most modern computers. To interpret the floats, you need to reorder the bytes in every four-byte word. That is the purpose of the ieee subroutine. Without that reordering, the floats will not be interpreted correctly. I should give credit where credit is due. I swiped this solution from SixPack. I owe Sam a pitcher of beer for figuring out that bit of insanity. =head1 AUTHOR Bruce Ravel <bravel@bnl.gov> http://cars9.uchicago.edu.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2008 =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 1; $description = "Read Binary files from the SSRL XAFS Data Collector."; my $ssrlb_version = 1.2; sub is { shift; my $data = shift; my $null = chr(0); open D, $data or die "could not open $data as data (SSRL)\n"; my $line; read D, $line, 40; my $is_ssrl = ($line =~ m{^\s*SSRL\s+\-\s+EXAFS Data Collector\s+(\d+\.\d+)}); $ssrlb_version=$1; read D, $line, 40; my $is_bin = ($line =~ m{$null}); close D; return 1 if ($is_ssrl and $is_bin); return 0; }; sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in SSRLA)\n"; open N, ">".$new or die "could not write to $new (fix in SSRLA)\n"; my ($var, $npts, $ncol) = (q{},0,0); # 1. 800 bytes = 40 bytes (title MUST start with 'SSRL -') '\n' '0' $var = grab(*D, 40, '# '); print N $var, $/; # + 40 bytes (recording date:time) '\n' '0' $var = grab(*D, 40, '# '); print N $var, $/; # + 40 bytes (data info) '\n' '0' $var = grab(*D, 40, '# '); my @n = split(" ", $var); ($npts, $ncol) = ($n[2], $n[4]); print N "# PTS: $npts COLS: $ncol\n"; # + 40 bytes (scaler_file) '\n' '0' $var = grab(*D, 40, '# '); print N $var, $/; # + 40 bytes (region_file) '\n' '0' $var = grab(*D, 40, '# '); print N $var, $/; # + 80 bytes (mirror_info) '\n' '0' $var = grab(*D, 80, '# '); print N $var, $/; # + 40 bytes (mirror param) '\n' '0' $var = grab(*D, 40, '# '); print N $var, $/; # + 80 bytes X 6 (User comments) '\n' '0' foreach (1..6) { $var = grab(*D, 80, '# '); print N $var, $/; }; # 2. NCOL*4 bytes (offsets) $var = snarf(*D, $ncol*4); my $pattern = 'f'.$ncol; print N '# Offsets: ', join(" ", map {sprintf "%.3f", $_} unpack($pattern, $var)), $/; # NCOL*4 bytes (weights) $var = snarf(*D, $ncol*4); print N '# Weights: ', join(" ", map {sprintf "%.3f", $_} unpack($pattern, $var)), $/; # 3. NCOL*20 bytes (labels for each column) $var = grab(*D, $ncol*20); $pattern = 'A'.$ncol*20; my @labels = split("\n", unpack($pattern, $var)); @labels = map { $_ =~ s{\s+\z}{}; $_ =~ s{\s+}{_}g; $_ } @labels; print N "# ------------------------------------------------------------\n"; print N '# ', join(" ", @labels[2,1,0,3..$#labels]), $/; # 4. 4 bytes integer (npts) (discards the mysterious 12 bytes that follow the Npts) $var = snarf(*D, 16); #print '# Npts: ', unpack('v', $var), $/; # 6. NCOL*NPTS*4 bytes (data) foreach (1..$npts) { $var = snarf(*D, $ncol*4); my @line; foreach my $i (1..$ncol) { my $j = $i-1; my $this = ($ssrlb_version < 2.0) ? ieee(substr($var,$j*4,4)) : substr($var,$j*4,4); my $factor = ($ssrlb_version < 2.0) ? 4 : 1; push @line, unpack('f', $this)/$factor; }; $pattern = 'f'.$ncol; print N ' ', join(' ', map {sprintf "%.3f", $_} @line[2,1,0,3..$#line]), $/; }; close N; close D; return $new; } ## byte reordering for floats sub ieee { my ($byte) = @_; return substr($byte,2,1).substr($byte,3,1).substr($byte,0,1).substr($byte,1,1); }; ## grab and process a line of text sub grab { my ($FH, $length, $prefix) = @_; $prefix ||= q{}; my $null = chr(0); my $line; read $FH, $line, $length; $line =~ s{$null}{}g; chomp($line); return $prefix.$line; }; ## snarf a line of data sub snarf { my ($FH, $length) = @_; my $line; read $FH, $line, $length; return $line; }; 1; __END__ ������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/PFBL12C.pm�������������������������������������0000644�0001750�0001750�00000006167�11453076104�022726� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::PFBL12C; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::PFBL12C - filetype plugin for Photon Factory and SPring8 =head1 SYNOPSIS This plugin converts data recorded as a function of mono angle to data as a function of energy. =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 1; $description = "Read XAS data from Photon Factory and SPring8."; use constant PI => 4 * atan2 1, 1; use constant HC => 12398.52; # use constant HBARC => 1973.27053324; # use constant TWODONE => 6.2712; # Si(111) # use constant TWODTHR => 3.275; # Si(311) =head1 Methods =over 4 =item C<is> A Photon Factory XAS file is identified by the string "KEK-PF" followed by the beamline number in the first line of the file. =cut sub is { shift; my $data = shift; open D, $data or die "could not open $data as data (Photon Factory)\n"; my $line = <D>; close D; if ($line =~ m{(\#\s+9809).+}i) { return 0; } elsif ($line =~ m{9809\s+(?:KEK-PF|SPring-8)\s+(?:(BL\d+)|(NW\d+)|(\d+\w+\d*))}i) { return 1; }; return 0; }; =item C<fix> Convert the wavelength array to energy using the formula data.energy = hc / 2D * sin(data.angle) where C<hc=12398.52> is the the value in eV*angstrom units and D is the Si(111) plane spacing. =cut sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open my $D, $data or die "could not open $data as data (fix in PFBL12C)\n"; open my $N, ">".$new or die "could not write to $new (fix in PFBL12C)\n"; my $header = 1; while (<$D>) { next if ($_ =~ m{\A\s*\z}); last if ($_ =~ m{}); chomp; if ($header and ($_ =~ m{\A\s+offset}i)) { my $this = $_; print $N '# ', $_, $/; print $N '# --------------------------------------------------', $/; print $N '# energy_requested energy_attained time i0 i1 ', $/; $header = 0; } elsif ($header) { my $this = $_; if ($this =~ m{d=\s+(\d\.\d+)\s+A}i) { $ddistance = $1*2; }; print $N '# ', $_, $/; } else { my @list = split(" ", $_); $list[0] = (HC) / ($ddistance * sin($list[0] * PI / 180)); $list[1] = (HC) / ($ddistance * sin($list[1] * PI / 180)); my $ndet = $#list-2; foreach my $i (1..$ndet) { $list[2+$i] = $list[2+$i]; }; my $pattern = " %9.3f %9.3f %6.2f" . " %12.3f" x $ndet . $/; printf $N $pattern, @list; }; }; close $N; close $D; return $new; }; =head1 REVISIONS =over 4 =item * Thanks to 上æ‘æ´‹å¹³ (Yohéi Uemura) from the Photon Factory for helping me to refine the C<is> method to work with multiple PF XAS beamlines as well as XAS data from SPring8. =back =head1 AUTHOR Bruce Ravel <bravel@anl.gov> http://feff.phys.washington.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2010 =cut 1; __END__ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/X10C.pm����������������������������������������0000644�0001750�0001750�00000016115�10356312626�022405� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::X10C; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::X10C - NSLS X10C filetype plugin =head1 SYNOPSIS This provides two functions which will be called by B<Athena> as Ifeffit::Plugin::Filetype::Athena::X10C -> is("/path/to/file"); $corrected_file = Ifeffit::Plugin::Filetype::Athena::X10C -> fix("/path/to/file", "path/to/stash/", $top, $hash_ref); This documentation describes B<Athena>'s filetype plugin architecture as well as specifically describing the NSLS X10C plugin. =head1 This is a plugin which provides two functions to B<Athena> to use to recognize "non-standard" data, where non-standard means any data file that cannot be directly interpretted by B<Ifeffit>. In this case, data from beamline X10C can be recognized and preprocessed before importing into B<Athena>. The file type plugin provides two methods, C<is> and C<fix>. C<is> will be used by B<Athena> to test every data file that is imported. C<fix> will be used to preprocess any data file that C<is> recognizes so that it can be imported by B<Ifeffit>. Plugins that are not distributed with B<Athena> can be placed in ~/.horae/Ifeffit/Plugin/Filetype/Athena/ on unix and in C:\Program Files\Ifeffit\horae\Ifeffit\Plugin\Filetype\Athena\ on windows. Note that the Windows installation location C<C:\Program Files\Ifeffit> might be different on your machine. Programs found in the plugin location will be loaded and used by B<Athena> to interpret data files. =head1 Writing a plugin The plugin starts with a namespace declaration. Filetype plugins B<must> be in the C<Ifeffit::Plugin::Filetype::Athena> namespace. Choosing a namespace which is indicative of the the file type is recommended since a message will be sent to the echo area when the plugin's C<is> method recognizes a file. This message is of the form /path/to/file seems to be a ABCD data file. where ABCD is the chosen namespace. In the case of this file, the namespace is C<X10C> since this plugin corrects files from beamline NSLS X10C, making them readable by B<Athena>. The namespace declaration is package Ifeffit::Plugin::Filetype::Athena::X10C (replace C<X10C> with your namespace). This is followed by some boilerplate required for the plugin to operate: use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); You may need to import other modules. File::Copy is particularly useful. The C<is> and C<fix> methods must be defined, as described below. You may need to define other subroutines, but those should be treated as private methods (in the sense that Athena will never call them directly). Note that B<Athena> tries to recognize files defined by plugins in alfabetical order of their namespaces. Thus the BESSRC test is made before the X10C test. Once a filetype test succeeds, the remaining tests are skiped. If you wish to assure that your test is made early, give it a name that sorts to an early position. This is a good way to over-ride a test from the standard distribution. =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); =head1 Variables =over 4 =item $is_binary This variable should be 0 if the data file that this plugin is written for is a text file. It should be 1 if this is a binary format. In the case of a binary format, the C<fix> method must parse the binary and write a text file to the stash directory. =item $description This variable contains a one-line description of this plugin for use in the plugin registry. =cut use vars qw($is_binary $description); $is_binary = 0; $description = "Read files from NSLS beamline X10C."; =back =head1 Methods =over 4 =item C<is> The is method is used to identify the file type, typically by some information contained within the file. In the case of an NSLS X10C data, the file is recognized by the string "EXAFS" on the first line and by the string "DATA START" several lines later. Note that the C<is> method needs to be quick. There may be many file type plugins in the queue. A file that does not meet any of the plugin criteria will still be subjected to each plugin's C<is> method. If C<is> is slow, Athena will be slow. =cut sub is { shift; my $data = shift; open D, $data or die "could not open $data as data (X10C)\n"; my $first = <D>; close D, return 0 unless (uc($first) =~ /^EXAFS/); my $lines = 0; while (<D>) { close D, return 1 if (uc($first) =~ /^\s+DATA START/); ++$lines; #close D, return 0 if ($lines > 40); }; close D; }; =item C<fix> Stream the input data file into B<Athena>'s stash directory, performing whatever modifications are needed to bring the data file into compliance with B<Ifeffit>. This method takes four arguments all of which will be sent by B<Athena>. The first is the fully resolved path to the data file. The second is the location of the stash directory used by B<Athena>. The data converted into an B<Athena>-readable format must end up in the stash directory. The third argument is B<Athena>'s main window object. This is needed for plugins that consist of GUI elements. For example, extracting one record from a multi-record data format (Spec is an example) will require some interaction with the user. The GUI element involved in this interaction can be built as a daughter of main window supplied as the third argument. The fourth argument is a reference to a hash whose keys and values will be written to plugin registry file. This allows parameters set in the plugin to persist across B<Athena> sessions. This is most likely used in conjustion with a GUI element built off the third argument. In that scenario, the GUI prompts the user for parameters required to properly convert the data. If you need persistence use this hash to save those values. This mehtod returns the fully resolved filename of the fixed file in the stash directory. To abort file import, return an empty string. For an NSLS X10C file, the null characters are stripped from the header, the header lines are commented out with hash characters, and the situation of the fifth data column not being preceeded by white space is corrected. =cut sub fix { shift; my ($data, $stash_dir, $top, $hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in X10C)\n"; open N, ">".$new or die "could not write to $new (fix in X10C)\n"; my $header = 1; my $null = chr(0).'+'; while (<D>) { $_ =~ s/$null//g; # clean up nulls print N "# " . $_ if $header; # comment headers ($header = 0), next if (uc($_) =~ /^\s+DATA START/); next if ($header); $_ =~ s/([eE][-+]\d{1,2})-/$1 -/g; # clean up 5th column print N $_; }; close N; close D; return $new; } =back =head1 AUTHOR Bruce Ravel <bravel@anl.gov> http://feff.phys.washington.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2006 =cut 1; __END__ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/HXMA.pm����������������������������������������0000644�0001750�0001750�00000005400�11054614576�022467� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::HXMA; # -*- cperl -*- ### Place this file in ### Windows: C:\Program Files\Ifeffit\horae\Ifeffit\Plugins\Filetype\Athena ### unix: ~/.horae/Ifeffit/Plugins/Filetype/Athena/ =head1 NAME Ifeffit::Plugin::Filetype::Athena::HXMA - Demystify files from the HXMA beamline at the CLS =head1 SYNOPSIS This plugin strips the many columns not normally needed from a file from the CLS HXMA beamline. Most significantly, this strips the leading 1 from every line of data, a feature which confuses Athena's column selection dialog. It also chooses the Energy:sp column as the energy axis. =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 1; $description = "Demystify files from the HXMA beamline at the CLS."; =head1 Methods =over 4 =item C<is> Recognize the HXMA file by the first line, which contains the phrase "CLS Data Acquisition". =cut sub is { shift; my $data = shift; open D, $data or die "could not open $data as data (HXMA)\n"; my $first = <D>; close D, return 1 if ($first =~ m{CLS Data Acquisition}); close D; return 0; }; =item C<fix> Strip out all columns except for energy, I0, I1, I2, and the Lytle detector. Also write sensible column labels to the output data file. =cut sub fix { shift; my ($data, $stash_dir, $top, $hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in HXMA)\n"; open N, ">".$new or die "could not write to $new (fix in HXMA)\n"; print N "# $data demystified:", $/; print N "# ", "-" x 60, $/; print N "# Energy I0 It Ir Lytle$/"; my $found_headers = 0; my ($energy, $lytle, $i0, $it, $ir) = (0,0,0,0,0); while (<D>) { if ((not $found_headers) and ($_ =~ m{Event-ID})) { $found_headers = 1; my @headers = split(/\s+/, $_); foreach my $i (1 .. $#headers) { ($energy = $i-1) if ($headers[$i] =~ m{Energy:sp}); ($lytle = $i-1) if ($headers[$i] =~ m{mcs03:fbk}); ($i0 = $i-1) if ($headers[$i] =~ m{mcs04:fbk}); ($it = $i-1) if ($headers[$i] =~ m{mcs05:fbk}); ($ir = $i-1) if ($headers[$i] =~ m{mcs06:fbk}); }; }; if ($_ !~ m{^\#}) { my @data = split(/,?\s+/, $_); printf N " %s %s %s %s %s$/", $data[$energy], $data[$i0], $data[$it], $data[$ir], $data[$lytle]; }; }; close N; close D; return $new; } =back =head1 AUTHOR Bruce Ravel <bravel@bnl.gov> http://xafs.org/BruceRavel/ Athena copyright (c) 2001-2008 =cut 1; __END__ ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/SSRLmicro.pm�����������������������������������0000644�0001750�0001750�00000006500�11066726061�023545� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::SSRLmicro; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::SSRL - SSRL XAFS Data Collector 1.3 ASCII filetype plugin =head1 SYNOPSIS This plugin directly reads the files written by Sam Webb's SSRL MicroXAFS Data Collector 1.0. =head1 SSRL files This plugin comments out the header lines, constructs a column label line out of the Data: section, moves the first column (real time clock) to the second column, and strips out the ICR channels. This was developed using a single example data file from the CLS HXMA beamline. Are other scalar channels ever saved to these files? I do not know. If so, strange behavior might ensue. =head1 AUTHOR Bruce Ravel <bravel@bnl.gov> http://cars9.uchicago.edu.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2008 =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 1; $description = "Read files from the SSRL microXAFS Data Collector 1.0."; sub is { shift; my $null = chr(0); my $data = shift; open D, $data or die "could not open $data as data (SSRL)\n"; my $line = <D>; close D; my $is_ssrl = ($line =~ m{^\s*SSRL\s+MicroEXAFS Data Collector}); close D; return 1 if $is_ssrl; return 0; }; sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in SSRLA)\n"; open N, ">".$new or die "could not write to $new (fix in SSRLA)\n"; my @labels; my @offsets; my @detectors; my @scalars; my @icr; my ($header, $labels) = (1, 0); while (<D>) { chomp; if ($_ =~ /^\s*Data:/) { $header = 0; $labels++; next; }; if (($_ =~ /^\s*$/) and $labels) { # labels end with a blank line, data follows (($header, $labels) = (0,0)); ## energy RTC I0 @labels = ($labels[1], $labels[0], @labels[@detectors], @labels[@scalars]); print N "# ", "-"x30, $/; print N "# ", join(" ", @labels), $/; next; }; if ($labels) { $labels++; my $this = $_; $this =~ s/\s+$//; $this =~ s/\s+/_/g; $this =~ s/\./_/g; push @labels, $this; next if (($this =~ m{time}i) or ($this =~ m{energy}i)); push @scalars, $labels-2 if ($this =~ m{SCA}); push @icr, $labels-2 if ($this =~ m{ICR}); push @detectors, $labels-2 if ($this !~ m{(?:ICR|SCA)});; } elsif ($header) { # comment header if ($_ =~ /^\s*Offsets/) { print N "# ", $_, $/; my $line = <D>; @offsets = split(" ", $line); @offsets = ($offsets[1], $offsets[0], @offsets[@detectors], @offsets[@scalars]); print N "# ", join(" ", @offsets), $/; } else { print N "# ", $_, $/; }; } else { # data columns my @line = split(" ", $_); @line = ($line[1], $line[0], @line[@detectors], @line[@scalars]); my $nn = $#line+1; my $pattern = "%.4f " x $nn . $/; #@line = map{ $line[$_] - $offsets[$_] } (0 .. $#line); printf N $pattern, @line; }; }; close N; close D; return $new; } 1; __END__ ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/Encoder.pm�������������������������������������0000644�0001750�0001750�00000014211�10356312626�023304� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::Encoder; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::Encoder - filetype plugin for encoder data =head1 SYNOPSIS This plugin converts data recorded as a function of encoder to data as a function of energy. To do this, a GUI element is popped up which prompts the user for the d-spacing of the monochromator, the number of steps per degree on the mono motor, and the zero-angle encoder reading. The values for these parameters persist by being written to the plugin registry. This plugin uses Ifeffit to read the data, so the original data file must be in a form that can be read by Ifeffit. If the original data cannot be read by Ifeffit, you will need to use a plugin specifically designed for these data. =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use Ifeffit; use File::Basename; use File::Copy; use Tk::DialogBox; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 0; $description = "Import data recorded by encoder position."; =head1 Methods =over 4 =item C<is> An encoder file is identified as one which has large integer values in the first column which are monotonically descending. Only the first 10 data points are checked. =cut sub is { shift; my $data = shift; # use Ifeffit to query first column Ifeffit::ifeffit("read_data(file=\"$data\", group=e___nc)\n"); my $suff = (split(" ", Ifeffit::get_string('$column_label')))[0]; my @e = Ifeffit::get_array("e___nc.$suff"); my ($large, $descending) = (1,1); foreach my $i (0 .. 9) { # check first 10 data points $large &&= (($e[$i] > 100) and ($e[$i] =~ /^\d+$/)); $descending &&= ($e[$i] > $e[$i+1]); }; Ifeffit::ifeffit("erase \@group e___nc\n"); return ($large and $descending); }; =item C<fix> Assuming the first column is the encoder reading, pop up some widgets for specifying d-spacing, steps/degree, and the zero offset, then convert encoder values to energy using a macro. This is an example of a plugin which uses a GUI element (built off of the third argument to C<fix>) and persistence (using the fourth argument). The syntax for the persistence is a bit tricky. The argument is a referecne to a hash, so all parameters stored in this hash have to be dereferenced. That's what's going on just after the call to C<copy> in Encoder's C<fix> method. =cut sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in Encoder)\n"; copy($data, $new); ## setting these params this way assures theior persistence $$r_hash{dspacing} ||= 3.13560137; $$r_hash{stpdeg} ||= 4000; $$r_hash{dzerooff} ||= 0; ## build a pop-up to prompt for the three parameter values my $d = $top -> DialogBox(-title => "Athena: Import encoder data", -buttons => ["OK", "Cancel"]); my $rot = $d -> add("ROText", -relief => 'flat', -wrap => 'word', -width => 50, -height => 9) -> pack(); $rot -> insert('0.0', "These data were measured as a function of encoder position rather than energy. You need to provide 3 parameters to convert encoder readings to energy: 1. The d-spacing of the crystal 2. The number of motor steps per degree 3. The encoder reading of the zero-angle position "); my @swap_bindtags = $rot->bindtags; # this 3-line idiom disables mouse-3 in the ROText wdiget $rot -> bindtags([@swap_bindtags[1,0,2,3]]); $rot -> bind('<Button-3>' => sub{$rot->break}); ## this is a stack of frames with labels and entries my $fr = $d -> add("Frame") -> pack(); $fr -> Label(-text=>"d-spacing:", -width=>13, -anchor=>'e') -> pack(-side=>'left'); $fr -> Entry(-textvariable => \$$r_hash{dspacing}, -width => 10) -> pack(-side=>'left'); $fr = $d -> add("Frame") -> pack(); $fr -> Label(-text=>"steps/degree:", -width=>13, -anchor=>'e') -> pack(-side=>'left'); $fr -> Entry(-textvariable => \$$r_hash{stpdeg}, -width => 10) -> pack(-side=>'left'); $fr = $d -> add("Frame") -> pack(); $fr -> Label(-text=>"zero offset:", -width=>13, -anchor=>'e') -> pack(-side=>'left'); $fr -> Entry(-textvariable => \$$r_hash{dzerooff}, -width => 10) -> pack(-side=>'left'); my $button = $d->Show; return q{} if ($button eq 'Cancel'); my $title_line = sprintf("^^ Encoder to energy: d-spacing=%.5f steps/deg=%d zero offset=%.5f", $$r_hash{dspacing}, $$r_hash{stpdeg}, $$r_hash{dzerooff}); ## use Ifeffit to read in the encoder data, perform the conversion, and write the data back out my $command = "read_data(file=\"$new\", group=e___nc)\n"; my @labels = split(" ", Ifeffit::get_string('$column_label')); $command .= "set e___nc.energy = 12398.61 / (2*$$r_hash{dspacing}) / sin( (e___nc.$labels[0] - $$r_hash{dzerooff}) / (57.29577951*$$r_hash{stpdeg}))\n"; $command .= "\$title1 = \"$title_line\"\n"; $labels[0] = "energy"; $command .= "write_data(file=\"$new\", \$e___nc_title_*, \$title1, e___nc." . join(", e___nc.", @labels) . ")\n"; $command .= "erase \@group e___nc\n"; $command .= "erase \$title1 \$e___nc_title_*\n"; Ifeffit::ifeffit($command); return $new; } =back =head1 The conversion algorithm Here is an Ifeffit macro that does the same thing as this plugin macro step2energy "convert encoder readings to energy in eV" set rad2deg = 57.29577951 # radians to degrees set hc = 12398.61 # hc in eV*Ang set dspace = $3 # mono lattice spacing set stpdeg = $4 # steps/degree for mono motor set zeroff = $5 # zero-angle value of encoder set $1.energy = hc / (2*dspace) / sin( ($1.$2 - zeroff) / (rad2deg*stpdeg) ) end macro Assuming the encoder column has the column label "1" and assuming values for the parameters, this would be called in Ifeffit as step2energy(e___nc, 1, 1.92017, 4000, 0) =head1 AUTHOR Bruce Ravel <bravel@anl.gov> http://feff.phys.washington.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2006 =cut 1; __END__ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/X15B.pm����������������������������������������0000644�0001750�0001750�00000007153�10356312626�022413� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::X15B; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::X15B - NSLS X15B filetype plugin =head1 SYNOPSIS This plugin directly reads the binary files written by NSLS beamline X15B. See the document for the X10C plugin for full details about B<Athena>'s filetype plugins. =head1 X15B files At X15b there is a program called x15totxt, written in Turbo Pascal by some dude named Tim Darling. He kindly left behind a short explanation the format of the X15b binary data file. It seems that the header is 53 4-byte numbers. Each line of data is 16 4 byte numbers. Thus this file is easily unpacked and processed in four byte bites. The resulting file is a well-labeled, well-formatted column data file in a form that will work well with Athena or virtually any other analysis or plotting program. The columns are: energy, the I0 ion chamber, the narrow and wide windows on the germanium detector, and the transmission ion chamber. =head1 AUTHOR Bruce Ravel <bravel@anl.gov> http://feff.phys.washington.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2006 =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use constant ENERGY => 0; # columns containing the use constant I0 => 4; # relevant scalars use constant NARROW => 8; use constant WIDE => 9; use constant TRANS => 10; use vars qw($is_binary $description); $is_binary = 1; $description = "Read binary files from NSLS beamline X15B."; sub is { shift; my $data = shift; my $Ocircumflex = chr(212); my $nulls = chr(0).chr(0).chr(0); open D, $data or die "could not open $data as data (X15B)\n"; binmode D; my $first = <D>; close D; return 1 if ($first =~ /^$Ocircumflex$nulls/); return 0; }; sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); ## slurp the entire binary file into an array of 4-byte floats do { local $/ = undef; open D, $data or die "could not read $data as data (fix in X15B)\n"; @blob = unpack("f*", <D>); close D }; open N, ">".$new or die "could not write to $new (fix in X15B)\n"; ## the header is mysterious, but the project name from scanedit is ## in there, so pull that out as text (pack and unpack process this ## mysterious header as text) my @header = (); foreach (1..53) { push @header, shift @blob; }; my $string = pack("f*", @header); my $project = "??"; foreach (unpack("A*", $string)) { $project = "$1 $2" if (/(\w+)\s+(\d+\/\d+\/\d+)/); }; print N <<EOH # X15B project: $project # original file: $data # unpacked from original data as a sequence of 4-byte floats # -------------------------------------------------------------------- # energy I0 narrow wide trans EOH ; ## just pull out the relevant columns. we are only reading the ## energy, i0, the narrow and wide windows from the Ge detector, and ## the transmission ion chmaber. All other scalars are presumed ## uninteresting. The indeces of these scalars in the line are ## defined as constants (see above). while (@blob) { shift @blob; my @line = (); foreach (1..15) { push @line, shift(@blob); }; ## just write out the relevant lines printf N " %12.4f %12.4f %12.4f %12.4f %12.4f\n", @line[ENERGY, I0, NARROW, WIDE, TRANS]; }; # loop over rows of data close N; return $new; } 1; __END__ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/Lambda.pm��������������������������������������0000644�0001750�0001750�00000005641�11064233202�023101� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::Lambda; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::Lambda - filetype plugin for data recorded in wavelength =head1 SYNOPSIS This plugin converts data recorded as a function of wavelength to data as a function of energy. This plugin uses Ifeffit to read the data, so the original data file must be in a form that can be read by Ifeffit. If the original data cannot be read by Ifeffit, you will need to use a plugin specifically designed for these data. =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use Ifeffit; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 0; $description = "Import data recorded by photon wavelength."; =head1 Methods =over 4 =item C<is> A Lambda file is identified as one which has small values in the first column which are monotonically descending. The value chosen (10 invAng) means that this plugin will recognize a file recorded in wavelength for any K edge starting with Mg, any L edge starting with As, and any M edge starting with Tb. This only checks the first 10 data points. =cut sub is { shift; my $data = shift; # use Ifeffit to query first column Ifeffit::ifeffit("read_data(file=\"$data\", group=l___am)\n"); my $suff = (split(" ", Ifeffit::get_string('$column_label')))[0]; my @e = Ifeffit::get_array("l___am.$suff"); my ($small, $descending) = (1,1); foreach my $i (0 .. 9) { # check first 10 data points $small &&= ($e[$i] < 10); $descending &&= ($e[$i] > $e[$i+1]); }; Ifeffit::ifeffit("erase \@group l___am\n"); return ($small and $descending); }; =item C<fix> Convert the wavelength array to energy using the formula data.energy = 2 * pi * hbarc / data.wavelength where C<hbarc=1973.27053324> is the the value in eV*angstrom units. =cut sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in Encoder)\n"; copy($data, $new); ## use Ifeffit to read in the encoder data, perform the conversion, and write the data back out my $prefactor = 2 * 3.14159265358979323844 * 1973.27053324; my $command = "read_data(file=\"$new\", group=l___am)\n"; my @labels = split(" ", Ifeffit::get_string('$column_label')); $command .= "set l___am.energy = $prefactor/l___am.$labels[0]\n"; $labels[0] = "energy"; $command .= "write_data(file=\"$new\", l___am." . join(", l___am.", @labels) . ")\n"; $command .= "erase \@group l___am\n"; ##print $command; Ifeffit::ifeffit($command); return $new; } =back =head1 AUTHOR Bruce Ravel <bravel@anl.gov> http://feff.phys.washington.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2006 =cut 1; __END__ �����������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/BESSRC.pm��������������������������������������0000644�0001750�0001750�00000004066�10356312626�022715� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::BESSRC; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::BESSRC - APS BESSRC filetype plugin =head1 SYNOPSIS This plugin directly reads the binary files written by APS BESSRC beamline 12BM. See the document for the X10C plugin for full details about B<Athena>'s filetype plugins. =head1 BESSRC files This plugin strips blank lines and the line containing only a plus (+) sign from the header. It also removes the first data column, which is a fairly useless count of the number of data points. =head1 AUTHOR Bruce Ravel <bravel@anl.gov> http://feff.phys.washington.edu/~ravel/software/exafs/ Athena copyright (c) 2001-2006 =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 0; $description = "Read old style files from APS beamline 12BM."; sub is { shift; my $data = shift; open D, $data or die "could not open $data as data (BESSRC)\n"; my $maybe = 0; while (<D>) { ++$maybe if /^\s*ioc12bmfoe/; close D, return 1 if ($maybe and (/^\s*\+\s*$/)); }; close D; return 0; }; sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in BESSRC)\n"; open N, ">".$new or die "could not write to $new (fix in BESSRC)\n"; my $header = 1; while (<D>) { ($header = 0), next if ($_ =~ /^\+\s*$/); next if ($_ =~ /^\s*$/); print N "# " . $_ if $header; # comment headers next if ($header); chomp; my @line = split(" ", $_); shift @line; my $prefix = " "; if (/Number/) { print N "# -----------------------$/"; @line = grep {! /^\-$/} @line; $prefix = "# "; }; print N $prefix, join(" ", @line), $/; }; close N; close D; return $new; } 1; __END__ ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Athena/CMC.pm�����������������������������������������0000644�0001750�0001750�00000007153�11054614576�022343� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Plugins::Filetype::Athena::CMC; # -*- cperl -*- =head1 NAME Ifeffit::Plugin::Filetype::Athena::CMC - filetype plugin for files from APS Sector 9 =head1 SYNOPSIS This plugin strips the many columns not normally needed from a file from CMC APS Sector 9 in an effort to interact with Ifeffit more efficiently and avoid some of the pitfalls of the CMC file format. =cut use vars qw(@ISA @EXPORT @EXPORT_OK); use Exporter; use File::Basename; use File::Copy; use Tk::DialogBox; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); use vars qw($is_binary $description); $is_binary = 0; $description = "Import data from APS 9BM (CMC-XOR)."; =head1 Methods =over 4 =item C<is> Recognize the Sector 9 BM file by the fourth line, which starts with the Spec #C token and identifies the user as "bmexafs". =cut sub is { shift; my $is_cmc = 0; my $data = shift; open D, $data or die "could not open $data in CMC\n"; my $line; foreach (1 .. 4) { $line = <D> }; $is_cmc = ($line =~ /^\#C.+(?:bmexafs|9bmuser)/); close D; return $is_cmc; }; =item C<fix> Strip out all columns except for energy, I0, I1, I2, Lytle, and mca* and write them to a file in the stash directory. Remove dark current from the i* channels. Also fix any instances of NaN among the data (probably only in the ill-conceived logi0i1 column, but...) and strip out any blank lines. =cut sub fix { shift; my ($data, $stash_dir, $top, $r_hash) = @_; my ($nme, $pth, $suffix) = fileparse($data); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); open D, $data or die "could not open $data as data (fix in MRMED)\n"; open N, ">".$new or die "could not open $new in MRMED\n"; my %keep = (); my %dark = (); my $col = 0; my $header = 1; my $column_labels = ""; while (<D>) { next if /^\s*$/; # skip blank lines if ($_ =~ /^#L/) { # parse column lables line chomp; my @labels = split(" ", $_); shift @labels; foreach my $l (@labels) { if ($l =~ /^(energy|i[0-2]|iref|lytle|mca\d+)$/i) { $keep{$col} = $l; $column_labels .= " $l"; } elsif ($l =~ /^(i[0-2]off)$/i) { # columns with offset PVs $dark{$col} = $l; }; ++$col; }; print N $_,$/; } elsif ($_ =~ /^#/) { # stream other header lines print N $_; } else { # data begins ... chomp; my @data = split(" ", $_); if ($header) { # dig through the columns to match # the offset-subtracted columns with # raw signal columns foreach my $k (sort {$a <=> $b} keys %keep) { if ($keep{$k} =~ /i\d/i) { foreach my $d (keys %dark) { if ($dark{$d} =~ /$keep{$k}/) { $dark{$keep{$k}} = ($data[$k] - $data[$d]*$data[-1]); $dark{$keep{$k}} /= $data[-1]; }; }; }; }; print N "#C dark current: "; # make a header line with dark currents foreach my $l (sort {$a <=> $b} keys %keep) { if ($keep{$l} =~ /^(i[0-2])$/i) { print N ucfirst($keep{$l}), "=", $dark{$keep{$l}}, " c/s "; }; }; print N "$/# ---------------------------------------------$/#$column_labels$/"; $header = 0; }; foreach my $k (sort {$a <=> $b} keys %keep) { my $point = $data[$k]; if ($keep{$k} =~ /^i\d$/) { $point -= $dark{$keep{$k}}*$data[-1]; # subtract dark current * integration time }; ($point = 0) if (lc($point) eq 'nan'); print N " ", $point; }; print N $/; }; }; close D; close N; return $new; } =back =head1 AUTHOR Bruce Ravel <bravel@bnl.gov> http://xafs.org/BruceRavel/ Athena copyright (c) 2001-2008 =cut 1; __END__ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Plugins/Filetype/Artemis/����������������������������������������������0000755�0001750�0001750�00000000000�11577676444�021615� 5����������������������������������������������������������������������������������������������������ustar 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1à€JPþÓÓØÑAHKó¢À>27yT«pÄh€ã”Ñw}Ô’¡Q'ô’¨�#à‚|ÕF[þ½Ä1˜>é+DÈûž2�@ ”2g¥/à\µÔC$‚)01‚eP#H¸„dË}S&xõXmNt²耈E¡0 fƒ-'HY1 ‚X�’Õ€ €¼›¥$ É Q'¨Ô)(‚#`YLü5&TW'äXIõX¸THSiA’ë�‰œ‚'ÐÆŸƒ¼y+ÈÛ€ˆ*X�à8ÓI¹Ù†¥‚ªÍÄ•m,¼FlÂS’a]ÚwmZ%�$‘¿¨€d5‰,!ž¥‚$ˆY¹ˆÙ2(ƒI)ƒóØ"‚!HV èÏ·]±¹ýXbuZ†ÌÌz@«ð€°T!8'€Vº" ‚ (®MK*˜”„¥‚¥«Ô¾¥@F´ ŽíUâéRË[§uÔ§4¦Û’A�¸QKX#X€Ø�Ø€D*¤L\ÓL¬€„SWÿŒ['”WÛÕÝÝ}Æ1Õ€Qc…T¬€I#ÐåÛ¾•ÀJÝÍÃTZ«pWí­Ýîµß“É\Å›ÃSâ]›¨B�`æÒà•WuQauÌû]ÚÆ´\i9‹¹õ·'\½Yƒ=ä¼`1•×/eËyߥ �;�����������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/athena/athena.config�����������������������������������������������0000644�0001750�0001750�00000225150�11325701421�021420� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������########################################################################### ## Athena is copyright (c) 2001-2010 Bruce Ravel ## bravel@anl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://cars9.uchicago.edu/~ravel/software/exafs/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of Argonne National Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ########################################################################### ## This file is the master configuration file for Athena. It is used ## to generate the files athenarc, athena.ini, and rc.pl. It is also ## used to populate the preferences dialog in Athena. ## ## This is actually a fairly structured file. Beginning-of-line ## whitespace is important, as are the empty lines and the lines that ## begin with a dot. The parser for this file is fairly stupid, so if ## you make mistakes in the use of whitespace, bad things will ## happen. Also, order matters. It is very important that type= ## comes before default= ## variable types widget ## string Entry ## regex Entry ## real Entry -- validates to accept only numbers ## positive integer NumEntry, restricted to be >= 0 ## list Menubutton ## boolean Checkbutton ## keypress Entry -- rigged to display one character at a time ## color Button -- launches color browser ## font Button -- does nothing at this time ###################################################################### section=general section_description These variables determine aspects of the overall behavior of Athena. variable=query_save type=boolean default=true onvalue=1 description When this variable is true, Athena will always ask you if you want to save your current project before quitting the program. variable=query_constrain type=boolean default=false onvalue=1 description When this variable is true, Athena will always ask before performing any one of the actions that constrains parameter values for all groups or for a set of marked groups. When false, Athena will only ask when attempting constrain E0 or the E0 shift. variable=listside type=list values=right left default=right description The side of the main window on which Athena displays the Groups list and the plotting parameters. variable=mru_limit type=positive integer default=16 description The length of the history of most recently used files that Athena will remember and display in the "Files->Recent files" menu. variable=mru_display type=list values=full name default=full description This tells Athena how to display files in the Recent Files menu. "full" means to display the fully resolved filenames, "name" means to strip the path and just display the name of the file. variable=compress_prj type=boolean onvalue=1 default=true description This tells Athena to use compression when saving project files. variable=remember_cwd type=boolean onvalue=1 default=false description This tells Athena to start up in the current directory that was in-use in the last Athena session. variable=purge_stash type=boolean onvalue=1 default=true description When this is true, Athenas stash directory will be purged everytime the program exits. The stash is used to temporarily store files during certain operations, such as washing Macintosh end-of-line characters and handling extremely long file names. It should always be safe to purge these files and not doing so will slowly fill up your hard drive. variable=user_key type=keypress default=comma description This is the keysym of the key that will be used as the start of a user defined key binding. To change this from its default, position the mouse over the entry box and press the key you want to use for user-defined key bindings and its keysym will be inserted. User-defined key bindings then will begin by pressing control and your key choice. . You will find the the key binding scheme used in Athena will only work with unshifted key presses. On an english keyboard, for example, you can use 2 but not @ (which is the shifted 2 key) as your control key. . Perl/Tk uses the X-windows system of interpretting key press events. Alphanumeric keys are identified as you would expect "a" is "a", "2" is "2", and so on. Other key press events have non-obvious keysyms associated with them. For instance "," is "comma" and "]" is "bracketright". Unfortunately, all this makes this configuration widget somewhat confusing. variable=mac_eol type=list values=fix ask skip default=fix description This tells Athena what to do when it attempts to import a file with Macintosh end-of-line characters. This is needed because Ifeffit may not correctly interpret files those files. Athena can either fix the file by overwriting it with Unix end-of-line characters or skip the file and not import it. The end-of-line conversion does not otherwise change the data. If you do not want the end-of-line characters changed, then you should choose the skip option. If you choose the ask option, you will be queried about fixing or skipping each time a file with Mac end-of-line characters is imported. variable=interp type=list values=line quad cubic default=quad description This specifies what kind of interpolation is used for operations that require interpolation. The values specify the order of interpolation used. . line linear interpolation . quad quadratic interpolation . cubic cubic interpolation variable=minpts type=positive integer default=10 description The minimum number of data points that an imported file must have for Athena to consider it to be proper data. This is one of the heuristics that Athena uses to avoid importing data that will cause some trouble with one of its analytical procedures. In this case, Athena attempts to reject data with insufficient points for the background removal algorithm to work reliably. A common situation wherein this heuristic is useful is when an scan that was aborted during data collection is imported along with several reliable data files. variable=rel2tmk type=boolean onvalue=1 default=true description When true, this tells Athena to give special treatment to certain K and L3 edge spectra. The algorithm Athena uses to determine the element and edge of the spectrum often guesses that iron oxide K-edge (metallic iron is at 7112 eV, but the E0 for an oxide might be found near 7125) spectra are neodymium L1-edge (7126 eV). Since iron oxide data is vastly more commonly measured than the Nd L1 edge, Athena will assume that your data is Fe K-edge when its algorithm finds Nd L1 if this variable is true. The current list of edges that get this special treatment are . Prefer over . ===================== . Fe K Nd L1 . Mn K Ce L1 . Cr K Ba L1 . Bi L3 Ir L1 . Se K Tl L3 . Rb K Pb L2 variable=autoplot type=boolean onvalue=1 default=true description When true, this tells Athena to plot the current column selection as the column selection dialog is used. Each time a column button or the natural log button is clicked, the autoplot will be updated. variable=autoreplot type=boolean onvalue=1 default=false description When true, this tells Athena to perform a replot whenever a parameter is updated. This replot will always be equivalent to clicking the red button appropriate to the space of the most recent plot. This may be undesirable on slower machines. variable=groupreplot type=list values=none e k r q default=none description This tells Athena whether to make a plot automatically when you click on a data group while the normal view is displayed. The default is not to plot. That is, clicking on a new group will only display its parameters in the normal view. variable=match_as type=list values=perl glob default=perl description This tells Athena how to interpret the regular expressions used in the marking and freezing functions that match group labels against user-supplied regular expressions. "perl" means to interpret the user-supplied regular expression using the regular expression syntax of the perl language. "glob" means that shell-style globbing patterns will be used instead. variable=i0_regex type=regex default=i(0$|o) description A perl regular expression used to recognize which column in a column data file contains the data from the normalization (I0) detector. The default value "i(0$|o)" matches any of i0, I0, io, Io, and IO. Note that the interpretation of this parameter depends on the value of the match_as preference. "i{0,o}" is the glob expression that is pretty close to the default regular expression. variable=transmission_regex type=regex default=^i($|1$|t) description A perl regular expression used to recognize which column in a column data file contains the data from the transmission detector. The default value "^i($|1$|t)" matches any of i, I, it, It, IT, i1, and I1. Note that the interpretation of this parameter depends on the value of the match_as preference. "i{1,t}" is the glob expression that is pretty close to the default regular expression. variable=fluorescence_regex type=regex default=i[fy] description A perl regular expression used to recognize which column in a column data file contains the data from the fluorescence detector or the electron yield detector. The default value "i[fy]" matches any of if, If, IF, iy, Iy, and IY. Note that the interpretation of this parameter depends on the value of the match_as preference. "i{f,y}" is the glob expression that is pretty close to the default regular expression. variable=print_spooler type=string default=lpr windows="" description This is the command for sending something to the printer. This variable is not used on Windows. variable=ps_device type=string default=/cps description This is the prefered format for printing plots. The value must be a output device recognized by PGPLOT. Common values are . /ps b&w postscript (landscape) . /vps b&w postscript (portrait) . /cps color postscript (landscape) . /vcps color postscript (portrait) ###################################################################### section=doc section_description These variables control the behavior of the internal documentation system. variable=prefer type=list values=html pod default=html description This variable sets the preference for how to view the internal document. When set to html, Athena will attempt to start an instance of a web browser and view the html version of the Athena User's Guide. When set to pod, Athena will view the pod version in the built-in pod browser. The html version is somewhat nicer in that it has pictures, but the mechanism for starting the web browser may be fragile on your system. If so, setting this variable to pod will behave better. variable=browser type=list values=konqueror opera firefox iceweasel seamonkey galeon epiphany flock mozilla netscape default=firefox description When the prefer variable is set to html, this variable specifies which is the prefered browser, but only for linux/bsd/other unix users. This parameter is not used on Windows or Macintosh -- on those platforms the system default browser will be launched. variable=zoom type=positive integer default=0 windows=2 maxint=8 description The tool used to view the documentation defaults to a very tiny font for some inscrutible reason. This parameter is used to zoom in on the document view, making the document rather more legible. The value of this parameter tells Athena how many steps to zoom in. This should probably be an even number. ###################################################################### section=list section_description These variables control the layout of items in the group list. These variables allow you tune the appearence of the group list for your screen resolution and choice of font size. variable=x1 type=real default=0.8 restart=1 description The distance from the left side of the list to the checkbutton. variable=x2 type=real default=0.85 restart=1 description The distance from the left side of the list to the group label. variable=y type=real default=0.86 windows=0.7 restart=1 description The separation between items in the groups list. ###################################################################### section=plot section_description These variables determine the features of plots made by Athena. Colors can be named colors from X11's rgb.txt file, any other named colors that your system recognizes, or hexadecimal triplets (i.e. "#0000FF" for blue and so on). variable=k_w type=list values=0 1 2 3 kw default=1 description This sets the default plotting and Fourier transform k-weighting. If "kw" is chosen, the arbitrary k-weight value for the forward Fourier transform will be used. This value will be overridden by the plot options saved in a project file. variable=charsize type=real default=1.2 description This sets the size of the font used in the plots. Very large and very small values will result in strange plots. Anything smaller than 0.75 will result in nearly illegible text. Any thing smaller than 0 will result in axes and axis labels not being drawn. Text larger than 2 may be useful, but since fine control over the spacing between tics is not provided by Athena, such large text tends to result in tic labels that run together. variable=charfont type=positive integer default=1 minint=0 maxint=4 description This is an integer that indicates the type of font to use in the plots. The font choices are . 1 sans serif . 2 roman . 3 italic . 4 script variable=key_x type=real default=0.8 units=fraction of the plot width description This variable is for customizing the location of the legend in an ifeffit plot. This parameter specifies the location of the legend on the x-axis. This customization was introduced in Ifeffit 1.2.6 and has no effect on earlier versions. variable=key_y type=real default=0.9 units=fraction of the plot height description This variable is for customizing the location of the legend in an ifeffit plot. This parameter specifies the top of the legend on the y-axis. This customization was introduced in Ifeffit 1.2.6 and has no effect on earlier versions. variable=key_dy type=real default=0.075 units=fraction of the plot height description This variable is for customizing the location of the legend in an ifeffit plot. This parameter specifies the offset in y between entries in the legend. This customization was introduced in Ifeffit 1.2.6 and has no effect on earlier versions. variable=bg type=color default=white description The background color of the plot. variable=fg type=color default=black description The color used to draw the text and the axes of the plot. variable=showgrid type=boolean onvalue=1 offvalue=0 default=true description This tells whether a grid will be drawn on the plot. variable=grid type=color default=grey82 description The color of the grid drawn on each plot. If you do not want a grid to be drawn, unset the showgrid parameter. variable=c0 type=color default=blue description The color of the first line drawn in a plot. variable=c1 type=color default=red description The color of the second line drawn in a plot. variable=c2 type=color default=green4 description The color of the third line drawn in a plot. variable=c3 type=color default=darkviolet description The color of the fourth line drawn in a plot. variable=c4 type=color default=darkorange description The color of the fifth line drawn in a plot. variable=c5 type=color default=brown description The color of the sixth line drawn in a plot. variable=c6 type=color default=deeppink description The color of the seventh line drawn in a plot. variable=c7 type=color default=gold description The color of the eighth line drawn in a plot. variable=c8 type=color default=cyan3 description The color of the ninth line drawn in a plot. variable=c9 type=color default=yellowgreen description The color of the tenth line drawn in a plot. variable=linetypes type=boolean onvalue=1 default=false description When true, this variable tells Athena to switch linetypes and recycle colors every ten traces. If false, solid lines are used and only the colors recycle every ten traces. variable=showmarkers type=boolean onvalue=1 default=true description When true, this variable tells Athena to display markers in energy plots. Markers indicate the locations of such things as E0, the normalization range, and the pre-edge range. variable=marker type=positive integer default=9 maxint=12 description This is an integer that indicates the shape to use for the markers which indicate special positions in energy. The shapes are as follows: . 1 dot . 2 plus . 3 asterisk . 4 circle . 5 X . 6 square, . 7 triangle . 8 circle w/cross . 9 circle w/dot . 10 fancy square . 11 diamond, . 12 5-point star variable=markersize type=positive integer default=2 maxint=5 description This determines the size of the markers used to indicate special positions in energy. The sizes range from 1 (smallest) to 5 (largest). variable=markercolor type=color default=orange2 description This determines the color of the markers used to indicate special positions in energy. variable=nindicators type=positive integer default=8 description This determines the number of possible indicators that can be set. Changing this parameter will not take effect until the next time you start Athena. variable=indicatorcolor type=color default=violetred description This is the color of the plot indicators, which are are used to indicate user-defined points in any plotting space whenever new plots are made. variable=indicatorline type=list values=solid dashed dotted dot-dash default=solid description This is the line style used for the plot indicators, which are are used to indicate user-defined points in any plotting space whenever new plots are made. variable=pointfinder type=positive integer default=8 maxint=12 description This is an integer that indicates the shape to use for the markers displayed by the pointfinder. The shapes are as follows: . 1 dot . 2 plus . 3 asterisk . 4 circle . 5 X . 6 square, . 7 triangle . 8 circle w/cross . 9 circle w/dot . 10 fancy square . 11 diamond, . 12 5-point star variable=pointfindersize type=positive integer default=2 maxint=5 description This determines the size of the markers displayed by the pointfinder. The sizes range from 1 (smallest) to 5 (largest). variable=pointfindercolor type=color default=darkseagreen4 description This determines the color of the markers displayed by the pointfinder. variable=bordercolor type=color default=wheat4 description This is the color of the vertical lines used to indicate boundaries, such as the fitting range in the peak fitting dialog or the truncation energy in the truncation dialog. variable=borderline type=list values=solid dashed dotted dot-dash default=solid description This is the line style of the vertical lines used to indicate boundaries, such as the fitting range in the peak fitting dialog or the truncation energy in the truncation dialog. variable=emin type=real default=-200 units=eV description The startup value for the minimum value of an energy plot. This number is relative to the E0 of the current group or of the first group in a marked data set plot. This value will be overridden by the plot options saved in a project file. variable=emax type=real default=800 units=eV description The startup value for the maximum value of an energy plot. This number is relative to the E0 of the current group or of the first group in a marked data set plot. This value will be overridden by the plot options saved in a project file. variable=kmin type=real default=0 units=inverse Angstroms description The startup value for the minimum value of a k plot. This value will be overridden by the plot options saved in a project file. variable=kmax type=real default=15 units=inverse Angstroms description The startup value for the maximum value of a k plot. This value will be overridden by the plot options saved in a project file. variable=rmin type=real default=0 units=Angstroms description The startup value for the minimum value of an R plot. This value will be overridden by the plot options saved in a project file. variable=rmax type=real default=6 units=Angstroms description The startup value for the maximum value of an R plot. This value will be overridden by the plot options saved in a project file. variable=qmin type=real default=0 units=inverse Angstroms description The startup value for the minimum value of a back-transformed k plot. This value will be overridden by the plot options saved in a project file. variable=qmax type=real default=15 units=inverse Angstroms description The startup value for the maximum value of a back-transformed k plot. This value will be overridden by the plot options saved in a project file. variable=smoothderiv type=positive integer default=3 maxint=6 description When greater than 0, this tells Athena to smooth derivative spectra before plotting them. The value is number of times to repeat the smoothing. Ifeffit's three-point smoothing algorithm is used. Note that the derivative withourt smoothing is written to Athena's output files. variable=e_mu type=boolean onvalue=m default=true description This sets the plotting mode at startup for single data set plots in energy. If true, the data is plotted by default. This value will be overridden by the plot options saved in a project file. variable=e_mu0 type=boolean onvalue=z default=true description This sets the plotting mode at startup for single data set plots in energy. If true, the background spline is plotted by default. This value will be overridden by the plot options saved in a project file. variable=e_pre type=boolean onvalue=p default=false description This sets the plotting mode at startup for single data set plots in energy. If true, the pre-edge line is plotted by default. This value will be overridden by the plot options saved in a project file. variable=e_post type=boolean onvalue=t default=false description This sets the plotting mode at startup for single data set plots in energy. If true, the normalization line is plotted by default. This value will be overridden by the plot options saved in a project file. variable=e_norm type=boolean onvalue=n default=false description This sets the plotting mode at startup for single data set plots in energy. If true, the normalized data and background ar plotted by default. This value will be overridden by the plot options saved in a project file. variable=e_der type=boolean onvalue=d default=false description This sets the plotting mode at startup for single data set plots in energy. If true, the derivative of the data is plotted by default. This value will be overridden by the plot options saved in a project file. variable=e_marked type=list values=m n d default=n description This sets the plotting mode at startup for marked data set plots in energy. This value will be overridden by the plot options saved in a project file. The possible values are: . m raw data . n normalized data . d derivative of the data variable=k_win type=boolean onvalue=w default=false description This sets whether the forward Fourier transform window is plotted by default in k. This value will be overridden by the plot options saved in a project file. variable=k_marked type=list values=0 1 2 3 k default=1 description This sets the default k-weighting for marked data set plots in k. If "k" is chosen, the value for the forward Fourier transform will be used. This value will be overridden by the plot options saved in a project file. variable=r_mag type=boolean onvalue=m default=true description This sets the plotting mode at startup for single data set plots in R. If true, the magnitude of chi(R) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=r_env type=boolean onvalue=e default=false description This sets the plotting mode at startup for single data set plots in R. If true, the envelope of chi(R) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=r_re type=boolean onvalue=r default=false description This sets the plotting mode at startup for single data set plots in R. If true, the real part of chi(R) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=r_im type=boolean onvalue=i default=false description This sets the plotting mode at startup for single data set plots in R. If true, the imaginary part of chi(R) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=r_pha type=boolean onvalue=p default=false description This sets the plotting mode at startup for single data set plots in R. If true, the phase of chi(R) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=r_win type=boolean onvalue=w default=false description This sets the plotting mode at startup for single data set plots in R. If true, the backward Fourier transform window is plotted by default. This value will be overridden by the plot options saved in a project file. variable=r_marked type=list values=rm rr ri rp default=rm description This sets the plotting mode at startup for marked data set plots in R. This value will be overridden by the plot options saved in a project file. The choices are: . rm magnitude of chi(R) . rr real part . ri imaginary part . rp phase variable=q_mag type=boolean onvalue=m default=false description This sets the plotting mode at startup for single data set plots in back transformed k. If true, the magnitude of chi(q) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=q_env type=boolean onvalue=e default=false description This sets the plotting mode at startup for single data set plots in back transformed k. If true, the envelope of chi(q) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=q_re type=boolean onvalue=r default=true description This sets the plotting mode at startup for single data set plots in back transformed k. If true, the real part of chi(q) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=q_im type=boolean onvalue=i default=false description This sets the plotting mode at startup for single data set plots in back transformed k. If true, the imaginary part of chi(q) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=q_pha type=boolean onvalue=p default=false description This sets the plotting mode at startup for single data set plots in back transformed k. If true, the phase of chi(q) is plotted by default. This value will be overridden by the plot options saved in a project file. variable=q_win type=boolean onvalue=w default=false description This sets the plotting mode at startup for single data set plots in back transformed k. If true, the backward Fourier transform window is plotted by default. This value will be overridden by the plot options saved in a project file. variable=q_marked type=list values=qm qr qi qp default=qr description This sets the plotting mode at startup for marked data set plots in back transformed k. This value will be overridden by the plot options saved in a project file. The choices are: . qm magnitude of chi(q) . qr real part . qi imaginary part . qp phase ###################################################################### section=bkg section_description These variables set the default values for the background removal parameters. These values are used when a new data file is imported or when all background parameters are reset to their defaults. variable=e0 type=list default=derivative values=derivative zero fraction atomic description This determines how the default value of e0 is determined. The derivative method is the ifeffit default and is related to finding the first maximum of the first derivative of mu(E). The zero method finds the zero-crossing of the second derivative which is closest to the e0 value found by ifeffit. The half method will find by interpolation the energy value at 1/2 the step height. The atomic method asigns the tabulated value to E0. This works by first determining E0 using the derivative method to determine the atomic species of the absorber. Then the E0 value is reset to the tabulated value. Athena's author considers the atomic method to be silly, but has included it for completeness. variable=fraction type=real default=0.5 description This variable is used when the e0 preference is set to "fraction". In that case the edge energy is found by default as the point that is some fraction of the edge step. By default this is 0.5, i.e. the edge energy is set to the position of the half edge step. Setting this to a different value puts the edge position at a different spot on the edge. If you set this 0 or a negative number, 0.5 will be used. If you set this to a number larger than 1, 1 will be used. variable=ledgepeak type=string default=0 description This variable enables an algorithm which places the e0 value at the peak of the white line for L3 and L2 edges of certain elements. If this parameter is set to 0, then the algorihtm is not used. If it is set to an element symbol, then any data recognized as L2 or L3 edge data for any element of that Z number or higher will have its e0 value set to the top of the white line. This works by first finding e0 using the algorithm set by the bkg->e0 preference. Once found, e0 will be reset to the first zero crossing of the first derivative after the initial value of e0. "Yb" is a good value for this parameter. variable=kw type=positive integer default=2 maxint=3 description The default value for the k-weighting used to fit the background spline. variable=rbkg type=real default=1.0 units=Angstroms description The default value for the Rbkg parameter. This is the parameter that defines the cutoff between the Fourier components associated with the data from those associated with the background function. The Fourier components below this value are optimized to determine the spline. In the absence of a background removal standard, these components are simply minimized. With a background removal standard, these components are optimized to be like those of the standard. A good rule of thumb for this parameter is that it should be about 1/2 the distance to the first shell peak. Since peak position varies from data set to data set, 1.0 is reasonable, general-purpose default. # variable=dk # type=real # default=0 # description # The width of the Fourier window sill used for the Forward transform # during background removal. variable=pre1 type=real default=-150 units=eV (relative to e0 or to the beginning of the data) description The beginning value for regressing the pre-edge line used in normalization in units of eV. This is normally a negative number and is relative to e0, i.e. something like -150 rather than something like 8829. Pre2 should be closer to the edge energy than pre1. A zero value means to use the *second* point in the imported data. A positive number is interpreted as being that many volts above the first data point. If you use a positive number, you run a risk of placing this parameter past the edge, leading to a reduction in the edge-step and an error in the determination of S02 and/or coordination number in the data. A number between -1 and 1 will be interpreted as keV. variable=pre2 type=real default=-30 units=eV (relative to e0 or to the beginning of the data) description The ending value for regressing the pre-edge line used in normalization in units of eV. This should be a negative number and is relative to e0, i.e. something like -30 rather than something like 8949. Pre2 should be closer to the edge energy than pre1. A positive number is interpreted as being that many volts above the first data point. If you use a positive number, you run a risk of placing this parameter past the edge. The pre-edge line should start at least a few tens of eV below e0, or else the pre-edge line will be influenced by the onset of the edge, leading to a reduction in the edge-step and an error in the determination of S02 and/or coordination number in the data. A number between -1 and 1 will be interpreted as keV. variable=nor1 type=real default=150 units=eV (relative to e0) description The beginning value for regressing the post-edge line used to determine the edge step, in units of eV. This should be a positive number and is relative to e0, i.e. something like 100 rather than something like 9079. Nor1 should be closer to zero than nor2. A number between -5 and 5 will be interpreted as keV. Note that all the data between nor1 and nor2 is used in the post-edge line regression. If this range is wide compared to an oscillation in the data, then the regression will be insensitive to the placement of nor1 relative to the oscillations in the data. variable=nor2 type=real default=-100 units=eV (relative to e0 or to the end of the data) description The ending value for regressing the post-edge line used to determine the edge step in units of eV. When positive, this is relative to e0, i.e. something like 400 rather than something like 9379. A value of 0 means to use the last data point. A negative value will be subtracted from the end of the data set and that value will be used as the ending value of the regression. A number between -5 and 5 will be interpreted as keV. If nor2 ends up being smaller than nor1, they will be swapped. Note that all the data between nor1 and nor2 is used in the post-edge line regression. If this range is wide compared to an oscillation in the data, then the regression will be insensitive to the placement of nor1 relative to the oscillations in the data. variable=nnorm type=list default=3 values=1 2 3 description This sets the default normalization order. 3 means to use a cubic polynomial for the post-edge regression. 2 means to use a line. 1 means to use the average of the signal between nor1 and nor2. variable=step_increment type=real default=0.01 description This is the amount that the edge step will be incremented or decremented when clicking on the arrow buttons that control the value of the edge step in the background removal section of the main window. Although this can be as large as you would like it to be, a value of 1 or 2 percent is receommended. variable=flatten type=boolean onvalue=1 default=true description This variable determines whether Athena flattens a groups' normalized mu(E) spectra defore displaying normalized mu(E) plots. Flattening means to adjust the slope of the data after E0 such that the data oscillates about 1. This is acomplished by fitting a quadratic polynomial to the pre-edge subtracted spectra before normalization. Then norm(E) = [pre(E) + (step-poly(E))*theta(E)] / step, where . step the value of the edge_step . pre(E) pre-edge subtracted data . poly(E) the fitted polynomial . theta(E) a step function centered at E0 . Setting this variable true means that flattened data will be displayed, setting it to false means to display the normalized data as it comes out of ifeffit's spline() function. variable=spl1 type=real default=0.0 units=inverse Angstroms description The beginning value in k-space for the region over which the background spline is fit in units of inverse Angstroms. 0.0 or 0.5 are good choices. However if the white line is strong, it is useful to set this to something to its right. Note that this will be the first non-zero value in the chi(k) data. variable=spl2 type=real default=0 units=inverse Angstroms description The ending value in k-space for the region over which the background spline is fit in units of inverse Angstroms. A value of 0 means to use the last data point. A negative value will be subtracted from the end of the data set and used as the ending value of the regression. If you give a negative number and the value ends up being below spl1, the end of the data set will be used instead. # variable=win # type=list # default=kaiser-bessel # values=hanning kaiser-bessel welch parzen sine # description # The default window type to use for the Fourier transform during the # background removal. variable=nclamp type=positive integer default=5 description The number of data points used by the background removal algorithm to evaluate the clamping restraint. A clamp is a numerical device used either at the beginning or the end of the data range over which the background spline is fit to coerce the spline not to deviate from the data. Occassionally, the spline found by the Autobk algorithm will diverge from the data at one end of the range or the other. A clamp is essentially a penalty applied to the fitting metric when this happens. Only the first (last) nclamp data points are used to evaluate this penalty when a beginning (end) of data set clamp is applied. variable=clamp1 type=list default=None values=None Slight Weak Medium Strong Rigid description The default strength for the low-energy spline clamp used in the background removal. A spline clamp is a penalty applied to the fitting metric used in the background optimization. This restraint penalizes the spline when it deviates from the data. The strength of the clamp determines the size of the penalty. variable=clamp2 type=list default=Strong values=None Slight Weak Medium Strong Rigid description The default strength for the high-energy spline clamp used in the background removal. A spline clamp is a penalty applied to the fitting metric used in the background optimization. This restraint penalizes the spline when it deviates from the data. The strength of the clamp determines the size of the penalty. ###################################################################### section=clamp section_description These variables set the numeric values that correspond to the descriptive values of the spline clamps used in background removal. variable=slight type=positive integer default=3 description The default numeric value for the slight spline clamp. variable=weak type=positive integer default=6 description The default numeric value for the weak spline clamp. variable=medium type=positive integer default=12 description The default numeric value for the medium spline clamp. variable=strong type=positive integer default=24 description The default numeric value for the strong spline clamp. variable=rigid type=positive integer default=96 description The default numeric value for the rigid spline clamp. ###################################################################### section=fft section_description These variables set the default values for the forward Fourier transform parameters. These values are used when a new data file is imported or when all forward transform parameters are reset to their defaults. variable=pluck_replot type=boolean onvalue=1 offvalue=0 default=false description When this is true, Athena will automatically plot the Fourier transform of the current group whenever the kmin or kmax pluck buttons are used to grab k values from a plot. variable=arbkw type=real default=0.5 description The default value for the arbitrary k-weighting used for the forward Fourier transform. 0.5 is chosen as a default to be somewhat relevant for data measured on an even energy grid. variable=dk type=real default=1 units=inverse Angstroms description The default width of the window sill used in the forward Fourier transform. variable=win type=list default=hanning values=hanning kaiser-bessel welch parzen sine description The default window type to use for the forward Fourier transform. variable=kmin type=real default=2 units=inverse Angstroms description The default value for the lower range of the forward Fourier transform. variable=kmax type=real default=-2 units=inverse Angstroms description The default value for the upper range of the forward Fourier transform. 0 means to use the value predicted by Ifeffit's guess of the point at which the level of noise exceeds the signal in the data. A negative value means that kmax will be that many inverse Angstroms before the last data point. variable=pc type=boolean onvalue=yes offvalue=no default=false description True means to apply central atom phase corrections by default to the forward Fourier transform. variable=rmax_out type=real default=10 units=Angstroms description This is the default value for the maximum value in R-space arrays written by Ifeffit. Thus this sets the upper limit in R of the data that can be displayed by Artemis. If you wish to view the spectrum beyond this value, you must increase it. The largest sensible value is 31. Making this smaller than, say, 8 would probably be very foolish. ###################################################################### section=bft section_description These variables set the default values for the backwards Fourier transform parameters. These values are used when a new data file is imported or when all backward transform parameters are reset to their defaults. variable=dr type=real default=0.0 units=Angstroms description The default width of the window sill used in the backward Fourier transform. variable=win type=list default=hanning values=hanning kaiser-bessel welch parzen sine description The default window type to use for the backward Fourier transform. variable=rmin type=real default=1 units=Angstroms description The default value for the lower range of the backward Fourier transform. variable=rmax type=real default=3 units=Angstroms description The default value for the upper range of the backward Fourier transform. ###################################################################### # section=plt # section_description # These variables set the default values for the group specific # plotting parameters. These values are used when a new data file is # imported or when all background parameters are reset to their # defaults. # # multiplier # offset ###################################################################### section=xanes section_description These variables set parameters related to Athena's special treatment of XANES data. variable=nor1 type=real default=15 units=eV (relative to e0) description This is the default value for the lower bound of the normalization range. This should be positive, but not so large that it is outside the range of the data. A negative value means to set nor2 to that many volts before the final data point. variable=nor2 type=real default=0 units=eV (relative to e0) description This is the default value for the ipper bound of the normalization range. This should be positive. If the value is 0 or such that it is beyond the range of data, then nor2 will be set to the last data point. A negative value means to set nor2 to that many volts before the final data point. variable=cutoff type=real default=100 units=eV description As Athena begins to import a data file, a check is performed to try to guess if a mu(E) data file is actually a XANES measurement as opposed to an EXAFS measurement. This distinction is fairly arbitrary. If the difference in the first and last energy points is smaller than this value, then we presume that these are XANES data. This is only used to set the data type menu in file selection dialog, but choosing "xanes(E)" from that menu has significant impact on how the data are handled. Also note that the check is made on the first column in the data file. If the first column is not the energy column, your data may be misidentified as XANES or EXAFS data. Set this value to 0 to skip the test. ###################################################################### section=calibrate section_description These variables describe how data calibration behaves. variable=calibrate_default type=list values=x n d 2 default=d description The kind of plot initially displayed when the data calibration dialog is displayed. The possible values are . x un-normalized xmu . n normalized xmu . d first derivative of xmu . 2 second derivative of xmu variable=emin type=real default=-20 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when the calibration dialog starts. This can be changed during calibration simply by editing the emin plotting option. The prior value of emin will be restored after the calibration dialog is closed. This should be a negative number, which denotes an energy below the absorption edge. variable=emax type=real default=40 units=eV (relative to e0) description This is the default value for the maximum energy that is plotted when the calibration dialog starts. This can be changed during calibration simply by editing the emax plotting option. The prior value of emax will be restored after the calibration dialog is closed. This should be a positive number, which denotes an energy above the absorption edge. ###################################################################### section=rebin section_description These variables describe how data rebinning behaves. Rebinning is performed using Ifeffit's boxcar algorithm. Rebinning is always done in three regions: pre-edge, edge, and exafs. variable=emin type=real default=-30 units=eV (relative to e0) description This variable is used to specify the default for the boundary between the pre-edge and the edge region of the data. This is typically a negative number. variable=emax type=real default=50 units=eV (relative to e0) description This variable is used to specify the default for the boundary between the end of the edge region of the data and the beginning of the extended region (which is uniform in wavenumber rather than energy). This is typically a positive number. variable=pre type=real default=10 units=eV description This is the default step size of the pre-edge portion of the energy grid. Equal steps in energy are always used in the pre-edge in Athena's rebinning feature. This is typically a fairly large step. variable=xanes type=real default=0.5 units=eV description This is the default step size of the edge portion of the energy grid. Equal steps in energy are always used in the edge region in Athena's rebinning feature. This is typically a fairly small step. variable=exafs type=real default=0.05 units=invAng description This is the default step size of the extended portion of the energy grid. Equal steps in wavenumber are always used in the extended region in Athena's rebinning feature. This is typically a fairly small step in wavenumber. ###################################################################### section=deglitch section_description These variables describe how data deglitching behaves. variable=chie_emin type=real default=10 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when chi(E) is displayed for deglitching. The way that chi(E) is computed for display during deglitching, it is strictly zero below the lower bound of the spline range. Thus a negative value is not too useful, although it is not forbidden. variable=emax type=real default=10 units=eV description This is the default value for the maximum energy of the tolerance margin for the deglitching algorithm. The algorithm works by removing all points which lie outside the margins, which are parallel to and slightly above or below the post-edge line. This value is computed reltaive to the last point in the data set. Thus the default value of 10 volts extends the margine a small amount beyond the end of the data set. variable=margin type=real default=0.1 description This value determines the amount by which the margin used to algorithmically remove glitches extends above or below the post-edge line. This number is multiplied by the step height to determine the margin. The default is thus 10% of the step height. ###################################################################### section=sa section_description These variables control how self absorption corrections behave. variable=algorithm type=list values=fluo booth troger atoms default=fluo description This is the default algorithm to use on the self-absorption corrections page. Athena contains several published algorithms for doing the self-absorption correction. This is partly to the user can directly compare the different approaches and partly because the author does not himself know which one is best. The possibilities currently are: . Fluo : A XANES correction . Booth : An EXAFS correction . Troger : An EXAFS correction . Atoms : An EXAFS correction See the Athena document for details about these algorithms. variable=emin type=real default=-30 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when the self absorption dialog starts. This can be changed during self absorption correction simply by editing the emin plotting option. The prior value of emin will be restored after the calibration dialog is closed. This should be a negative number, which denotes an energy below the absorption edge. variable=emax type=real default=100 units=eV (relative to e0) description This is the default value for the maximum energy that is plotted when the self absorption correction dialog starts. This can be changed during self absorption simply by editing the emax plotting option. The prior value of emax will be restored after the calibration dialog is closed. This should be a positive number, which denotes an energy above the absorption edge. variable=thickness type=real default=10 units=microns description This is the default thickness for use in the self-absorption corrections. variable=angle_in type=positive integer default=45 maxint=90 units=degrees description This is the default value for the incident angle used in the self-absorption corrections. variable=angle_out type=positive integer default=45 maxint=90 units=degrees description This is the default value for the outgoing angle used in the self-absorption corrections. ###################################################################### section=mee section_description These variables describe how multi-electron excitation removal behaves. variable=enable type=boolean onvalue=1 offvalue=0 default=false restart=1 description When true, the multi-electron excitation removal dialog will be available from the Data menu. variable=plot type=list values=e k r q default=k description The kind of plot displayed upon performing the multi-electron excitation removal. variable=shift type=real default=100 units=eV description This is the fallback energy shift when an entry is not found for your element in the MEE database. variable=width type=real default=1 units=eV description This is the default value for the additional broadening used in MEE correction. variable=amp type=real default=0.01 description This is the default value for the amplitude factor used in MEE correction. variable=choice type=list values=Edge Arctangent default=Edge description This is the default functional form of the correction. ###################################################################### section=align section_description These variables describe how data alignment behaves. variable=align_default type=list values=x n d s default=d description The kind of plot initially displayed when the data alignment dialog is displayed. The possible values are . x un-normalized xmu . n normalized xmu . d first derivative of xmu . s smoothed first derivative of xmu variable=fit type=list values=d s default=d description The variable determines whether the derivative or the smoothed derivative if used in the fit to determine automatic alignment. The possible values are . d first derivative of xmu . s smoothed first derivative of xmu variable=emin type=real default=-30 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when the alignment dialog starts. This can be changed during alignment simply by editing the emin plotting option. The prior value of emin will be restored after the calibration dialog is closed. This should be a negative number, which denotes an energy below the absorption edge. variable=emax type=real default=100 units=eV (relative to e0) description This is the default value for the maximum energy that is plotted when the alignment dialog starts. This can be changed during alignment simply by editing the emax plotting option. The prior value of emax will be restored after the calibration dialog is closed. This should be a positive number, which denotes an energy above the absorption edge. ###################################################################### section=pixel section_description These variables describe how the utility for converting and energy calibrating pixel data behaves. This is used to handle data obtained on a dispersive XAS beamline. variable=do_pixel_check type=boolean onvalue=1 default=false description This variable must be true to enable pixel data conversion and calibration in Athena. You only want this to be true when you are dealing with dispersive data. If none of you data was measured in dispersive mode, you will be much better off with this value set false. Setting this false will speed up data import. The check the Athena performs to identify data files containing pixel data is somewhat time consuming. variable=emin type=real default=-100 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when the pixel dialog starts. This can be changed during alignment simply by editing the emin plotting option. The prior value of emin will be restored after the calibration dialog is closed. This should be a negative number, which denotes an energy below the absorption edge. variable=emax type=real default=600 units=eV (relative to e0) description This is the default value for the maximum energy that is plotted when the pixel dialog starts. This can be changed during alignment simply by editing the emax plotting option. The prior value of emax will be restored after the calibration dialog is closed. This should be a positive number, which denotes an energy above the absorption edge. variable=resolution type=real default=0.5 units=eV description This is the default for the energy resolution of the detector, i.e. the approximate bandwidth in energy measured by a single pixel. This value is used as the initial guess for the linear term in the calibration refinement when pixel data is compard to a standard. It is also used to compute the initial guess for the constant term in the calibration refinement. Note that the refinement is EXTREMELY sensitive to this value. It is absolutely essential that your initial guess is a good one or the refinement will certainly find a false minimum, resulting in a poor calibration. See the document section on dispersive data for details about the formula used in the calbration refinement. ###################################################################### section=merge section_description These variables describe how data merging behaves. variable=merge_weight type=list values=u n default=u description This tells Athena how to weight spectra when computing merged (i.e. average and standard deviation) spectra. The options are to weight the data equally or to weight each by the high-R noise. Merges computed in energy, k, or back-transformed k use Ifeffit's epsilon_k value computed by the chi_noise function. Merges in R use the epsilon_r values. These are computed from the average chi(R) signal between 15 and 25 Angstroms. . u normalize by unity . n normalize by noise in chi variable=plot type=list values=stddev data default=stddev description This tells Athena what kind of plot to make after performing a merge of data. The stddev option tells Athena to plot the mean of the merged data along with the standard deviation of the merged data. The data option tells Athena to do a multiple data set plot of all the merged data along with the mean spectrum. In either case, the plot is made in the space chosen for the merge, i.e. if a merge in normalized mu(E) is requested, either plot option will be of normalized spectra. ###################################################################### section=smooth section_description These variables describe how data smoothing behaves. variable=iterations type=positive integer default=10 description The default number of iterations to use in the iterative smoothing algorithm. This works by applying Ifeffit smooth() function repeatedly to the data set. The smooth() function smooths data by three-point interpolation. variable=rmax type=real default=6.0 units=Angstroms description The default for the maximum R value used in the backwards Fourier transform for the Fourier smoothing algorithm. This works by mirroring the mu(E) data about its end-point, forward transforming the mirrored data, back transforming between 0 and the Rmax value, and using the first half of the mirrored and back-transformed data as the smoothed data. ###################################################################### section=diff section_description These variables describe how difference spectra are computed. variable=emin type=real default=-10 units=eV (relative to e0) description This is the default value for the minimum energy over which the difference spectrum is integrated when a difference spectrum is computed in mu(E) or norm(E). variable=emax type=real default=40 units=eV (relative to e0) description This is the default value for the maximum energy over which the difference spectrum is integrated when a difference spectrum is computed in mu(E) or norm(E). variable=kmin type=real default=2 units=inverse Angstroms description This is the default value for the minimum k value over which the difference spectrum is integrated when a difference spectrum is computed in chi(k) or chi(q). variable=kmax type=real default=12 units=inverse Angstroms description This is the default value for the maximum k value over which the difference spectrum is integrated when a difference spectrum is computed in chi(k) or chi(q). variable=rmin type=real default=1 units=Angstroms description This is the default value for the minimum R value over which the difference spectrum is integrated when a difference spectrum is computed in chi(R). variable=rmax type=real default=3 units=Angstroms description This is the default value for the maximum R value over which the difference spectrum is integrated when a difference spectrum is computed in chi(R). ###################################################################### section=peakfit section_description These variables describe how peak fitting behaves. variable=maxpeaks type=positive integer default=6 restart=1 description The maximum number of peak shapes (either Gaussians or Lorentzians) that will be fit by Athena's peak-fitting function. variable=fitmin type=real default=-20 units=eV (relative to e0) description This is the default value for the minimum energy that is used in the fit. This should be a negative number, which denotes an energy below the absorption edge. variable=fitmax type=real default=20 units=eV (relative to e0) description This is the default value for the maximum energy that is used in the fit. This should be a positive number, which denotes an energy above the absorption edge. variable=emin type=real default=-40 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when the peak fitting dialog starts. This can be changed during alignment simply by editing the emin plotting option. The prior value of emin will be restored after the calibration dialog is closed. This should be a negative number, which denotes an energy below the absorption edge. variable=emax type=real default=70 units=eV (relative to e0) description This is the default value for the maximum energy that is plotted when the peak fitting dialog starts. This can be changed during alignment simply by editing the emax plotting option. The prior value of emax will be restored after the calibration dialog is closed. This should be a positive number, which denotes an energy above the absorption edge. variable=components type=boolean onvalue=1 default=0 description When this is true the default behavior will be to plot the components of the fit along with the data and fit after the fit is complete. variable=difference type=boolean onvalue=1 default=0 description When this is true the default behavior will be to plot the difference between the data and the fit along with the data and fit after the fit is complete. variable=centroids type=boolean onvalue=1 default=0 description When this is true the default behavior will be to marked the centroids of the lineshapes on the data in each plot. variable=peakamp type=real default=0.4 description The default starting value for the amplitudes of the peak functions. variable=peakwidth type=real default=1.0 units=Angstroms description The default starting value for the widths of the peak functions. ###################################################################### section=linearcombo section_description These variables describe how linear combination fitting behaves. variable=marked_query type=list values=set ask skip default=set description This variable determines how the operational parameters are handled when doing fits on the ensemble of marked groups. On one hand, it is possible to maintain the fitting range and other parameters independently for different groups. On the other hand, it is likely that the user would want to use the same parameters for every fit. Setting this to "set" tells Athena to constrain linear combination fit parameters among all marked groups before starting a marked group fit. Setting it to "ask" will prompt the user for what to do before proceeding with the fit. Setting to "skip" will proceed with the fits without constraining the parameters and without prompting the user. variable=fitspace type=list values=e d k default=e description This sets the default space for performing the linear combination fit. The choices are to fit normalized mu(e), in which case the normalized spectra for the unknown and the standards will be used in the fit; derivative of normalized mu(E), in which case the derivative spectra of the unknown and the standards will be used in the fit; or to fit chi(k), in which case the chi(k) spectra of the unknown and standards will be used in the fit. variable=maxspectra type=positive integer default=8 minint=2 description The maximum number of spectra allowed in a linear combination fit. variable=energy type=list values=data grid default=data description This tells Athena what energy axis to use for linear combination fits using the normalized or derivative spectra. The data option says to use the energy grid of the unknown data. All standards will the be interpolated onto the energy grid of the data. The grid option says to interpolate the data and all standards onto an even energy grid with a grid spacing given by the grid parameter. variable=grid type=real default=1 units=eV description When doing a fit to normalized or derivative spectra and when the energy parameter is set to "grid", this parameter is used to make the energy grid used in the fit. In that case, the grid has a spacing given by this parameter between the values for fitmin and fitmax. When the energy parameter is set to "data" this parameter is unused. variable=fitmin type=real default=-20 units=eV (relative to e0) description This is the default value for the minimum energy that is used in the fit using norm(E) standards. This should be a negative number, which denotes an energy below the absorption edge of the unknown spectrum. variable=fitmax type=real default=30 units=eV (relative to e0) description This is the default value for the maximum energy that is used in the fit using norm(E) standards. This should be a positive number, which denotes an energy above the absorption edge of the unknown spectrum. variable=fitmin_k type=real default=3 units=inverse Angstroms description This is the default value for the minimum k-value that is used in the fit using chi(k) standards. variable=fitmax_k type=real default=12 units=inverse Angstroms description This is the default value for the minimum k-value that is used in the fit using chi(k) standards. variable=emin type=real default=-40 units=eV (relative to e0) description This is the default value for the minimum energy that is plotted when the linear combination fitting dialog starts. This can be changed during alignment simply by editing the emin plotting option. The prior value of emin will be restored after the calibration dialog is closed. This should be a negative number, which denotes an energy below the absorption edge. variable=emax type=real default=70 units=eV (relative to e0) description This is the default value for the maximum energy that is plotted when the linear combination fitting dialog starts. This can be changed during alignment simply by editing the emax plotting option. The prior value of emax will be restored after the calibration dialog is closed. This should be a positive number, which denotes an energy above the absorption edge. variable=fite0 type=boolean default=false onvalue=1 description When this is true, the default will be to adjust e0 for each standard spectrum in the fit. variable=components type=boolean default=false onvalue=1 description When this is true the default behavior will be to plot the components of the fit along with the data and fit after the fit is complete. ###################################################################### # section=foobaricate # section_description # These variables describe how foobarication behaves. This is an # example for adding new functionality to Athena # # variable=var1 # type=string # default=hi mom! # description # A string variable. Blah blah blah. # # variable=var2 # type=boolean # onvalue=1 # default=1 # description # A boolean variable. Blah blah blah. ###################################################################### section=colors section_description These variables determine the color palette used by Athena. All of the default values are named colors from X11's rgb.txt file. You can use X11 named colors, any other named colors that your system recognizes, or hexadecimal triplets (i.e. "#0000FF" for blue and so on). variable=single type=color default=red4 windows=red2 restart=1 description This is the color of buttons relating to single data set plots. variable=marked type=color default=darkviolet windows=mediumorchid restart=1 description This is the color of buttons relating to marked data set plots. variable=foreground type=color default=black restart=1 description This is the color of text. variable=background type=color default=cornsilk3 restart=1 description This is the background color for almost all parts of Athena. variable=inactivebackground type=color default=antiquewhite3 restart=1 description This is the background color for inactive notebook tabs. variable=activebackground type=color default=cornsilk2 restart=1 description This is the background color used when the mouse passes over active widgets. variable=darkbackground type=color default=cornsilk3 restart=1 description This is the background color for unused space in certain views. variable=background2 type=color default=bisque3 restart=1 description This is the alternate background color used when Athena needs visual contrast with the normal background. An example of this can be seen on the peak fitting view or on the "Return to the main window" button on the bottom of the Preferences dialog. variable=activebackground2 type=color default=bisque2 restart=1 description This is the alternate background color used when the mouse passes over alternately colored, active widgets. An example of this can be seen on the peak fitting view. variable=disabledforeground type=color default=grey50 restart=1 description This is the text color for disabled widgets. variable=highlightcolor type=color default=blue2 restart=1 description This is the color used for highlighted text, such as the Group list entries when the mouse passed over or the section headings on the main screen. variable=activehighlightcolor type=color default=blue3 restart=1 description This is the color used for active, highlighted text, such as the Group list entries when the mouse passed over or the section headings on the main screen, when the mouse passes over. variable=requiresupdate type=color default=steelblue4 description This is the color used for the section headings on the main screen for sections that are not up to date. # variable=frozen # type=color # default=darkgreen # description # This is the color used for the section headings on the main screen # for frozen groups. # # variable=frozenrequiresupdate # type=color # default=seagreen # description # This is the color used for the section headings on the main screen # for frozen groups for sections that are not up to date. variable=button type=color default=red4 restart=1 description This is the color used for various buttons and checkbuttons. variable=activebutton type=color default=brown3 restart=1 description This is the active button color. variable=mbutton type=color default=darkviolet restart=1 description This is the color of the marked plot buttons. variable=activembutton type=color default=mediumpurple restart=1 description This is the active color of the marked plot buttons. # mbutton = darkviolet # activembutton = mediumpurple variable=current type=color default=indianred1 description This is color used to highlight the current group in the group list. It is also used as the background color in the generic string entry dialog. variable=frozencurrent type=color default=palegreen2 description This is color used to highlight the current group in the group list if that group is frozen variable=hlist type=color default=white description This is color used as the background in hierarchical list displays ###################################################################### section=fonts section_description These are the fonts used by Athena. There is currently no way of modifying these within the preferences dialog. You will have to edit the athenarc file directly. variable=small type=font default=Helvetica 10 normal windows=Helvetica 9 normal variable_width=yes restart=1 description This is the normal-weight, small-sized font. variable=smbold type=font default=Helvetica 10 bold windows=Helvetica 9 bold variable_width=yes restart=1 description This is the boldface, small-sized font. variable=tiny type=font default=Helvetica 8 normal variable_width=yes restart=1 description This is the normal-weight, tiny-sized font. variable=med type=font default=Helvetica 12 normal windows=Helvetica 10 normal variable_width=yes restart=1 description This is the normal-weight, normal-sized font. variable=medit type=font default=Helvetica 12 italic windows=Helvetica 10 italic variable_width=yes restart=1 description This is the normal-sized italic font. variable=bold type=font default=Helvetica 12 bold windows=Helvetica 10 bold variable_width=yes restart=1 description This is the boldface, normal-sized font. variable=boldit type=font default=Helvetica 12 bold italic windows=Helvetica 10 bold italic variable_width=yes restart=1 description This is the boldface, italic, normal-sized font. variable=large type=font default=Helvetica 14 normal variable_width=yes restart=1 description This is the normal-weight, large-sized font. variable=fixed type=font default=Courier 12 windows=Courier 10 variable_width=no restart=1 description This is the normal-sized, fixed-width font used in various textual displays. variable=entry type=font default=Courier 10 windows=Courier 9 variable_width=no restart=1 description This is the font used in text entry boxes. variable=entrybold type=font default=Courier 10 bold windows=Courier 9 bold variable_width=no restart=1 description This is the bold font used in text entry boxes. end ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/athena/athena.hints������������������������������������������������0000644�0001750�0001750�00000014247�10642747104�021314� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������###################################################################### ## Athena hints file ## ## Athena is copyright (c) 2001-2006 Bruce Ravel ## bravel@anl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://cars9.uchicago.edu/~ravel/software/exafs/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ## ## Each hint occupies one line. Lines with only whitespace or which ## start with a hash (#) are ignored. Hints can be up to 87 columns ## long. ##-------------------------------------------------------------- 87th column is here -| # [English] Control-h displays a hint. Control-q quits Athena. Control-d is the equivalent of the "Done" button in pop-up dialogs. Alt-k and alt-j can be used to move the current group up and down in the group list. Crtl-k and ctrl-j can be used to select the group above or below the current group. Many commonly used function have keyboard shortcuts. These are listed in the menus. Left click on parameter labels for a brief description of that parameter. Right click on parameter labels to set parameters between groups. Right click on section headers in the main window to set parameters between groups. This space is also used to display progress messages during analysis. The edge step is determined as part of normalization but can be adjusted by hand. Flattened data has the difference between the post and pre edge lines subtracted. The deglitching dialog allows you to deglitch data algorithmically or point by point. The deglitching algorithm removes points which fall outside tolerance margins. The calibration dialog works by specifying e0 and applying the appropriate E shift. The alignment dialog allows you to shift energy of data sets interactively. The energy shift can be set in the alignment dialog or by hand in the main window. Auto-alignment works by minimizing the difference between derivative spectra. Data can be merged as chi(k), mu(E), norm(E), chi(R), or chi(q). Difference spectra can be computed in chi(k), mu(E), norm(E), chi(R), or chi(q). Data should be aligned BEFORE merging. Data should be aligned BEFORE doing log-ratio analysis. Data can be displayed as k-weighted chi(E), i.e. chi(k) with the x-axis in energy. Detector groups are constructed from the detector columns of a mu(E) record. A background group is constructed from the background function from a mu(E) record. Red buttons are for single-group plots, purple buttons are for many-group plots. Keyboard shortcuts for plotting the current group: C-; e, C-; k, C-; r, and C-; q. Keyboard shortcuts for plotting all marked group: M-; e, M-; k, M-; r, and M-; q. Right click on the \"Plotting options\" label to post the Plot styles menu. Background removal and Fourier transforms will be done as needed before plotting. Click the check buttons in the Data Groups box to mark groups. Many features, including plotting and merging, work on the marked groups. Click a blue X to pluck a parameter value from the plot with the mouse. Phase corrected Fourier transforms subtract the central atom phase shift. See Physical Review B47:21 (1993) p. 14126 for details of the AUTOBK algorithm. The CLnorm algorithm matches your data to the Cromer-Liberman calculation of f". See J. Synchrotron Rad. 8 (2001) p. 322 for details about Ifeffit. Ifeffit's homepage is http://cars.uchicago.edu/ifeffit Athena's homepage is http://feff.phys.washington.edu/~ravel/software/exafs Right clicking on a data group pops up a menu for plotting and group actions. Back-transformed k-space is called "q-space" in Athena. A "kq" plot over-plots chi(k) and the real part of chi(q). The plot multiplier is a multiplicative scaling factor in many plots. The y-axis offset is a vertical displacement when the group is plotted. Vertical displacements for plots can be set for marked groups using the Stack tab. The Ind tab sets plot indicators -- vetical bars which can be plotted in any plot. Plot indicators in k are also plotted in E, and vice versa. The PF tab contains the point finder, a tool for marking x-axis values in plots. Athena analyzes XANES: difference spectra, peak fitting, & linear combo fitting. The peak fitting dialog allows you to fit step and peak lineshapes to XANES data. The linear combination fitting allows you fit standards spectra to XANES data. The journal in the Edit menu will be saved in the project file. Athena is highly configurable -- see the Preferences dialog in the Setting menu. Athena allows configured key bindings -- see the Settings menu. Athena includes built-in documentation -- see the Help menu. Demo projects (see the Help menu) are project files demonstrating features of Athena. Report bugs to bravel@anl.gov. ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/athena/athena.mee��������������������������������������������������0000644�0001750�0001750�00000000413�10672057772�020733� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## This is a small database of common multi-electron excitation ## energies. This number is relative to E0 of the main edge. ## Th, U, Np, Pu, and Am from C. Henig PRB 75 (2007) 035120 [energies] th_l3 = 373.4 u_l3 = 419.2 np_l3 = 443.2 pu_l3 = 456.5 am_l3 = 478.3 �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/athena/athena.ico��������������������������������������������������0000644�0001750�0001750�00000007276�11041174317�020737� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������00����¨�����(���0���`������������������������������� � � �� �� � �� �� ���� &��#�(��#��*�#�!#�5�+�3� &� .�#"%�",�#$*�"6� @�*%&�";�*%*�$3�.('�"&2�#(-�%;�-*,�$)4�6*+�'F�)=�3,,�+,3�4.1�+C�$-<�*.8�!-D�(09�(.C�.J�426�.Q�,2=�D5.�34<�)3D�2S�$4K�97:�)7F�)6K�F:7�4[�"6S�6:F�!7X�-:M�&:T�9\�*;S�#;]�;d�*=Z�3?T�<@N�$=c�*@[�XE;�%>f�5BU�,B\�YFE�3C\�GER�,Dd�%Cl�8G\�2Fc�*Ff�*Ek�dLA�3Ie�+Gp�,Im�VMU�3Kk�&Iw�;Lf�,Js�VPY�2Ms�.Pm�,Ny�9Qk�0Ox�ESi�-Ru�4Rt�.Q}�:Tt�+R�iW]�3T|�UXj�BWt�;V|�1Uƒ�<Zw�h\d�<Z|�A[|�4Z„�U^s�2[‹�;]ƒ�A^ƒ�;]Š�:a‚�Ga~�5_�[cx�ddt�Ec„�>b‹�yfm�BcŒ�8b”�<d“�GhŠ�Bf“�wjt�>i•�Di”�Wmˆ�Jk”�„os�=k�Km˜�Cm›�Pn—�<n �Yr‹�Co¡�gt‰�Krœ�Dr¤�Fv˜�Suš�Kt¤�wx‰�>v©�Du«�Rv£�‡yˆ�Jw©�g{˜�Mz¥�F{«�L{­�T|§�E{³�R|¬�^€Ÿ�iš�L}²�K€®�R~³�ƒƒ’�D~¹�z„˜�S‚¬�Nµ�T‚´�Z…«�Mƒº�Z„´�S…º�Sˆ²�uŠ¥�Z‡¹�bŠ´�Y‹µ�VŠ½�k¬�[‹½�UŠÃ�TŒÃ�b¼�[Á�[‘¹�aÁ�WÅ�c‘¿�[’Å�‹”¯�N’Ì�b“Å�\’Ë�W•È�v˜¶�c–Ì�e™Æ�_—Ò�sšÃ�\˜Ó�dšÍ�i›Ì�cœÓ�hÔ�bžÚ�›¢¼�f¡Ö�^¡Ý�]¡à�l£Õ�d£Ü�k¤Ü�s§Ù�p©Ô�g§å�n«Ý�Ÿ®Ã�l«ã�p¬ä�i±ë�l²ô�s´ë�w·é�u¹ô�sÁì�zÇú�…Çü�„Ôÿ�…èý���������������������������� ������������������������������:+%TGWJ/ �����������������������<PWWW7QHoWWma^J<# ��������������� WeoiTeW7+WWTJ^WHGG^G����������������TwwePTGWeqy‡‡‡‚uuWGAT^^^A ������������ATGToeT‚¡±¹¿Ìɹ¹¹·±§’oe/<P^^%������� GPOM<^’¡ÂÑÑÏÉɹ·¹¹±¹Ï¿±ª}TGPe:#�����iHW„ªÉƹ¹²±·³³³¤»¹­§­­§‚fW%MA���"PP</^¤É´¿ÏÉ©Oª³—7q‡ª¡œž™œ’/::^���^Wi/y÷±ËÏÉÒ}»%y…‡Ì³´¹¦«´´¡HJ^J��^W^^„̾·¿ÉϾÙBH¡�¡0� �bÌ·¹´£­œ¿Ë­}Wbo�OQ^oA³¾·ÃÏÍÏ·Ø:™†�B¹¿¹¹¯­`´ÏѧyAo„ �7kHwM'ɾÉÏÏÏ׿·7¿h5m %¹Â­¿´«0·ÑËÏPk‚P�kkkf�ÍËÏËÌÆË¡„—ØQH5 «Æ´¿¿ž ²×ËÑÄTmu%Qkko7ÃÍÏÏÔØÏÑÏ·ÃÛQQ 7Qm§¹¹¹�£×ËËÏ·uy„bmbdO”QY[œ¹¹ÃËϹÌÛ7h  +™h›¹¹Â`�™ÛÏÏÑÏ›uy„"Bkbt4h�BÌÏÌ̹Á¹³¹×Ï~ ‘­¿Ç5�™áÓÑÉÏ·um„abkk–L7…ÝÌ·§¡ÌÌ××àφ  h—¡­Ã¦�“áÑ×ÔÒÍ©Ž‚„ oe„' …¹Ø᪭ÁÌ×Ûâ´  h†«Â†�déÑÆÏÌ¿­’‡”4:Š‘Š+LQ§Ì¹­±·¹¹ØØÏØYt  f´§‡¹r��B@Ï™œ›bNT}‚ �ØäÛäm:7LNBev Q­™§…€t+�j¦Îáh’§¤QOŽe`ñëëßA¹îy���Hy“δK�:³Â™“œä7�€áëë’mL|mfyO›îëØ­¹â”ä`BQA0””òëñ¿�%±Æ«˜”Ø—_Ñàêñ–¤…—·ªyO ³îäâÛò¹’îèÝķ⣲£—ˆ7"ªÏ¹†âë§9Ç÷îóbhŽ›”§O ¹ôîîââôîq·`”]BK »àÜããëÃ' E—p�ŸÁŽ³—‡bœîõäÝú§'”±Km!³ëëãññÐ75vîÒŸ±””§y jƹ×î­Ì· 5L  "èÂÒòõõÛ7'5~¦ñêÆ¡¤…¡¡‡ {¹²œâ|-)Nm-[0çÉÉÑ÷÷ñ£ææ´²ñæÓ­Žd¯—- {¹«´¯†5-)-&[dLu  sîéêã÷÷õì- ™ûñ÷øÒξyE­·NRÎÀáá÷v@! 7,†5ñùy—ôñõõõ÷÷ù_)Ãù÷á¿À¿N§­t ¹×êñâH2`mRIj€Uû÷ó'¸ññêâÀöùú{8 @9…Ë´° …¿œ¡`¿êù÷Ž{I12$œKöÃÈOóùàÜæöÇéùú =-+¿œÁ—E˯³L5pnY0 BvENˆhpIjÏÓñÈ{ÐæÜÞíòöû - dÉ’ÍL¯´­Ÿ*' 0L`_p@$r_3žÎr.!¥çÜááéìö=5¤Â·³YÒ°³YXfthŽ€5)_[,?SÀ63\gg8XíÜÞííé÷r-=d·‡¾f8§·¸dY)2[R???ÀÀƒxlCXíæááííÜ)==°™°› '' @ɯŸŸ Bt - EX2@ƒrz¶¨lDdÜïâàÛÐD'-ŸÁ¥ÖU5 v¸°‘s €866-N_®ggx¨Å\*DµÄüùà«_“yÙ¸ÍyŸyt¸n08?8*_˜{-r˜gŒ¨r'øüùÐö½YŸ°U±‘ $-ˆˆB–ˆ ;2~@*RÚƒx•••µ€ÄÙ‰Y_;$n–ˆtu1Z5€–¤¾¥DrD2?C88¶Ê•š•˜Ç‰—€t-I™¿¥n‚' ZV6¯Í¯ÉÄn*,;ICII ¶¶¬••~DX5KNa›°¯¿– 3.$“ÍÉ¥½°p-,;;råƒ\¨Õ•‰?I=d°É›¡Ák2,1($d°Ù¯¯Ä½ˆ_S zCZcšxXDX~¥É°¥Ö©B ;C11$-†Ã±£½ÀÙÀÀ  ¢•º¼¸½½È½½¾°t@(1,$$(;&1&$8{£ÀÐЦÊÊ‹Ú¼ðÕÀȽ½¾¥v5'$1;($((F11,!&$!$!2X™ÇÞÚ¶ÕÕåÚÐÐ¥~X* **$$(($(1cVFF2!&&!!!!Irz‹¢¨º•X? 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Þƒð ˆD$Oúgצ*þ!4ë%iH¤‚0 ‰ "‘¼Ç¿Ò€-•§ˆ$ 4}â§Øjâ£^Ññ" …¸¤‘! ƒNû(A<É.U�ÂF‰PѼÜáŽ/áÉP‰ T.XárCJœ$—Ã%�á±Ð+‘”p²KÔÂ~È›N£AÍ •èlh×Ê7xÏSdàɾ">�"P3`ôˆ4×�µW/Å Ú`«ÐÃMÑWsPÜRc=@‚ ª¾Aà 6`Q‰J¼a¸[ÃŒP#„á ”p%öÃZ¤î œ#Ö}²ÓŸa,U4ù˜÷ ·ÀRUœâ!µX{J8h°_þ°ÀaC! ˆ [Xf˜¨‚BY¹Áeƒ…'ð@žƒ-æo|èÒ3¬"„À3Rùȇ]–8{ L‚P@Ë^ëæzx !3z¨*`×8(ú°¥ý¹È4¨A Œ�‡L�õ Ë`€þ�ˆÁa!À€«°G•bIvÄ!Ú«†Ý¡&cP¦jfÿzíSJ B<à |À¿- 6l¡wX äbpjƒÄ È18Â%Î b³o dèÚµ`À4€ÂöØ�išQšæ _R<PÄSMo}oì° éÐ@`€,"Ö�;���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis/artemis_project.readme�������������������������������������0000644�0001750�0001750�00000011052�10263240041�023534� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ If you are reading this file, you have figured out that the Artemis project file is nothing more than a common zip file with a different three-letter extension. Here I explain the structure of the files and directories in a project. First, a caveat. Artemis may not be sufficiently tolerant of faults in a project file. If you remove, rename, or add any files, you run the serious risk of confusing Artemis beyond her abilities to cope. Doing so could, therefore, break this project file. That said, it is sometimes useful to peek inside a project file or to extract a file from it. At the top level of the zip file you will find a few files and directories. This file is one of them. There is also an empty file named `HORAE'. You will also find the following directories: chi_data/ All data used by the project is stored in this directory. The filenames of the files in this directory are usually the same as the names of the original data files, although a few characters might be added to file names to avoid file name collisions. When background subtracted data or difference spectra are made, those data are also stored in this directory. These files will have the characters "_bkgsub" or "_diff" added to the file name. log_files/ The most recent log file is stored in this directory. (This directory may go away in future versions). descriptions/ This directory stores the current description file, called `artemis'. The description files contains a flat text representation of the objects used by Artemis to describe the data, the GDS parameters, and all the paths. The line that starts "@args" contains all the attributes of an object as key/value pairs. The "@titles" lines are text strings associated with that object. The token "[record]" tells artemis to process the previous two lines. At the end of the file are flat representations of the GDS parameters, the plot features, and the text on the Properties palette. The other file in this directory is the journal entry. This text will be displayed in the journal palette. This is a separate file mostly as a convenience to someone who wants to read this file without firing up Artemis. tmp/ Artemis uses this space as a staging area for temporary files. There normally are not any files in this space since Artemis typically deletes any files it writes here. fits/ This directory contains all the fits ever performed with this project. See below for the whole scoop. Feff Directories ================ Each Feff calculation gets its own directory. These directories are named by this scheme: dataN.feffM. The number N is the number of the data file, starting at 0. The first data file you import becomes "data0", the second becomes "data1", and so on. Likewise, the first Feff calculation you make is called "feff0", the second is called "feff1". Thus a project with two data sets and one Feff calculation for each data set will have directories called "data0.feff0" and "data1.feff1". Each of these directories has all the files you expect from a Feff run. There will be a `feff.inp' file and all the output files from the Feff run. There may also be a file called `atoms.inp' if Atoms was used prior to this calculation. The Atoms and Feff input files are always called by those names regardless of the names of the input files that are imported from elsewhere on the disk. Fit Directories =============== Every time the fit button is pressed, a new directory is made under the `fits/' directory. These are named "fitNNNN/". The number NNNN increments starting with 1. So the first fit directory is called "fit0001/" and so on. Several things get written to the fitNNNN/ directory. These include the description file used for this fit, a short file containing the text string used as the label for the fit in the Data and Paths List, and files containing the best fit and residual arrays for each data set. The fit files are called `data0.fit', `data1.fit', and so on. The residual files are called `data0.res', and so on. If a background co-refinement is made, then files called `data0.bkg' and so on are written to this directory. `dataN.FT' contains the Foruier transform and fit parameters used for data set N in the fit. `dataN.fs' identifies whether a fit or a sum was performed. `label' contains the label string from the fit history dialog and is the string used in the Data and Paths List. `log' is the log file from the fit or summation. `description' is the fit description for this fit or summation. ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis/Artemis.png������������������������������������������������0000644�0001750�0001750�00001347777�10724351247�021345� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������‰PNG  ��� IHDR���������{C­��5iCCPICC Profile��xœ•Wy8Ôß÷?oÆØÇ>vÆ’}û¾²“„1cë4ö%T(QÒFE¤H ¥E( *EeùdM…D–”æ÷‡>}žß÷û|Ÿïó=Üçu^çž{ι÷>Ͻ€{„H¥F1�@tL<Ím»%ÎÇ×Ç<ì€")ŽjáêêÿQVß��ðZ•H¥FíÜ8©àËfL2ÆV<±¿ÐýŸý���Cóñõ@T�€?l ›�ðö��þ¤xj<��ü¤p"�I�š‡�©�LØn�Lðî�L"),�@óÆ)1�Ìs�hSrH �£�dr)�s�ùKà> � $*-€»�d}|ýp[)“×� Q�èwÿpR�µw�Ĥþáä�n(ýÃ-»�öe\¨–&�� –�Lctú²�ó1€Í":ýG%¾y€qàa)–ø{¿¤à¿é[5ÿF€€AÑδ}šùK;ëÛgö%N6Œ —·*!¯Ÿ#¿‡€76@$D¦ŠÄ‰Æ‹%ˆ'K¤Ifá²¥²¥È’=²í¤ÜYù …ÅëJÊ*ªãj«x6 iM--Oí4 ݧz늆D£³Æ£¦’fó»–„]V·lx·ÓlûìÕ;~uvt©ÛÁååþÔSÔ+Êû/Æ/pgÿ·�Bà¡ ž`.’ ùXÈË0¶p JBD]äx4_ŒUlõÚîwq¨x|B`bAÒýäÙTž4ÓtêžòŒÎÌ‘¬‰½Óûæö/f/å¬ænDåqâÉ(?¬pD«Ðè¨E‘í±ǽNø 8E*¦”DžŽ<C9K)( ?G,÷«p?ïPi~Aã¢b•|õ¶KÒ5¸ËâW„¯ \ã©å®ã¸Îtý×õúå›ó·¦oßékx~·£±©©¾ùÚ½Ë÷Ï·œzp¤õÐÃ춽í©´G1cžDu»ÝØ7Ÿe>·ïì™yqûev¯[Ÿdßü«‡¯‹úT6Þ<,"¾U}ûýÝ“á¯QñÑ©±Ú¿hïußožH›4œ\j˜NŸ±øÀø¡{¶à£ó'îO¯?ÏùÌ Í-”|ñYZøZ´ä¼Ì¹Üý-{Åb…¾ú`-u]g}ñ{íFäÅ3?+7ƒ~IþzGßM§0 yQX&~´�3 ;+ ë&Ûwö/Sœo1=\mÜõ<•¼'ørø“"±»]„Â"º¢*bêâjº’¦8k)3i}UY•m*rJòxE¼’®2AÅ^ÕG¢ž‚ÏÓ(ÓlÐz©½ Ë£§­ïnjxÉhЄÅTÇl·y­Å,AÙ*ÒúºÍº­µ]¾ý£†SºsŸ«èŽ0·ÄÓÉë˜÷ˆ¯¢uçMÿµ�ýÀ=A­ÄM’91änèr¸%"âJä§h¹ÿØê_œG|QÂÓ$–dÇ”#©Ó&Ó?ïù’±’ù=kcï¯ýLÙ9|¹ÂÄÊæáæ[Øv9âSè4¨ˆ|,âxì êIÚ©Øâ˜êéè3¡gƒJ}Ê\ÏY—ëV¨žW­T¹ xQ±J¡Zî’lÌeÙ+2W%¯‰ÕŠÔ _º!PÏ{“ë×mÌÎλ<Ø&¡f¡{¢÷q-òÔZu´Y¶;wø=ÚùxûÜ“¥Îî®Òîè§ÏŸÍ?ÜsúEôKB¯xïj_Ï«Ê×IýÎÒ+oºK‡bßZ¼ãy7:|m$}ÔvŒglø¯Ê÷ãjã‹“G§Â§Ífgæ?<š=ý1æ“õgáÏŸæîÏ^ØõEíËÅίǖ–——¾Ý[É]u]ZY¯üNÙÀo¬ÿ¸ÿ3kÓúæ×KzôÖù3¬1.¢¾1}AÏ3ϳ̳Ž± ³÷s<ãlÁÔq•sçó$ñ’ùùñ\ËØ>Á«BÙÂþ"xQ&ÑA±*ñ kI.ÉQ\•T´´¡ Zæìåmržò* , ;•j”«Ä«îT³TWËi°j¬iNkõi?Ô¹¡[¦—§Ÿh@4t426Æ™ MMÌH´¤¼­l¬õmä¶ Ù2Ù®Ú}´ëÐåØàTí\â’çš¼#ÌÍËÝÑÃÈSÅKÒëÃéËàûÍïãÎ ÿw»úz;‚[‚›I7ÉBòBiaá¶õ‘HæÈ•¨©è¾˜±uÔÊݧhã’ãÓL“ÕS¤RùÓPiËéï÷¼Èxy5ëÄÞÌ}¡û]²µs°¹HîÚùƒ“yïõæw4¾~¤¦°ôh~Qæ1êqò Ï“6§´‹eKN3þvfúìPiOÙƒs×ÊË*ŽŸÏ©L¿{‘Xå]½ã’]Ñeé+peäêýk%µ´:—ëj707ê{n^¾•;öŽ{ƒÎ]ìݵƑ¦–æ²{÷‰-„ÛZ™Z'v´U·gw™<y¼ú¤·³ª+¿»ôiÛ³‰çô"/ zýúÒ_•¾îêŸ#6è2”ÿöù0ßHÐhÓ_|ï3Ç¿MîÆÌ\šuýÄóùÍ|Ý—S_‹–ËVê×f6p?ƒ~eÐé�[o��Z $ÀgÀ­  p@�[àÊ àa�H{! 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This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ########################################################################### ## This file is the master configuration file for Artemis. It is used ## to generate the files athearc, artemis.ini, and rc.pl. It is used ## to populate the preferences dialog in Artemis. ## ## This is actually a fairly structured file. Beginning-of-line ## whitespace is important, as are the empty lines and the lines that ## begin with a dot. The parser for this file is fairly stupid, so if ## you make mistakes in the use of whitespace, bad things will ## happen. Also, order matters. It is very important that type= ## comes before default= ## variable types widget ## string Entry ## regex Entry ## real Entry -- validates to accept only numbers ## positive integer NumEntry, restricted to be >= 0 ## integer NumEntry ## list Menubutton ## boolean Checkbutton ## keypress Entry -- rigged to display one character at a time ## color Button -- launches color browser ## font Button -- does nothing at this time ###################################################################### section=general section_description These variables determine aspects of the overall behavior of Artemis. variable=query_save type=boolean default=true onvalue=1 description When this variable is true, Artemis will always ask you if you want to save your current project before quitting the program. variable=autosave_policy type=list values=realsave autosave none default=autosave description This variable instructs Artemis how to perform an autosave event. This event happens just before any major function, such as a feff run, a fit, or a number of other things. The default is to perform an autosave, which saves a copy of the current project in a special location on disk. This special file is deleted when Artemis is exited normally. If Artemis should ever crash, you will be given the opportunity to load the autosave file the next time you start up. The other options are to save the project to its project file or to do nothing at all. These other two options effectively disable the crash protection feature. variable=fit_query type=boolean default=true onvalue=1 description When this variable is true, Artemis will prompt for information about a fit before the fit begins. This information includes the label to be used in the Path list, a comment line describing the fit which will be inserted in the project properties, and a value. The value is a single number (or possibly a string) which describes the fit. An example would be for a temperature series, the value would be the temperature of the data used in the fit. The value is useful in the log parsing tool. Setting this to false means that the dialog for setting these parameters will be skipped and default values will be used. variable=sort_sets type=boolean default=true onvalue=1 description When this variable is true, Artemis will sort the set variables used in a fit so that they are sent to Ifeffit in an order that assures that no variable which is used in another set variable's math expression is undefined at the time the other variable is set. The only reason to make this variable false is if you completely understand how Ifeffit handles set and def variables and you have an explicit reason for defining set variables in some other order. variable=mru_limit type=positive integer default=8 description The length of the history of the most recently used files for Artemis to remember and display in the "Files->Recent files" menu. variable=mru_display type=list values=full name default=full description This tells Artemis how to display files in the Recent Files menu. "full" means to display the fully resolved filenames, "name" means to strip the path and just display the name of the file. variable=doc_zoom type=positive integer default=4 maxint=8 description The tool used to view the documentation defaults to a very tiny font for some inscrutible reason. This parameter is used to zoom in on the document view, making the document rather more legible. The value of this parameter tells Athena how many steps to zoom in. This should probably be an even number. # variable=workspace # type=folder # default=~/.horae/stash/ # windows=ENV___IFEFFIT_DIR___\\horae\\stash\\ # description # This is the location on disk where Artemis does all its work. A # project will be assembled in a subfolder to the folder specified by # this variable. variable=remember_cwd type=boolean onvalue=1 default=false description This tells Artemis to start up in the current directory that was in-use in the last Artemis session. variable=mac_eol type=list values=fix skip default=fix description This tells Artemis what to do when it attempts to import a file with Macintosh end-of-line characters. This is needed because Ifeffit may not correctly interpret files those files. The options are to fix the file by overwriting it with Unix end-of-line characters or to skip the file and not import it. The end-of-line conversion does not otherwise change the data. If you do not want the end-of-line characters changed, then you should choose the skip option. But be forewarned that this washing is done on feffNNNN.dat files as well as on data. If you choose to skip files and your feffNNNN.dat files need washing, then you will end up without those paths in your project. variable=layout type=list values=mlp mpl lmp lpm pml plm default=mlp description The layout, displaying left to right, of Artemis. m=main window, l=list of data and paths, p=plotting. Thus the options are . mlp main list plot . mpl main plot list . lmp list main plot . lpm list plot main . pml plot main list . plm plot list main variable=projectbar type=list values=file title default=file description This variable tells what information is displayed in the project bar, which is located right below the menu bar. The default is to display the project file name. Choosing "title" says to display the project title from the project properties in the that space. # variable=projectbar # type=list # values=file title none # default=file # description # This variable tells what information is displayed in the project # bar, which is located right below the menu bar. The default is to # display the project file name. Choosing "title" says to display the # project title from the project properties in the that space. "None" # means to not display the project bar at all. # variable=print_spooler type=string default=lpr windows="" description This is the command for sending something to the printer. This variable is not used on Windows. variable=ps_device type=string default=/cps description This is the prefered format for printing plots. The value must be a output device recognized by PGPLOT. Common values are . /ps b&w postscript (landscape) . /vps b&w postscript (portrait) . /cps color postscript (landscape) . /vcps color postscript (portrait) variable=import_feffit type=boolean default=false onvalue=1 offvalue=0 description When this is true, the entry in the File menu for importing a feffit input file will be enabled. Since there is no other way to use this feature of Artemis, this variable must be true in order to import a feffit input file. Note that this is a HIGHLY EXPERIMENTAL feature. It is guaranteed to work only on the examples that I have tried. Your mileage will vary. If this is valuable feature for you, I encourage you to send me feffit input files that fail -- preferably pared down to the simplest form that demonstrates the failure. ###################################################################### section=geometry section_description These parameters provide a mechanism for controlling the size of the Artemis on the screen and of certain items within the Artemis window. variable=window_multiplier type=real default=1.07 windows=1.0 description When the Artemis window is stretched horizontally, only the Data and Paths list becomes wider. This number is the amount that Artemis will be stretched at start-up. A number smaller than 1 will be reset to 1. A number larger than about 1.15 will probably be too wide for the monitor. variable=main_width type=real default=14 windows=13.5 units=centimeters description This parameter is the width of the main portion of the Artemis window. Since the starting widths of the Data and Paths List panel and the plotting panel are hard-wired at start-up, this parameter determines the overall width of the Artemis window. variable=main_height type=real default=16.5 windows=15.5 units=centimeters description This parameter is the height of the main portion of the Artemis window. The Data and Paths List panel and the plotting panel will expand to fit this height. ###################################################################### section=plot section_description These variables determine the features of plots made by Artemis. Colors can be named colors from X11's rgb.txt file, any other named colors that your system recognizes, or hexadecimal triplets (i.e. "#0000FF" for blue and so on). variable=charsize type=real default=1.2 description This sets the size of the font used in the plots. Very large and very small values will result in strange plots. Anything smaller than 0.75 will result in nearly illegible text. Any thing smaller than 0 will result in axes and axis labels not being drawn. Text larger than 2 may be useful, but since fine control over the spacing between tics is not provided by Athena, such large text tends to result in tic labels that run together. variable=charfont type=positive integer default=1 minint=1 maxint=4 description This is an integer that indicates the type of font to use in the plots. The font choices are . 1 sans serif . 2 roman . 3 italic . 4 script variable=key_x type=real default=0.8 units=fraction of the plot width description This variable is for customizing the location of the legend in an ifeffit plot. This parameter specifies the location of the legend on the x-axis. This customization was introduced in Ifeffit 1.2.6 and has no effect on earlier versions. variable=key_y type=real default=0.9 units=fraction of the plot height description This variable is for customizing the location of the legend in an ifeffit plot. This parameter specifies the top of the legend on the y-axis. This customization was introduced in Ifeffit 1.2.6 and has no effect on earlier versions. variable=key_dy type=real default=0.075 units=fraction of the plot height description This variable is for customizing the location of the legend in an ifeffit plot. This parameter specifies the offset in y between entries in the legend. This customization was introduced in Ifeffit 1.2.6 and has no effect on earlier versions. variable=plot_phase type=boolean onvalue=1 default=false restart=1 description Setting this variable to true tells Artemis to show a radiobutton for plotting the phase of the chi(R) or chi(q) spectra. Because phase plots are rarely helpful in interpreting fit quality, the default is to not show this button in order to conserve space in the plotting panel. variable=window_multiplier type=real default=1.05 description When a window function is plotted along with data, the window will be taller than the height of the data plotted by this factor. That is, the window height will be the hight of the data multiplied by this factor. variable=bg type=color default=white description The background color of the plot. variable=fg type=color default=black description The color used to draw the text and the axes of the plot. variable=showgrid type=boolean onvalue=1 offvalue=0 default=true description This tells whether a grid will be drawn on the plot. variable=grid type=color default=grey82 description The color of the grid drawn on each plot. If you do not want a grid to be drawn, unset the showgrid parameter. variable=c0 type=color default=blue description The color of the first line drawn in a plot. variable=c1 type=color default=red description The color of the second line drawn in a plot. variable=c2 type=color default=green4 description The color of the third line drawn in a plot. variable=c3 type=color default=darkviolet description The color of the fourth line drawn in a plot. variable=c4 type=color default=darkorange description The color of the fifth line drawn in a plot. variable=c5 type=color default=brown description The color of the sixth line drawn in a plot. variable=c6 type=color default=deeppink description The color of the seventh line drawn in a plot. variable=c7 type=color default=gold description The color of the eighth line drawn in a plot. variable=c8 type=color default=cyan3 description The color of the ninth line drawn in a plot. variable=c9 type=color default=yellowgreen description The color of the tenth line drawn in a plot. variable=datastyle type=list values=solid dashed dotted dot-dash default=solid description This is the line style used to plot the data. variable=fitstyle type=list values=solid dashed dotted dot-dash default=solid description This is the line style used to plot the fit. variable=partsstyle type=list values=solid dashed dotted dot-dash default=solid description This is the line style used to plot the components of the fit, i.e. the paths and the background. variable=kmin type=real default=0 units=inverse Angstroms description The default for the minimum value of a k plot at startup. This value will be overridden by the plot options saved in a project file. variable=kmax type=real default=15 units=inverse Angstroms description The default for the maximum value of a k plot at startup. This value will be overridden by the plot options saved in a project file. variable=rmin type=real default=0 units=Angstroms description The default for the minimum value of an R plot at startup. This value will be overridden by the plot options saved in a project file. variable=rmax type=real default=6 units=Angstroms description The default for the maximum value of an R plot at startup. This value will be overridden by the plot options saved in a project file. variable=qmin type=real default=0 units=inverse Angstroms description The default for the minimum value of a back-transformed k plot at startup. This value will be overridden by the plot options saved in a project file. variable=qmax type=real default=15 units=inverse Angstroms description The default for the maximum value of a back-transformed k plot at startup. This value will be overridden by the plot options saved in a project file. variable=kweight type=list values=0 1 2 3 k default=2 description This sets the default k-weighting used in plots of the data and fits in any of the plot spaces. If "k" is chosen, the k-weighting used will be determined from the k-weightings used in the fits. Because multiple k-weightings can be specified for a fit, it is useful for the plotting k-weight to be determined independently. What's more, it is handy to be able to examine different k-weights easily. The "k" option is a bit confusing, but it is handy in several situations, including plots of more than one data set. In that case, the k-weighting can be different for different data sets. The formula for determining the k-weight in the plot when "k" is chosen is this: the smallest value used in the fit will be used in the plot unless an arbitrary k-weight value is selected in which case that will be used in the plot. This value will be overridden by the plot options saved in a project file. variable=plot_win type=boolean onvalue=1 default=false description The default for whether the appropriate window function is plotted when a plot is made in any space. ## m e r i p variable=r_pl type=list values=m r i p default=m description This sets the R-space plotting mode at startup. This value will be overridden by the plot options saved in a project file. The choices are: . m magnitude of chi(R) . r real part . i imaginary part . p phase variable=q_pl type=list values=m r i p default=r description This sets the q-space plotting mode at startup. This value will be overridden by the plot options saved in a project file. The choices are: . m magnitude of chi(q) . r real part . i imaginary part . p phase variable=nindicators type=positive integer default=8 description This determines the number of possible indicators that can be set. Changing this parameter will not take effect until the next time you start Athena. variable=indicatorcolor type=color default=violetred description This is the color of the plot indicators, which are are used to indicate user-defined points in any plotting space whenever new plots are made. variable=indicatorline type=list values=solid dashed dotted dot-dash default=solid description This is the line style used for the plot indicators, which are are used to indicate user-defined points in any plotting space whenever new plots are made. ###################################################################### section=data section_description The variables set the default values for the various data processing and operational parameters. These are the parameters that are displayed when the anchor in the Data and Paths list is on the data, the fit, the background, the residual, a difference spectrum, or a prior fit. variable=fit_space type=list values=k R q default=R description The default value for for a new data set for the data space in which the fit is evaluated. The choices are to fit in original k-space, in R-space, or in Fourier-filtered k-space. The preference of the authors of Ifeffit and Artemis is to fit in R-space. variable=fit_bkg type=boolean onvalue=1 default=false description When true, this tells Artemis to flag a data set for background co-refinement by default. variable=kmin type=real default=2 units=inverse Angstroms description The default value for the lower range of the forward Fourier transform. variable=kmax type=real default=-2 units=inverse Angstroms description The default value for the upper range of the forward Fourier transform. A negative value means that kmax will be that many inverse Angstroms before the last data point. 0 means to use the value suggested by Ifeffit's chi_noise function will be used. That value attempts to ascertain where the noise in the data exceeds the signal. variable=dk type=real default=1 units=inverse Angstroms description The default width of the window sill used in the forward Fourier transform. variable=kweight type=integer default=1 minint=1 maxint=3 description The default value of k-weighting to be used in the fit. By default, only a single k-weight is used in the fit. You can choose to do multiple-k-weight fitting by selecting more than one k-weight before doing the fit. variable=rmin type=real default=1 units=Angstroms description The default value for the lower range of the backward Fourier transform. variable=rmax type=real default=3 units=Angstroms description The default value for the upper range of the backward Fourier transform. variable=dr type=real default=0.0 units=Angstroms description The default width of the window sill used in the backward Fourier transform. variable=kwindow type=list default=hanning values=hanning kaiser-bessel welch parzen sine description The default window type to use for forward Fourier transforms. variable=rwindow type=list default=hanning values=hanning kaiser-bessel welch parzen sine description The default window type to use for backward Fourier transforms. variable=cormin type=real default=0.25 description The is the default value for the smallest correlation reported at the end of a fit. Only correlations whose absolute values exceed this value will be reported. If you set this to 0 or a negative number, all correlations will be reported. If you set it to a number equal to or larger than 1, then correlations will not be reported. variable=bkg_corr type=boolean onvalue=yes offvalue=no default=false description If this variable is true, Artemis will report correlations between different background parameters after a fit. Correlations between background parameters and structural parameters are always reported, this variable only affects the reporting of background parameters with other background parameters. It is the nature of splines that adjacent parameters are highly correlated. Reporting these correlations, which are a natural consequence of the use of a spline, does not normally add useful information to the report after the fit. Thus the default is not to report them. variable=rmax_out type=real default=10 units=Angstroms description This is the default value for the maximum value in R-space arrays written by Ifeffit. Thus this sets the upper limit in R of the data that can be displayed by Artemis. If you wish to view the spectrum beyond this value, you must increase it. The largest sensible value is 31. Making this smaller than, say, 8 would probably be very foolish. variable=bkgsub_window type=boolean onvalue=1 offvalue=0 default=true description When true, this tells Artemis to weight the background by the Fourier transform window before subtracting it from the data when making background subtracted data. This might be aesthetically appealing if the background is very ill-behaved at and beyond the perifery of the fitting region. However, it is, strictly speaking, incorrect to have this true because that the spline function that then gets subtracted from the data is not quite the same as the one that was refined in the fit. The bottom line is that background corefinement changed slightly in ifeffit 1.2.8 and this parameter allows one to tweak the spline in a (possibly) useful way. ###################################################################### section=log section_description These variables determine how the log file is displayed upon completion of the fit. variable=style type=list default=raw values=raw quick column operational description This sets the default style for displaying the log file. "Raw" means to display the log file as it is stored in the project. "Quick" is a short summary containing just the fitting statistics and the guessed parameters. "Column" contains all the information from the raw log file, but organized in a condensed, columnar format. "Operational" shows all the data parameters but none of the guess, def, and set parameetrs. The presentation style can also be changed after the log file is displayed. ###################################################################### section=gds section_description These variables determine how the parameters and restraints page behaves. variable=start_hidden type=boolean onvalue=1 offvalue=0 default=false description This variable sets the initial state of the editing area on the parameters and restraints page. If true, then the editing area will initially be hidden. If false, it will initially be displayed. variable=guess_color type=color default=darkviolet restart=1 description The color of the text for a guess parameter in the list on the parameters and restraints page. variable=def_color type=color default=green4 restart=1 description The color of the text for a def parameter in the list on the parameters and restraints page. variable=set_color type=color default=black restart=1 description The color of the text for a set parameter in the list on the parameters and restraints page. variable=skip_color type=color default=grey50 restart=1 description The color of the text for a skip parameter in the list on the parameters and restraints page. variable=restrain_color type=color default=#a300a3 restart=1 description The color of the text for a restraint in the list on the parameters and restraints page. variable=after_color type=color default=skyblue4 restart=1 description The color of the text for a post-fit evaluation parameter in the list on the parameters and restraints page. variable=merge_color type=color default=red restart=1 description The color of the text for a parameter imported as part of a merged project in the list on the parameters and restraints page. variable=merge_background type=color default=white restart=1 description The background color of the text for a parameter imported as part of a merged project in the list on the parameters and restraints page. variable=highlight type=color default=darkseagreen1 restart=1 description This is color used to highlight guess, def, and set parameters which match a specified regular expression. ###################################################################### section=athena section_description These variables determine how the interface to Athena project files works. variable=parameters type=list values=project default default=project description This variable sets the default behavior for how the Fourier transform and fitting parameters are set when data is imported from an Athena project file. If this variable is set to "project" the parameters from the data group in the Athena project file will be used. Otherwise the behavior depends upon the situation. If a new data set is being imported, then the preferences will be used to determine parameter values. If a data set is being replaced, the values in use for the data set being replaced will be retained. ###################################################################### section=atoms section_description These variables determine how Atoms behaves in Artemis. variable=feff_version type=list values=6 7 8 default=6 description This variable sets which version of feff will be used by and so which type of feff.inp file should be written. The default is to write a feff.inp for Feff6 because Feff version 6L is shipped with Ifeffit. variable=template type=atp default=feff description This variable sets which Atoms template file should be used for generating input for feff. Typical answers are feff, feff7, and feff8, depending on which version of Feff you use with Artemis. The default is "feff" which makes an input file appropriate for Feff version 6L, which is shipped with Ifeffit. The list of possible values is constructed from template files found installed with Ifeffit along with those you keep in your personal template collection. variable=absorption_tables type=list values=mcmaster elam henke chantler cl default=elam description This variable tells Atoms which collection of x-ray absorption data to use for calculations which need it. The McMaster tables have been widely used in the XAS community for years, but the Elam tables are more complete. variable=elem type=list values=entry menu menu_sorted default=entry description This variable determines how element symbols are entered on the Atoms page. The choices are between an entry box (for typing in the two-letter symbol) or a menu from which the two letter symbol is chosen. The menu can either be in periodic table order or sorted into alphabetic order. (Not yet working!!) ###################################################################### section=feff section_description These variables determine how Feff behaves in Artemis. variable=feff_executable type=file default=feff6 windows=feff6l description This variable gives the name of the Feff executable. ###################################################################### section=autoparams section_description These variables determine how the automated parameter generation features in Artemis work. As individual paths and entire Feff calculations are imported, it is possible to have path parameter values inserted and to have guess and set parameters created, all automatically. Note that automated parameter generation should be seen as a broad set of hints. For first shell analysis, the automatically generated parameters might be sufficient for the fit, however for a more complex fit these parameters are unlikely to fully describe the data. Hoepfully, though, they will get you started fitting your data. variable=do_autoparams type=boolean onvalue=1 default=true description This tells Artemis whether to do automated parameter creation as information from Feff is imported. variable=data_increment type=list values=numbers letters LETTERS roman ROMAN default=numbers description This tells Artemis how to distinguish automatically generated parameter names when multiple data sets are imported into Artemis. The first set of variables will be given the names specfied by other variables in this section. The variables generated for use by subsequent data sets will have a string appended. This string will include and underscore followed by something incremented. The "something incremented" will be either a number, a letter, or a roman numeral. Thus, if the s02 variable name is "amp", the s02 variable for the second data set will be s02_2 when this variable is set to "number". The possibilities are: . number _2 _3 _4 etc . letter _a _b _c etc . LETTER _A _B _C etc . roman _ii _iii _iv etc . ROMAN _II _III _IV etc variable=s02 type=string default=amp description The default variable name to be auto-inserted into the S02 path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=s02_type type=list values=guess def set default=guess description This tells Artemis whether to define the automatically generated s02 variable as a guess or a set parameter. variable=e0 type=string default=enot description The default variable name to be auto-inserted into the e0 path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=e0_type type=list values=guess def set default=guess description This tells Artemis whether to define the automatically generated e0 variable as a guess or a set parameter. variable=delr type=string default=delr description The default variable name to be auto-inserted into the delta_R path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=delr_type type=list values=guess def set default=guess description This tells Artemis whether to define the automatically generated delta_R variable as a guess or a set parameter. variable=sigma2 type=string default=ss description The default variable name to be auto-inserted into the sigma^2 path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=sigma2_type type=list values=guess def set default=guess description This tells Artemis whether to define the automatically generated sigma^2 variable as a guess or a set parameter. variable=ei type=string default="" description The default variable name to be auto-inserted into the imaginary energy correction path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=ei_type type=list values=guess def set default=def description This tells Artemis whether to define the automatically generated imaginary energy correction variable as a guess or a set parameter. variable=third type=string default="" description The default variable name to be auto-inserted into the third cumulant path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=third_type type=list values=guess def set default=def description This tells Artemis whether to define the automatically generated third cumulant variable as a guess or a set parameter. variable=fourth type=string default="" description The default variable name to be auto-inserted into the fourth cumulant path parameter space when automated parameter creation is enabled. If this is blank, nothing will be inserted for this variable even when automated parameter creation is enabled. variable=fourth_type type=list values=guess def set default=def description This tells Artemis whether to define the automatically generated fourth cumulant variable as a guess or a set parameter. ###################################################################### section=intrp section_description These variables determine how the interpretation of the Feff calculation is performed. This is the list of concise descriptions of the paths that is displayed in the Project Assistant and on the Feff calculation page. variable=betamax type=real default=20 units=degrees description This is the angular cutoff for what Artemis considers a forward scattering path. Any scattering event within this angular range of 180 degrees will be considered forward scattering. variable=core_token type=string default=[+] description This is the symbol used to denote the central atom in the interpretation of the Feff calculation. It is intended to be something visually distinct from the rest of the atom labels so that the cenrtal atom is easily seen in the list. variable=ss type=color default=navajowhite3 restart=1 description This is the color used to highlight single scattering paths in the Feff calculation interpretation. variable=focus type=color default=slategray3 restart=1 description This is the color used to highlight focussed multiple scattering paths in the Feff calculation interpretation. variable=excluded type=color default=sienna restart=1 description This is the color used to for the text of excluded paths in the the Feff calculation interpretation. variable=absent type=color default=grey50 restart=1 description This is the color used to for the text of paths in the the Feff calculation interpretation that have not been imported into the project. variable=font type=font default=Courier 10 bold variable_width=no restart=1 description This is the font used for imported paths in the Feff calculation interpretation. variable=unimported type=font default=Courier 10 italic variable_width=no restart=1 description This is the font used for the text of paths in the the Feff calculation interpretation whose files do not exist in the project. ###################################################################### section=paths section_description These variables determine how path information is presented in Artemis. variable=extpp type=boolean onvalue=1 default=false description When this variable is true, Artemis will display the extended path parameters on the Paths page. The extended path parameters are dphase, k_array, amp_array, and phase_array. You can also toggle this variable using a checkbutton in the Paths menu. variable=firstn type=positive integer default=10 description When importing paths from a Feff calculation by specifying the feff.inp file, you have a choice of importing just the first path, all paths, or the first several paths. This variable determines how many paths are imported in the last case. variable=label type=string default=Path %i: [%p] description This is the template that will be used for the labels of the paths in the Data and Paths List. The following is a table of tokens that will be replaced with data from the path. . %i path index . %I index, padded to 4 chars . %p path geometry . %r R effective . %n number of legs . %a amplitude estimate . %d path degeneracy . %s special path . . The %s token will be replaced by "SS" if the path is a single scattering paths and by "col." if the path is collinear or nearly collinear as determined by the intrp->betamax parameter. If the path is neither single scattering nor collinear, then %s is replaced by an empty string. ###################################################################### section=warnings section_description Artemis can do some sanity checks on the evaluations of the math expressions defining the path parameters for each path and other parameters of the fit. Some warnings will be issued before the fit starts, others will be flagged upon completion of the fit. The parameters in this section define how these various sanity checks work. variable=reff_margin type=real default=1.1 description Artemis will flag a warning if the Reff of a path is much larger than the Rmax of the data set. The default value states that Reff can be 10% larger than Rmax before a warning is issued. Setting this to a number smaller than 1 is probably a bad idea. Setting it to a number much larger than 1 has the effect of turning off this sanity check. A number equal to or smaller than 0 will be reset to 1. variable=s02_max type=real default=0 description This is the maximum sane value for S02. If S02 for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=s02_neg type=boolean onvalue=1 default=true description If this variable is true and S02 evaluates to a negative number, a warning will be issued. variable=e0_max type=real default=10 units=eV description This is the maximum sane value for the absolute value of e0. If the absolute value of e0 for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=dr_max type=real default=0.5 units=Angstroms description This is the maximum sane value for the absolute value of delta_R. If the absolute value of delta_R for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=ss2_max type=real default=0 units=Angstrom^2 description This is the maximum sane value for sigma^2. If sigma^2 for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=ss2_neg type=boolean onvalue=1 default=true description If this variable is true and sigma^2 evaluates to a negative number, a warning will be issued. variable=3rd_max type=real default=0 units=Angstrom^3 description This is the maximum sane value for the absolute value of the third cumulant. If the absolute value of the third cumulant for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=4th_max type=real default=0 units=Angstrom^4 description This is the maximum sane value for the absolute value of the fourth cumulant. If the absolute value of the fourth cumulant for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=ei_max type=real default=0 units=eV description This is the maximum sane value for the absolute value of the imaginary energy correction (Ei). If the absolute value of the imaginary energy correction for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. variable=dphase_max type=real default=0 description This is the maximum sane value for the absolute value of the dphase parameter. If the absolute value of dphase for a path evaluates to larger than this number, a warning will be issued. If it is zero, then no check will be made on the maximum size of this parameter. ###################################################################### section=logview section_description These variables determine the behavior of the log viewing utility. variable=prefer type=list values=rfactor chinu default=rfactor restart=1 description This is the default for what is plotted when a report is generated on the statistical parameters from fits in the fit history. variable=eins_temp_max type=real default=1500 units=Kelvin description This is the maximum for a temperature value. If the log viewer is asked to fit an Einstein temparature to data, it performs a number of checks. Among these is a check to see that all the data points used in the fit have reasonable values for temperature. If any values are larger than this number or less than 0, then the log viewer will not attempt to fit and Einstein temperature. The temperatures are determined by harvesting numbers from the names of the log files. variable=eins_sigma_max type=real default=0.03 units=Angstrom^2 description This is the maximum for a sigma^2 value. If the log viewer is asked to fit an Einstein temparature to data, it performs a number of checks. Among these is a check to see that all the data points used in the fit have reasonable values for sigma^2. If any values are larger than this number, then the log viewer will not attempt to fit and Einstein temperature. ###################################################################### section=histogram section_description These variables effect the behavior of the histogram tool in Artemis. This is an undocumented, experimental feature of Artemis. variable=use type=boolean onvalue=1 default=false description When this is true, the histogram option will be displayed in the right click menu of lines in the Feff interpretation variable=position_column type=positive integer default=2 minint=1 description This is the column number of the column in your histogram file which contains the radial position of the bin. variable=height_column type=positive integer default=3 minint=1 description This is the column number of the column in your histogram file which contains the height of the bin. variable=template type=string default=%i: %p (%r) description This is the template that will be used for the labels of the histogram bins in the path list. You can use the following tokens: . %i index of the bin . %r radial position of the bin . %n height of the bin . %p feffNNNN.dat used w/ this bin ###################################################################### section=colors section_description These variables determine the color palette used by Artemis. All of the default values are named colors from X11's rgb.txt file. You can use X11 named colors, any other named colors that your system recognizes, or hexadecimal triplets (i.e. "#0000FF" for blue and so on). variable=check type=color default=red4 windows=red2 restart=1 description This is the color of various buttons and checkbuttons. variable=foreground type=color default=black restart=1 description This is the color of text. variable=background type=color default=antiquewhite3 restart=1 description This is the background color for almost all parts of Artemis. variable=background2 type=color default=bisque3 restart=1 description This is the alternate background color. variable=inactivebackground type=color default=antiquewhite3 restart=1 description This is the background color for inactive notebook tabs. variable=activebackground type=color default=antiquewhite2 restart=1 description This is the background color used when the mouse passes over active widgets. variable=activebackground2 type=color default=bisque2 restart=1 description This is the alternate active background color. variable=disabledforeground type=color default=grey50 restart=1 description This is the text color for disabled widgets. variable=highlightcolor type=color default=blue2 restart=1 description This is the color used for parameter labels and other highlighted text. variable=activehighlightcolor type=color default=blue3 restart=1 description This is the color used for active, highlighted text. variable=mbutton type=color default=darkviolet restart=1 description This is the color of active text when the mouse passes over. variable=button type=color default=red4 restart=1 description This is the color used for various buttons. variable=activebutton type=color default=brown3 restart=1 description This is the active button color. variable=fitbutton type=color default=green4 restart=1 description This is the color used for the fit button. variable=activefitbutton type=color default=green3 restart=1 description This is the active fit button color, i.e. the color when the mouse passes over. variable=current type=color default=orange2 restart=1 description This is color used to highlight the items selected for plotting in the Data and Paths list list. It is also used as the background color in the generic string entry dialog. variable=selected type=color default=lightgoldenrod1 restart=1 description This is color used for selected items in list structures on various pages, including the Feff interpretation, the GDS page, and the Athena project import page. variable=exclude type=color default=sienna restart=1 description This is color used to indicate which items in the Data and Paths list will not be included in the fit. variable=hidden type=color default=darkviolet restart=1 description This is color used to indicate a Fit branch which has hidden members. variable=warning_bg type=color default=red description This is the background color of warning messages that Artemis REALLY wants you to pay attention to. variable=warning_fg type=color default=white description This is the foreground color of warning messages that Artemis REALLY wants you to pay attention to. ###################################################################### section=fonts section_description These are the fonts used by Artemis. There is currently no way of modifying these within the preferences dialog. You will have to edit the artemisrc file directly. variable=small type=font default=Helvetica 10 normal windows=Helvetica 8 normal variable_width=yes restart=1 description This is the normal-weight, small-sized font. variable=smbold type=font default=Helvetica 10 bold windows=Helvetica 8 bold variable_width=yes restart=1 description This is the boldface, small-sized font. variable=med type=font default=Helvetica 12 normal windows=Helvetica 8 normal variable_width=yes restart=1 description This is the normal-weight, normal-sized font. variable=bold type=font default=Helvetica 12 bold windows=Helvetica 8 bold variable_width=yes restart=1 description This is the boldface, normal-sized font. variable=bignbold type=font default=Helvetica 14 bold windows=Helvetica 12 bold variable_width=yes restart=1 description This is the boldface, large-sized font. variable=large type=font default=Helvetica 14 normal windows=Helvetica 12 normal variable_width=yes restart=1 description This is the normal-weight, large-sized font. variable=fixedsm type=font default=Courier 10 variable_width=no restart=1 description This is the small-sized, fixed-width font. It is used to display the feff input file. variable=fixed type=font default=Courier 12 windows=Courier 10 variable_width=no restart=1 description This is the normal-sized, fixed-width. It is used to display the feff interpretation, the header on the path page, and the lists on the atoms and GDS pages. variable=fixedit type=font default=Courier 12 italic windows=Courier 10 italic variable_width=no restart=1 description This is the normal-sized, fixed-width, italic font used in the Feff calculation interpretation to indicate lines of text that do not correspond to actual paths. variable=fixedbold type=font default=Courier 12 bold windows=Courier 10 bold variable_width=no restart=1 description This is the bold-weight, fixed-width, italic font. variable=noplot type=font default=Helvetica 10 bold italic windows=Helvetica 8 bold italic variable_width=no restart=1 description This is the normal-sized, italic font used in the Data and Paths list to indicate an entry that cannot be plotted. end ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis/artemis.hints����������������������������������������������0000644�0001750�0001750�00000013373�10356312626�021722� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������###################################################################### ## Artemis hints file ## ## Artemis is copyright (c) 2001-2006 Bruce Ravel ## bravel@anl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Artemis can always be found at ## http://cars9.uchicago.edu/~ravel/software/exafs/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ## ## Each hint occupies one line. Lines with only whitespace or which ## start with a hash (#) are ignored. Hints can be up to 87 columns ## long. ##-------------------------------------------------------------- 87th column is here -| # [English] Control-h displays a random hint. Control-q quits Artemis. Control-d is the equivalent of the "Done" button in pop-up dialogs. Left click on data or path parameter labels for a brief, helpful description. Right click on a path parameter label for a menu of parameter functions. Right click on a word in a path parameter math expression to set it as a variable. Right click on the path list to change the display without changing the path selection. Right click on the Guess,Def,Set list for a menu of functions. The GDS right click menu can operate on the extended selection. Right click on the Atoms list for a menu of functions. The Atoms right click menu can operate on the extended selection. Right click on the Feff interpretation list for a menu of path-related functions. The Feff interpretation right click menu can operate on the extended selection. This space is also used to display progress messages during analysis. Use Control-n to change the name of any itemn in the Data and Paths List. The "Fit" item in the Data & Paths list contains the result of a fit or a summation. Use the Sum menu to make summations of some or all paths used in a fit. The "Residual" in the Data & Paths list contains the difference between data and fit. The Data & Paths list uses extended selection: try C-click, S-click, and click-drag. Click a blue X to pluck a parameter value from the plot with the mouse. The "Traces" tab provides tools for stacking and inverting plots. The "Indic" tab is used to set indicators -- vertical lines drawn on every plot. All selected items in the Data & Paths list are plotted when a plot button is pressed. You can plot individual paths even before running a fit or making a summation. The keyboard shortcuts for plotting are C-p k, C-p r, and C-p q. Back-transformed k-space is called "q-space" in Artemis. Fits can be performed in k-, R-, or q-space (but we like R-space the best!). Residuals are calculated in the fitting space and may be forward Fourier transformed. A guess parameter is varied to find the best fit to the data. A def parameter's math expression is stored and updated throughout a fit. A set parameter is a math expression which is evaluated at the time of definition. An after parameter is not used in the fit, but is evaluated upon completion of the fit. A restraint is a math expression used as a penalty applied to the fitting criterion. The background refinement is just like the Autobk algorithm. Rmin is the Rbkg parameter. By fitting a background, you can measure correlations between bkg and fit parameters. Phase corrected Fourier transforms are computed using the total phase shift from some path. Phase corrected Fourier transforms are used only for plotting, not for fitting. #Epsilon, the user-specified uncertainty, can be used to weight data sets. Correlations among parameters above the specified maximum are reported after the fit. The path parameters dphase, k_, amp_, and phase_array are the "extended" parameters. The path parameter N is set by default with the degeneracy from the feffNNNN.dat file. The path parameter N can be any positive integer or real, but not a variable. The path parameter S02 is for parameterizing amplitude terms other than degeneracy. The k_, amp_, and phase_array path parameters take array arguments. Use with care!! The Ifeffit reference is J. Synchrotron Radiat. 8 (2001) p. 322. The Artemis reference is J. Synchrotron Radiat. (2005), 12:4, pp. 537-541. Ifeffit's homepage is http://cars.uchicago.edu/ifeffit/ Artemis's homepage is http://feff.phys.washington.edu/~ravel/software/exafs/ The journal in the Edit menu will be saved in the project file. Report bugs to bravel@anl.gov. ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis/artemis.ico������������������������������������������������0000644�0001750�0001750�00000007276�11041174317�021347� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������00����¨�����(���0���`�����������������������������8B�&?H�$AI�,FM�2FK�2IO�3KQ�5PW�5QX�:T[�BY_�=Ya�D]c�H]c�F`g�Jaf�Fak�Kdk�Pei�Gep�Jfp�Rin�Nis�Ljx�Tks�Ynt�Toz�Vpw�\rv�Vq|�\t{�Wu�bv{�bx{�\w�]yƒ�k||�d|‚�j„�f€†�bŒ�s‚ƒ�l‚†�eŒ�d‚�l„Š�z…„�r†‹�ˆ‡�nˆ�uŠ�|Š‹�nŠ“�tŒ’�‚Œ�zŽ’�x™�v‘–�{‘•�v’œ�„“”�|”›�‚–›�Œ—•�w–¡�|–¢�€–¡�}˜Ÿ�”™–�„šž�|š¤�Œ›œ�‘›�ƒœ¤�š™�}©�‹ž¢�‚ž¨�’ Ÿ�… §�Œ¡¥�ž£ž�…¢ª�~¢®�’£¤�Š¤«�¤°�›¥¤�’¥ª�¡¦£�„¥±�‹¦±�ž¨¦�‹¨¯�•©¬�†©³�¤ª¦�««�Œ«²�¬¬¦�’¬³�°®¦�­®©�£®­�š®²�”®¹�¥°¯�«±­�’±·�œ±µ�•²¹�³³¬�£³³�ª´³�œ´¼�¶µ±�¹¶®�¤µ»�»¶±�®¸·�½¹¯�¾¹²�Àº¯�¤¹½�´º¶�ªº¼�¼´�¤¼Â�«½Á�ľ¸�ÆÀ¶�´¿Â�¶Á¿�ÆÁº�ʶ�§ÁÇ�¾Â½�ËÄ»�ªÄÈ�´ÄÅ�»ÅÄ�ÃÅÂ�Îȼ�ÍÇÀ�ÑȽ�·ÈÆ�ÐÇÁ�ºÈÇ�ÄÉÅ�´ÉÌ�»ÊË�ÔËÃ�ÃÌË�ÊÍÊ�ÚÎÄ�½ÎÑ�ØÏÈ�ÖÐÇ�ÃÏÑ�ÝÑÆ�ÃÑÏ�ÌÒÍ�ÔÓÌ�ÂÓÕ�ÞÔÉ�ÍÔÓ�áÖÉ�ÒÖÓ�ãÙÌ�ÔÙÔ�ÍÙ×�ÛÚÏ�ÎÚÚ�ÚÛÕ�ÕÜÚ�ÚÞÚ�åßÕ�ÝáÝ�äãÜ�ßåä�ææà�éçÝ�çèÞ�ëéÝ�åèæ�ñëÝ�ëëâ�ëíé�óñé�úôå�û÷è�þúë�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������¨Žj1.$!!$QH<<:T^P:9]]bb^b]]OOE'%!'999:2**5''Žj\a?$)?N„PPE<EPOPP2*F]b^b]ROO1'11*999:2*19!:e„Qj„\j„„„l^E:::EP^^P1'1R]UUR<129999C:::2*%:93e„c.H?„¡ªl^„„m^G::E^b]]R1):P=212:CKF9CC:::*17Gˆˆˆ?0H6ˆ²·„'<p{„{m]FEUb]]]C'%*9:CSSC:E:33:$*:Dxzx`:NN6«½«±^*NTP\pmUC9CCCCO:'9C=FS]S99:<9:72C\‚ztxNNWH?¹½·¡©^2NP::T^]C999C51911COOS@C:C:9::<`‚‚x‚x:a\<`½·¶©ˆ“„GGPECEGOCCCKOC22COROF9:9:::2:e†ˆxxxxHHj3ˆ¿º¡±©„–Šm^RPEKC9'4]^C2KRO]C@99:311Nt‚x‚xzzxqa\<«¾º±˜¡›‘„„„‡„S''*9CbllO]POFC@9573?k†‚x‚xx‚zzpaaE«¾µ²©›‘‘„rr„lR]]]FKOOPCFEC@9?„ˆ‚‚‚‚‚x‚‚xzthETT§½µ¢¡––ŠŠ‡lllb]RPSFCORCCPOC1G‚†‚‚‚‚z‚‚xxxxˆl^PX§½²¡Œ„‡r„nll]]SOOCFS]RCPE:2<†Ž‚‚‚‚‚‚zzzxzzx„uhm±¹±¡ „„„rrnlbb]OUCSSPKEE=:)„ŽQQŽ‚†‚‚‚‚‚‚‚zxz–‘{r±¼±©¡‹„rrnllbSSPCSOCSECC:2e‚$ )‚eeeˆˆexzˆtxˆ‘–‘‡ª»±±£–‡lllbSOUKSPO:CC::/Yˆ $$!?‚xxzx«¨«¤¤»³±ª›•‡nlnbRRIKO__C=92926  3Qtˆˆxˆˆ¨¨¤¨Ÿ²»±¥›•‡‡rnn[OMRRVK=:2152 !%Y†‚xxxtt¨¨¨¨¦¦²¶ª›•‡rnnbOZZSSFC9115/   .ot`‚xxxxtx¨¨¨¨¦¦¦«£›•‡‡rrn[_]_bRK=55553#%!3Q.ˆ†ˆxˆxx¨¨¨¨¦¨¨¡•‡‡„nnl{˜db]F=:855: ##+(!DJezˆxx¨¨¨¨¨¦¦ŸŸŒ‡{r„”š´›XBC=55722,-Dˆˆt¨¨¨¨¦¦Ÿ¦ŸŸŸŸ’°¬€hI::88772Gf2(1GHJtot¨¨¨¨¨¦¦ŸŸŸŸŸŸ—­¯ŒwdI==8557 �?…Ž‰`>WNQ„‚‚zˆˆx¨¨¨¦¦¦¦¨Ÿ¦¤Ÿ¤Œ¢§pXG>E=:577 c†‚†Ž‰~~xyyyyx¨¨¦¨¦¦¦¦¦¦Ÿ¤“©wX>--277777 ?Ž‚†~~~~~~yyyx¨¨¨¨¦¦¦¦¦Ÿ¦¤¡¯§g<2-&-*2272 3‚…~~~~~~yyxv¨¨¨¦¦¨ŸŸŸ¤¤„¡¼°X2-----/27-!!v‰~~zy~yyx|¨¨¦¦¦¦¨¨ŸŸˆm¹¼¯X>----///2% A#`‰†~†~~~~yyyy¨¦¦¦¦¦¦ŸŸŸ¤Ÿ¢„¡½´§}X=82/////--#:v‚~~~~~~~zyyyv¦¦¦¦¦¦ŸŸŸ¦¦Ž„µ±©ƒui[E882222 " eŽ~†~~~~~~yyyv¦¦¦¦¦ŸŸŸ¦¦„„²±ƒgXXUI><2222   6‰~~~~~~~~zyyyv¦¦¦¦¦ŸŸŸššššvž¸œ”77B[IBB8>6&&( z~~~~~~vyyyy¦¦¦¦ŸŸŸŸššššƒ™±§¢hBLhULB8&8&&" "D~~~~~v~v~vv¦¦š¦¦ŸŸŸššš—ƒ™ƒ\&Mi[LLB68<&&&’~~~~~~vvvv¦š¦š¦šŸŸššš—™ƒu%#BiiLMBB8& &&"" 6~~~~zzz~vvv¦ŸŸ¦¦šŸšššš’uƒBMdiid[IB8&""v’~~~~zvzvv~v¦¦ŸŸšŸŸššššš®ƒžR;Mdimd[MM(B8&&%D~~~~vzzvv¤¤ŸŸŸšŸššš’šž›®§[88X[U[BB((&&8(((~~~~~vzzvvxŸ¤ššŸššššššš™už®u87ML>88&&&&%(&Ls…~~~~vzvvvŸŸššššššœ——’ƒu§žƒ[BXBMBBB&&%"f’~~v~vvvvvŸŸššššš———œ’—’ƒƒ¥›ƒui[B8&MB(&%f’~~~vvvvvvŸšššššš——————’¤›ƒƒ[ihB&"(A[B(f’~~v~~~vvvššššš—šš—————’’ž[ƒ[LXLB(B8AB8&’~~vvvvvvvššššš—š——————’œ³uuƒ[B88BBMB(8ƒ’‰~~vv~vvvv—š———š——————’’™’™iuui[[[(vƒv’~~vvvvvvvš————————’—’’—’’’uƒƒBBu’’vvvvƒvvss———————’’—’’’’’’’’’’vvvvvsvs����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/�������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�016664� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/truncate.prj�������������������������������������������������0000644�0001750�0001750�00000023112�10103452650�021174� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.012 # This file created at 18:44:12 on 31 January, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'euti_015'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','6980.651','bkg_eshift',0,'bkg_fixstep',0,'bkg_int','6.41540388620269','bkg_kw',1,'bkg_nc0','123.638713373448','bkg_nc1','-0.0326664310670641','bkg_nc2','2.18283671047736e-06','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','769.7','bkg_pre1','-164.249','bkg_pre2',-30,'bkg_rbkg','1.6','bkg_slope','-0.000776379308097165','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','15.113','bkg_spl2e','870.215','bkg_stan','None','bkg_step','0.9785','bkg_win','kaiser-bessel','bkg_z','H','deg_tol',0,'denominator','','detectors',[],'en_str','euti_015.energy','etruncate','7850.356','fft_dk',2,'fft_edge','K','fft_kmax',12,'fft_kmin',3,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_qsp',0,'is_raw',1,'is_rec',0,'is_rsp',0,'is_xmu',1,'label','euti_015','line',-1,'mu_str','(euti_015.xmu)','not_data',0,'numerator','(euti_015.xmu)','original_label','euti_015','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',['TR : EU EDGE EUTIO3 14.9K','NSLS filename: euti.015','NSLS/X11 EDC-5.02 26-Apr-95 01:14:11 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. 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[record] # create object and set arrays in ifeffit @journal = ('Truncating data','===============','','These data are the Eu L3 of EuTiO3 taken in transmission on a ','powder sample at about 15K. If you plot in energy, you will see an','obvious problem -- the Eu L2 edge shows up about 640 volts above the ','L3 edge. It\'s a shame, really, because these are excellent data','whose oscillations continue right up to the L2 edge.','','If you plot in energy with the background function you will see the','problem. Athena has no way of knowing that the data contained a ','second edge. By default, it selects the end of the data range as the','range over which to fit the spline. Consequently, the background','function does a weird jog through the L2 edge. The effect of this','on the background is even more profound in k- or R-space. This','background renders the data unusable.','','There are two options here -- adjust the parameters or truncate the ','data.','','Perhaps the simpler solution is just to reset the upper end of the','spline range. Enter 616 volts as the upper edge of the spline range.','Alternately, press the blue pluck button to the right of the entry','box for the upper edge of the range and choose a point below the L2','edge from the plot. Now replot the data in energy, k, and R to see ','the possitive effect of limiting the spline range in this way.','','You can simply remove data points from the group by selecting','Truncate from the Data menu. This displays the truncation dialog ','and plots the data along with a vertical line indicating the energy','beyond which all data points will be dropped from the data group. ','You can adjust the location of this line, then press the button','that says "Tuncate data". The data will be redisplayed without those','points. This irreversibly removes data from the data group, although','it does not alter the original data file.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '','k_marked' => 1,'e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '','emin' => '-200','r_win' => '','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '','q_win' => '','e_norm' => '','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '','r_pha' => '','bg' => 'white','emax' => '1000','q_env' => '','grid' => 'grey82','q_im' => '','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/rbkg.prj�����������������������������������������������������0000644�0001750�0001750�00000271520�10103452650�020304� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.013 # This file created at 09:47:28 on 4 February, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'rbkg_1_3'; @args = 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(fe_060.it))','not_data',0,'numerator','(fe_060.i0)','original_label','fe_060','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',['XDAC V1.2 Datafile V1','"fe.060" created on 10/3/02 at 10:20:36 PM on X-11A','Ring energy= 2.58 GeV','E0= 7112.00','NUM_REGIONS= 3','SRB= -200 -20 20 22k','SRSS= 5 0.5 0.05k','SPP= 2 2 2','Settling time= 0.50','Offsets= 9925.80 9914.40','Gains= 7.00 7.00','Iron foil']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'rbkg_1_0'; @args = 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V1.2 Datafile V1','"fe.060" created on 10/3/02 at 10:20:36 PM on X-11A','Ring energy= 2.58 GeV','E0= 7112.00','NUM_REGIONS= 3','SRB= -200 -20 20 22k','SRSS= 5 0.5 0.05k','SPP= 2 2 2','Settling time= 0.50','Offsets= 9925.80 9914.40','Gains= 7.00 7.00','Iron foil']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'rbkg_0_5'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','7105.50673','bkg_eshift',0,'bkg_fixstep',0,'bkg_int','3.43600981969453','bkg_kw',1,'bkg_nc0','34.6938109600716','bkg_nc1','-0.00723409071620929','bkg_nc2','3.86267205618278e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','1757.44','bkg_pre1','-183.50073','bkg_pre2',-30,'bkg_rbkg','0.5','bkg_slope','-0.000490982149929548','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','22.080','bkg_spl2e','1857.44','bkg_stan','None','bkg_step','2.8465','bkg_win','kaiser-bessel','bkg_z','H','deg_tol',0,'denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',20,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Rbkg=0.5','line',1,'mu_str','','not_data',0,'numerator','','original_label','fe_060?2','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',['XDAC V1.2 Datafile V1','"fe.060" created on 10/3/02 at 10:20:36 PM on X-11A','Ring energy= 2.58 GeV','E0= 7112.00','NUM_REGIONS= 3','SRB= -200 -20 20 22k','SRSS= 5 0.5 0.05k','SPP= 2 2 2','Settling time= 0.50','Offsets= 9925.80 9914.40','Gains= 7.00 7.00','Iron foil']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'rbkg_0_1'; @args = 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V1.2 Datafile V1','"fe.060" created on 10/3/02 at 10:20:36 PM on X-11A','Ring energy= 2.58 GeV','E0= 7112.00','NUM_REGIONS= 3','SRB= -200 -20 20 22k','SRSS= 5 0.5 0.05k','SPP= 2 2 2','Settling time= 0.50','Offsets= 9925.80 9914.40','Gains= 7.00 7.00','Iron foil']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'rbkg_2_0'; @args = 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V1.2 Datafile V1','"fe.060" created on 10/3/02 at 10:20:36 PM on X-11A','Ring energy= 2.58 GeV','E0= 7112.00','NUM_REGIONS= 3','SRB= -200 -20 20 22k','SRSS= 5 0.5 0.05k','SPP= 2 2 2','Settling time= 0.50','Offsets= 9925.80 9914.40','Gains= 7.00 7.00','Iron foil']); @x = 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[record] # create object and set arrays in ifeffit @journal = ('Effect of Rbkg on the background removal','========================================','','The data in this demo are all the same scan of an iron foil in','transmission collected at 60K. The five data groups are copies of','these data with all parameters except Rbkg kept the same. The purpose','of this demo is explain the purpose of the Rbkg parameter in the','Autobk algorithm and its effect on the data.','','The Autobk algorithm works by specifying a cutoff in Fourier space ','(i.e. R-space) between Fourier components associated with the ','background and Fourier components associated with the data. The ','spline, then is chosen by optimizing the Fourier components below','Rbkg. In the absence of a background removal standard, this ','optimization is essentially a minimization of the components below','Rbkg.','','In pure iron, the nearest neighbor distance is about 2.49 angstroms.','Thus we expect that the first shell peak in R-space will be centered','somewhere near 2.1 angstroms. We expect the width of that peak ','to be such that its tail might extend as low as about 1.5 angstroms.','Thus a sensible Fourier cutoff is probably something like Rbkg=1.5.','That would tell the Autobk algorithm that any Fourier components ','below 1.5 are associated with the background and should be removed','when the spline is subtracted from the data.','','The first data group in this demo project has Rbkg set to 1.3 -- a','reasonable value. Select the first group and plot it in energy,','k, R by pressing those red plot buttons. Looks good, eh?','','The next three data groups have their values of Rbkg set to ','successively lower values. Mark each of the groups by pressing the','little checkbutton next to its name in the group list then press the','purple R button to plot all four groups in R space. Notice that the ','low-R region looks progressively worse. The group with Rbkg=0.1 has ','an enormous peak near R=0. ','','So what\'s going on? Well, as Rbkg is set to smaller values, fewer','Fourier components are associated with the background. This means ','that the spline is allowed fewer and fewer knots and thus has less','and less freedom to oscillate. Try plotting mu and the background','for the group with Rbkg=0.1. Now compare that to the background','for the group with Rbkg=1.3. See how the freedom of the 0.1 ','background to follow the data is severely curtailed. That is','because the spline is allowed very few knots. Indeed, it only has','enough knots to remove Fourier component below R=0.1 from the data.','Consequently, there is are significant Fourier components left in the','data above that value, including that big peak centered at 0.27 in ','R-space.','','So what\'s a good value of Rbkg to choose? Well, there is a tradeoff ','between removing enough Fourier components at low R and not damaging','the data. The final data group is the same iron data but with Rbkg','set to 2.0, an obviously wrong value because it is in the middle of ','the first shell peak. By choosing this value, the spline is able to ','remove Fourier components that are almost certainly associated with ','the data. That\'s bad! Try overplotting the 2.0 group with the 1.3 ','group by marking only those two and pressing the purple R button.','','In conclusion, you want to choose a value of Rbkg that does a good ','job of fitting the spline but which does not obviously damage the ','data by allowing the spline to have Fourier components belonging to ','the data. What that value is will vary from material to material ','depending on the local environment around the absorber and the ','distances to the near neighbors.','','','','* * * How is the number of spline knots determined?','','The background spline uses the Nyquist criterion to determine the ','appropriate number of spline knots, thus',' ',' N_knots = 2 delta_k Rbkg / pi + 1','','where delta_k is the spline range in k. The last item in the Data ','menu will print the result of this calculation to the echo area. ','Try it for each group in this demo project.','','Spline knots are always distributed evenly in k-space. This is ','necessary to assure that the spline only has Fourier components below','Rbkg. If spline knots were not evenly distributed in k-space, then','the spline would regions that contain Fourier components above Rbkg','and so would damage the data. It is for this reason that you, the ','user are not allowed to choose the spline knot locations. The ','freedom to choose spline knot locations is the undesirable and ','dangerous feature of many other background removal programs.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '','k_marked' => 1,'e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '','emin' => '-200','r_win' => '','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '','q_win' => '','e_norm' => '','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '','r_pha' => '','bg' => 'white','emax' => '2000','q_env' => '','grid' => 'grey82','q_im' => '','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '23','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/calibrate.prj������������������������������������������������0000644�0001750�0001750�00000052632�10103452650�021306� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.012 # This file created at 14:33:36 on 3 February, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'fe_060'; @args = 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[record] # create object and set arrays in ifeffit @journal = ('Energy calibration','==================','','These data are the Fe K edge from an iron foil measured in ','transmission at about 60K. I purposefully miscalibrated the mono','when I measured the data so I could use these data in this demo.','','The edge energy for Fe is 7112. Athena reports that the edge is at','7105.5. Ifeffit determines the edge energy by searching for a peak ','in the derivative spectrum. If you plot the derivative spectrum by ','clicking on the word derivative in the Plotting options, you will see','that 7105.5 is, indeed, the first peak in the derivative spectrum.','Thus we need to calibrate these data. In Athena, calibration is ','handled by applying an energy shift to the data *and* by selecting ','the correct energy. Thus, you need to correctly set both the ','parameter labeled "E0" and the one labeled "E0 shift". Fortunately,','Athena provides an interactive way of doing this.','','Select "Calibrate energies" from the Group menu. This will pop up a ','dialog for automating the caibration and plot the derivative of the','data along with an orange circle marking what Athena considers to be ','the edge energy. Below that, Athena displays the tabulated value','for the edge energy of your absorbing atom. (Athena is pretty good','at guessing which absorber you have, although it is not guaranteed','to guess correctly. Do change that value if Athena gets it wrong!)','','Once you have selected the point that you choose for the edge energy','and you have verified the energy to which you want to calibrate, ','press the "Calibrate" button. This will set the E0 parameter to the ','indicated value *and* apply an e0 shift to the data so that that','value is indeed the selected point. Now press the "Done" button','and look at the values for "EO" and "EO shift" on the main screen.','They should be 7112 and 6.5 respectively.','','This explains something important about how Athena treats the energy ','axis. The E0 shift is applied to the energy axis of your data ','*before* any analysis is done. As a case in point, the E0 value,','7112, is chosen from the energy axis *after* the E0 shift is applied.','This is what I meant above when I wrote that calibration involves','setting the E0 shift and the E0 parameters.','','Note that it was not sufficient to just set E0 to 7112. In fact, try','this: set the E0 shift to 0 and the E0 to 7112 and plot the ','derivative spectrum. You will see that the orange marker indicating ','the chosen edge energy is almost at the second peak in the spectrum.','Without first applying the 6.5 volt E0 shift, 7112 is not the ','correct edge energy. ','','As a final note, I want to discuss the bottom two functions found','in the Group menu -- "Reset E0" and "Set E0 to atomic value". ','Choosing the "Reset E0" option just asks Ifeffit to examine the data','and find the peak in the first derivative. The other option consults','a tablatation of atomic E0 values. Both of those options are used to ','set the E0 parameter but neither does anything with the E0 shift','parameter, thus neither is sufficient to calibrate your data. To','calirate, you really need to use the calibration dialog.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '0','k_marked' => '1','e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-50','r_win' => '0','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '0','q_win' => '0','e_norm' => '0','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '0','r_pha' => '0','bg' => 'white','emax' => '200','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/linearcombo.prj����������������������������������������������0000644�0001750�0001750�00000210337�10164624213�021653� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.035 # This file created at 09:53:49 on 29 December, 2004 # using linux, perl 5.008005, Tk 800.024, and Ifeffit 1.2.6a $old_group = 'dehw'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'hkgs'; @args = 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in e space of:','** /home/bruce/Data/Work/2004.09.x15b/x11b/Pt/ptsnox.002 (ptsx_002)','** /home/bruce/Data/Work/2004.09.x15b/x11b/Pt/ptsnox.003 (ptsx_003)'],'project_marked','1'); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'azxs'; @args = 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[record] # create object and set arrays in ifeffit @journal = ('This project file deomnastrates how to use the linear combination fitting dialog in Athena. The data contained in this file are various measurements at the platinum edge:',' Pt A platinum foil',' PtSnOX A platinum tin oxide standard',' Pt catalyst A carbon-supported catalyst material','','The catalyst material appears to be a combination of metallic platinum and platinum tin oxide. We can fit a linear combination of the standards measurements to fit the unknown data.','','To start the linear combination dialog, select "Linear combination" from the analysis menu. This will display the lkinear combination dialog in the main window. ','','The "unknown" data group is the one to which a linear combination of other spectra will be fit. The unknown is always Athena\'s current group, i.e. the one highlighted in orange in the Groups list. To begin the linear combination analysis of the catalyst metrial, click on its entry in Group list. ','','The linear combination dialog is divided into 3 sections. At the top are various controls determining how the fit is done and the result is plotted. In the middle is a table specifying the details of the components used in the fit. At the bottom are various buttons.','','You may fit a linear combination of up to 4 standards to the unknown. (The maximum number of standards can be set in the preferences dialog.)','','Using the option menus in the middle part of the dialog, select the two standard material. In the first row, select "Pt" and in the second row select "PtSnOX". Note that, as an initial guess, Athena equally wieghts the standards. Those weights will be the variables in the fit.','','Now click the "Fit" button. The unknown data and the linear combination will be plotted and the results for the weights will be displayed in the table. The fit should be pretty good and you should find that the sample is about 45% metallic platinum.','','You should play around with all of the options described below.','','Fitting options','===============','','1. You can add a linear term to the fit. This is just a line added to the fit after the edge energy to accommodate any discrepancies in normalization among the data and standards.','','2. You can force all weights to be non-negative. This tells Athena to use the absolute values of the variables rather than the variables directly in the fit.','','3. You can remove the constraint that the weights sum to 1. With that constraint in place, the fit includes one less variable that the number of standards. Without the constraint, each standard has an independently floating variable. Since normalized data is used, the variables should sum to close to 1 in any case.','','4. You can float an e0 parameter for one or more components. You really should take care to align your data before starting this analysis, but allowing small e0 shifts can accommodate any lingering uncertainty in alignment. Allowing e0s to float will probably change the weights from the fit. Hopefully this difference will be within the uncertainties. ','','5. You can change the range over which the fit is performed. This range is set by the entry boxes at the top of thepage and is shown by the vertical lines in the plot shown after the fit. Note that the plotting range is handled in the normal manner for Athena, that is the plotting range is set by the energy range boxes in the Plotting options section.','','Plotting options','================','','1. You can tell Athena to plot each component along with the data and fit.','','2. You can tell Athena to plot the difference spectrum, whuch is the fit subtracted from the data.','','Fit spaces','==========','','You can perform fits in energy, using the normalized spectra, or in k-space, using the chi(k) spectra. To switch between the two spaces, simply click on the radio buttons in the top portion of the page. All other controls (except for the e0 linear term checkbox, which are disabled for chi(k) fits) work identically in the two fitting spaces. ','','Other features','==============','','A report is written after each fit. This is in the tab behind the table of standards. The report can be saved to a file by clicking on the "Write a report" button. ','','The fit can be saved as a data group by clicking on the "Save fit as group" button. This allows you to save the result in a project file and to write the result out to column data files.'); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','key_x' => '0.8','markersize' => '2','c2' => 'green4','q_pha' => '0','key_dy' => '0.075','e_mu' => 'm','k_marked' => '1','qmin' => '0','markercolor' => 'orange2','k_win' => 'w','e_pre' => '','key_y' => '0.9','q_marked' => 'qr','e_marked' => 'n','suppress_markers' => 0,'kmin' => '0','c6' => 'deeppink','linetypes' => '0','r_env' => '0','emin' => '-50','r_win' => '0','borderline' => 'solid','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','pointfindercolor' => 'darkseagreen4','pointfinder' => '8','r_re' => '0','c9' => 'yellowgreen','q_win' => '0','e_norm' => 'n','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => '','c0' => 'blue','c5' => 'brown','indicatorline' => 'solid','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','emax' => '100','bordercolor' => 'orange2','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '19','fg' => 'black','indicatorcolor' => 'violetred','c1' => 'red','k_w' => '1','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/clnorm.prj���������������������������������������������������0000644�0001750�0001750�00000037113�10103452650�020647� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.012 # This file created at 17:31:52 on 31 January, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'tipba'; 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[record] # create object and set arrays in ifeffit $old_group = 'tipbc'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',1,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',4966,'bkg_eshift','-1.75499999999956','bkg_fixstep',undef,'bkg_int','2.18465510069339e-05','bkg_kw',1,'bkg_nc0','13.2791713783588','bkg_nc1','-0.00501686433802261','bkg_nc2','4.94140756102865e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','203.5','bkg_pre1','-149.424','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','-0.0843856006032606','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','8.925','bkg_spl2e','303.50','bkg_stan','None','bkg_step','0.5274','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax','8.925','fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg','0','is_chi',0,'is_diff','0','is_merge','0','is_nor','0','is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','tipbc','line',0,'mu_str','','not_data','0','numerator','','original_label','tipbc','peak',0,'plot_scale',1,'plot_yoffset','0','titles',[]); 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[record] # create object and set arrays in ifeffit @journal = ('Cromer-Liberman normalization','=============================','','This project file demonstrates the use of CL normalization for ','XANES data. The data are PbTiO3 single crystal data. PbTiO3 is','tetragonal with Jahn-Teller-like distortions in the direction of','the c-axis. ','','The group "tipba" was measured with the electric vector of the','incident beam in the <ab> plane of the crystal. The group "tipbc"','was measured with the electric vector parallel to the c-axis. Because','the distortion is in the c-hat direction, the near-edge peak is much','large in the "tipbc" group.','','Both data sets are at the Ti K edge and at room temperature. And ','both data sets were calibrated to put the edge energy on the rising','edge of the first near-edge peak.','','To properly compare the sizes of the near-edge peaks, the data must','be normalized in a consistent manner. Because the data was collected ','only over a small energy range','','Try using the autobk algorithm on these data -- you will find that the','results are much less good.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '0','k_marked' => 1,'e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-50','r_win' => '0','rmin' => '0','r_mag' => 'm','e_der' => '0','r_im' => '0','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '0','q_win' => '0','e_norm' => 'n','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '0','r_pha' => '0','bg' => 'white','emax' => '100','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/clamp.prj����������������������������������������������������0000644�0001750�0001750�00000013240�10630012553�020443� 0����������������������������������������������������������������������������������������������������ustar 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[record] # create object and set arrays in ifeffit $old_group = 'fe_150'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','7112','bkg_eshift','6.02','bkg_fixstep',0,'bkg_int','3.41860486325117','bkg_kw',1,'bkg_nc0','33.7182829884566','bkg_nc1','-0.00698754655220176','bkg_nc2','3.70842610483173e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','1756.96','bkg_pre1','-183.982379999999','bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000487275210558546','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','22.077','bkg_spl2e','1856.96','bkg_stan','None','bkg_step','2.8272','bkg_win','kaiser-bessel','bkg_z','H','deg_tol',0,'denominator','(fe_060.it)','detectors',[],'en_str','fe_150.energy','fft_dk',2,'fft_edge','K','fft_kmax',18,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Fe 150','line',0,'mu_str','ln((fe_150.i0) / 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[record] # create object and set arrays in ifeffit $old_group = 'fe_300'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',7112,'bkg_eshift','5.81','bkg_fixstep',0,'bkg_int','3.42487474544221','bkg_kw',1,'bkg_nc0','33.6007309179446','bkg_nc1','-0.00695647772701179','bkg_nc2','3.68834380953257e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1756.45','bkg_pre1','-184.49085','bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000488417358481564','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','22.074','bkg_spl2e','1856.45','bkg_stan','None','bkg_step','2.8309','bkg_win','kaiser-bessel','bkg_z','H','deg_tol',0,'denominator','(fe_060.it)','detectors',[],'en_str','fe_300.energy','fft_dk',2,'fft_edge','K','fft_kmax',18,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Fe 300','line',1,'mu_str','ln((fe_300.i0) / (fe_300.it))','not_data',0,'numerator','(fe_060.i0)','original_label','fe_300','peak',0,'plot_scale',1,'plot_yoffset','0.0000','sta_incr','0','sta_init','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit @journal = ('Reports','=======','','The data in this demo project are all Fe K edge data from an iron','foil and were measured in transmission. The data were collected at','60K, 150K, and room temperature. These data have been calibrated and','aligned and sensible background removal and Fourier transform ','parameters have been chosen.','','Athena has a report-generation feature whereby the values of all ','parameters can be written to an external file. This is different ','from a project file in that these reports cannot be read back into ','Athena. Also, the reports only contain the parameter values and do','not contain the data.','','Reports can be generated in three different flavors:',' 1. Excel spreadsheet ',' 2. Comma-separated-value text file',' 3. Plain text','Additionally, you can generate reports in any format on every group ','in the project or only on the marked groups. Look for the submenu ','labeled "Write a report" at the bottom of the Edit menu for this.','','The Excel speadsheets can be read by Excel or any other spreadsheet ','program which recognizes the Excel format. I have only tested Excel ','and Gnumeric.','','The comma-sepated-value, or CSV, format is a more generic form ','suitable for almost any spreadsheet or database program. Again, I','have only tested these files with Excel and Gnumeric, but I imagine','virtually any such program will be able to read them. What\'s more, ','the CSV files are plain text, so it would be easy to write your own','little program for reading them.','','The plain text files are not intended for a spreadsheet but are','layed out in a way that is good for human consumption.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '0','k_marked' => '1','e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-200','r_win' => '0','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '0','q_win' => '0','e_norm' => '0','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '0','r_pha' => '0','bg' => 'white','emax' => '2000','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: �������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/smoothing.prj������������������������������������������������0000644�0001750�0001750�00000064637�10103452650�021377� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.012 # This file created at 11:06:43 on 3 February, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'auonoisy'; @args = 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AuO xanes data.','Donated by Norbert Weiher.']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'auoclean'; @args = 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clean AuO xanes data.','Donated by Norbert Weiher.']); @x = 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[record] # create object and set arrays in ifeffit @journal = ('Data smoothing','==============','','Here are two xanes spectra of the same AuO sample. One is quite ','noisy, the other is rather clean. Athena provides two smoothing','algorithms, one based on repeated three-point smoothing and one','based on Fourier filtering. You can try out the smoothing ','algorithms on the noisy data and compare to the clean data. ','','Smoothing is almost never a good idea because it alters the Fourier','content of data in strange ways. However, smoothing algorithms are','quite simple to implement and so are provided in Athena for the ','small number of situations where smoothing might be useful.','','','','The interpolative algorithm just repeatedly applies three-point','smoothing to the data. You will probably want about 15 iterations ','for the interpolative smoothing algorithm.','','The Fourier algorithm converts the data to wave-number using the ','first data point as e0, then doubles the data by mirroring it and ','appending it to the end of the data in k. It then forward transforms','over the entire data range and back transforms with a window from 0 ','to the specified value. The resulting data is interpolated back onto','the original energy grid. A Fourier cutoff of about 8 Angstroms ','is a reasonable value.','','After smoothing, you can save the smoothed data as a data group. ','This new data group can be analyzed just like any other data group, ','including background removal, Fourier transforms, and so on.','','You can compare the smoothed data both to the original, noisy data','and to the other, cleaner spectrum.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '','k_marked' => 1,'e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '','emin' => '-100','r_win' => '','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '','q_win' => '','e_norm' => '','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => '','c5' => 'brown','c0' => 'blue','q_mag' => '','r_pha' => '','bg' => 'white','emax' => '250','q_env' => '','grid' => 'grey82','q_im' => '','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: �������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/diff.prj�����������������������������������������������������0000644�0001750�0001750�00000443513�10103452650�020272� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.023 # This file created at 17:26:13 on 3 October, 2003 # using linux, perl 5.008, and Ifeffit 1.2.2 $old_group = '_99v_066'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11564.50824','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.1841049911198','bkg_kw','1','bkg_nc0','7.00499595580223','bkg_nc1','-0.000661936994243013','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-74.5062399999988','bkg_pre2','-37.2531199999994','bkg_rbkg','1.0','bkg_slope','-0.000686283836170872','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.568','bkg_spl2e','79.502','bkg_stan','None','bkg_step','0.1017','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_066.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.568','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_066','line',-1,'mu_str','ln((_99v_066.i0) / (_99v_066.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_066','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_069'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11564.50824','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.18280646432867','bkg_kw','1','bkg_nc0','6.9816715345796','bkg_nc1','-0.000659958421030463','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-74.5062399999988','bkg_pre2','-37.2531199999994','bkg_rbkg','1.0','bkg_slope','-0.000686198850672779','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.568','bkg_spl2e','79.502','bkg_stan','None','bkg_step','0.1016','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_069.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.568','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_069','line',2,'mu_str','ln((_99v_069.i0) / (_99v_069.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_069','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_070'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11564.50824','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.18211318838659','bkg_kw','1','bkg_nc0','6.98090921421047','bkg_nc1','-0.000659901859516068','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-74.5062399999988','bkg_pre2','-37.2531199999994','bkg_rbkg','1.0','bkg_slope','-0.00068614531139799','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.568','bkg_spl2e','79.502','bkg_stan','None','bkg_step','0.1015','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_070.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.568','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_070','line',3,'mu_str','ln((_99v_070.i0) / (_99v_070.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_070','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_071'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11564.50824','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.18307121996237','bkg_kw','1','bkg_nc0','6.98291475007093','bkg_nc1','-0.000660083636109026','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-74.5062399999988','bkg_pre2','-37.2531199999994','bkg_rbkg','1.0','bkg_slope','-0.000686237552479778','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.568','bkg_spl2e','79.502','bkg_stan','None','bkg_step','0.1017','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_071.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.568','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_071','line',4,'mu_str','ln((_99v_071.i0) / (_99v_071.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_071','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_072'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.99609','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.18682456864077','bkg_kw','1','bkg_nc0','6.98561190189499','bkg_nc1','-0.000660324433211641','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.9940900000001','bkg_pre2','-36.9970450000001','bkg_rbkg','1.0','bkg_slope','-0.000686576810708627','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.582','bkg_spl2e','79.990','bkg_stan','None','bkg_step','0.1015','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_072.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.582','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_072','line',5,'mu_str','ln((_99v_072.i0) / (_99v_072.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_072','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_073'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.99609','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.10873111467485','bkg_kw','1','bkg_nc0','6.96556889298046','bkg_nc1','-0.000658608003009617','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.9940900000001','bkg_pre2','-36.9970450000001','bkg_rbkg','1.0','bkg_slope','-0.000679788533739035','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.582','bkg_spl2e','79.990','bkg_stan','None','bkg_step','0.1015','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'diff_xmax','11581.099','diff_xmin','11566.994','en_str','_99v_073.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.582','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_073','line',6,'mu_str','ln((_99v_073.i0) / (_99v_073.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_073','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_074'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.16471639062568','bkg_kw','1','bkg_nc0','6.8873622029742','bkg_nc1','-0.000651875640296951','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000684668047598877','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1013','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'diff_xmax','11628.296','diff_xmin','11566.994','en_str','_99v_074.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_074','line',7,'mu_str','ln((_99v_074.i0) / (_99v_074.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_074','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_075'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.14040328252492','bkg_kw','1','bkg_nc0','6.86557722415506','bkg_nc1','-0.00065001204185753','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000682563003963488','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1010','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'diff_xmax','11580.611','diff_xmin','11567.318','en_str','_99v_075.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_075','line',8,'mu_str','ln((_99v_075.i0) / (_99v_075.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_075','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_076'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.1620653646041','bkg_kw','1','bkg_nc0','6.83718031503205','bkg_nc1','-0.000647576389237391','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000684454687650882','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1009','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_076.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_076','line',9,'mu_str','ln((_99v_076.i0) / (_99v_076.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_076','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_077'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.20721694292326','bkg_kw','1','bkg_nc0','6.79050646864787','bkg_nc1','-0.000643564178165479','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000688384537860186','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1009','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_077.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_077','line',10,'mu_str','ln((_99v_077.i0) / (_99v_077.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_077','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_078'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.21549319640803','bkg_kw','1','bkg_nc0','6.7766733912323','bkg_nc1','-0.000642385298244964','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000689120869073721','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1008','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'diff_xmax','11639.146','diff_xmin','11542.582','en_str','_99v_078.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_078','line',11,'mu_str','ln((_99v_078.i0) / (_99v_078.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_078','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_079'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.1494531661334','bkg_kw','1','bkg_nc0','6.76885485163782','bkg_nc1','-0.000641717254552248','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000683381316905808','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1003','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_079.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_079','line',12,'mu_str','ln((_99v_079.i0) / (_99v_079.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_079','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_080'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.21679272485614','bkg_kw','1','bkg_nc0','6.75858415017221','bkg_nc1','-0.000640841612288813','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000689249167510894','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1006','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_080.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_080','line',13,'mu_str','ln((_99v_080.i0) / (_99v_080.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_080','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_081'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.15570076255658','bkg_kw','1','bkg_nc0','6.72674204183684','bkg_nc1','-0.000638107537143602','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000683944045727451','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1004','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_081.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_081','line',14,'mu_str','ln((_99v_081.i0) / (_99v_081.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_081','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_082'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.1718979486409','bkg_kw','1','bkg_nc0','6.7233514610352','bkg_nc1','-0.000637825769727381','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000685364580100783','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1005','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_082.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_082','line',15,'mu_str','ln((_99v_082.i0) / (_99v_082.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_082','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_083'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.15097106198672','bkg_kw','1','bkg_nc0','6.7163367821901','bkg_nc1','-0.000637229677136983','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.00068355112865231','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1003','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_083.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_083','line',16,'mu_str','ln((_99v_083.i0) / (_99v_083.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_083','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_084'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.16347136280758','bkg_kw','1','bkg_nc0','6.70317831379125','bkg_nc1','-0.000636105468694766','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000684646496066081','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1004','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_084.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_084','line',17,'mu_str','ln((_99v_084.i0) / (_99v_084.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_084','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_085'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.1607011632704','bkg_kw','1','bkg_nc0','6.69760805626468','bkg_nc1','-0.000635633769365114','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000684414287866586','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1003','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'en_str','_99v_085.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_085','line',18,'mu_str','ln((_99v_085.i0) / (_99v_085.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_085','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit $old_group = '_99v_086'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','11563.50626','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.17042382050172','bkg_kw','1','bkg_nc0','6.69032125108374','bkg_nc1','-0.000635011965631147','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1','12.251','bkg_nor2','78.978','bkg_pre1','-73.5042599999997','bkg_pre2','-36.7521299999999','bkg_rbkg','1.0','bkg_slope','-0.000685264674086845','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','4.597','bkg_spl2e','80.514','bkg_stan','None','bkg_step','0.1004','bkg_win','kaiser-bessel','bkg_z','Pt','deg_tol',0,'denominator','(_99v_066.it)','detectors',[],'diff_xmax','11580.883','diff_xmin','11567.590','en_str','_99v_086.energy','fft_dk','1','fft_edge','L3','fft_kmax','4.597','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','_99nov_086','line',19,'mu_str','ln((_99v_086.i0) / (_99v_086.it))','not_data',0,'numerator','(_99v_066.i0)','original_label','_99nov_086','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); 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[record] # create object and set arrays in ifeffit @journal = ('This project file demonstrates the difference spectum dialog. The','data are transmission spectra of hydrogenated Pt catalysts','measured at the Pt L3 edge. As the series progressed, hydrogen is ','being desorbed from the Pt. This results in an edge shift and a ','change to the structure of the XANES. Try plotting spectra from','early and late in the series to see the changes. The differences','are certainly visible in the mu(E) data, but ae much clearer in ','the flattened, normalized data. The normalization parameters have','been chosen to clearly demonstrate the effect of desorption.','','In the Diff menu, choose the norm(E) option to show the difference','spectra of teh flattened, normalized spectra.','','The normal view is replaced by the difference spectrum dialog and ','the difference spectrum computed by subtracting the current group','(i.e. the one highlighted in orange) from the first group. A','different group can be selected as the standard using the menu at the','top of this dialog.','','To change which group is subtracted from the standard, simply select','a new group in the Groups list.','','You can integrate the area under a portion of the difference spectrum.','Select integration ranges using the boxes and pluck buttons labeled','as the integration range. Ranges in energy are relative to E0. For','these data, use something like 2.9 and 16.4, which are near the','zero-crossings around the large possitive peak in these difference ','spectra. In the plot, the range is indicated by markers. Clicking','the "Intgerate" button will evaluate the area in that range and','display the result just below the range boxes. I am not certain there','is any physical significance to this area in this sample, but it is a','good demonstration. This sort of integration would be very useful for','XMCD data.','','The button labeled "Make difference group" is used to save a ','difference spectrum to the Groups list. In this way, the difference ','spectrum can be plotted, analyzed, and exported just like any other ','data. If an integration has been done, the result will be saved as','a title line associated with the difference group.','','You can batch process a large number of differfence groups by marking','multiple groups other than the standard. This is done by clickin the','little purple buttons next to the groups in the list. If you then','click the button labeled "Make difference groups from all marked','groups", a difference group will be made for each group that you','marked.','','Integrations can also be performed as part of the batch job. Each','evaluated area will be saved as a title for each new difference group.','To evaluate intgrals in a batch job, click the "Itegrate?" check','button. If you evaluate integrals, the set of evaluated areas will be','plotted at the end of the batch job and these areas will be saved to ','their own data group. The areas data group is like a detector group','in that it can only be plotted in "energy". This is a bit odd, ','because the "energy" axis is just a series of intgerals denoting the','order of the marked groups in the group list. Still, saving the','integrals in this way allows you to replot them and to export them ','to another file.'); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','markersize' => '2','c2' => 'green4','q_pha' => '0','k_marked' => 'z','e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','suppress_markers' => 0,'kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-30','r_win' => '0','rmin' => '0','borderline' => 'solid','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','pointfindercolor' => 'darkseagreen4','pointfinder' => '8','r_re' => '0','c9' => 'yellowgreen','q_win' => '0','e_norm' => '','e_post' => '','marker' => '9','c7' => 'gold','e_mu0' => 'z','c0' => 'blue','c5' => 'brown','indicatorline' => 'dotted','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','bordercolor' => 'orange2','emax' => '50','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','fg' => 'black','kmax' => '15','c1' => 'red','indicatorcolor' => 'violetred','k_w' => '1','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/align_merge.prj����������������������������������������������0000644�0001750�0001750�00000117466�10103452650�021640� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.023 # This file created at 12:36:21 on 29 September, 2003 # using linux, perl 5.008, and Ifeffit 1.2.2 $old_group = 'fe_can_1'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',7112,'bkg_eshift','1.99527000000035','bkg_fixstep',0,'bkg_flatten','1','bkg_int','-0.422846343972228','bkg_kw',1,'bkg_nc0','0.209874560491238','bkg_nc1','-0.000141179727414875','bkg_nc2','4.85491971879279e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1281.77','bkg_pre1','-157.993899999999','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','6.32379789798204e-05','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','19.044','bkg_spl2e','1381.782','bkg_stan','None','bkg_step','1.6293','bkg_win','kaiser-bessel','bkg_z','Fe','deg_tol',0,'denominator','(fe77_010.i0)','detectors',[],'en_str','fe77_010.energy','fft_dk',2,'fft_edge','K','fft_kmax','19.044','fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Fe/Ga alloy scan 1','line',-1,'mu_str','(fe77_010.if) / (fe77_010.i0)','not_data',0,'numerator','(fe77_010.if)','original_label','fe73ga27_010','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'fe_can_2'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','7112','bkg_eshift','0','bkg_fixstep',0,'bkg_flatten','1','bkg_int',0,'bkg_kw',1,'bkg_nc0','-0.533294378979471','bkg_nc1','4.83618302796689e-05','bkg_nc2','3.65289951130827e-08','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','1281.29','bkg_pre1','-158.47618','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','0.000114173829183878','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','19.041','bkg_spl2e','1381.29','bkg_stan','None','bkg_step','1.6250','bkg_win','kaiser-bessel','bkg_z','Fe','deg_tol',0,'denominator','(fe77_011.i0)','detectors',[],'en_str','fe77_011.energy','fft_dk',2,'fft_edge','K','fft_kmax','19.041','fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Fe/Ga alloy scan 2','line',0,'mu_str','(fe77_011.if) / (fe77_011.i0)','not_data',0,'numerator','(fe77_011.if)','original_label','fe73ga27_011','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'fe_can_3'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',7112,'bkg_eshift','0','bkg_fixstep',0,'bkg_flatten','1','bkg_int',0,'bkg_kw',1,'bkg_nc0','-0.547032841302274','bkg_nc1','5.29165066210196e-05','bkg_nc2','3.61684440724457e-08','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','1280.78','bkg_pre1','-158.98532','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','0.000111093122379123','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','19.037','bkg_spl2e','1380.78','bkg_stan','None','bkg_step','1.6259','bkg_win','kaiser-bessel','bkg_z','Fe','deg_tol',0,'denominator','(fe77_011.i0)','detectors',[],'en_str','fe77_012.energy','fft_dk',2,'fft_edge','K','fft_kmax','19.037','fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Fe/Ga alloy scan 3','line',1,'mu_str','(fe77_012.if) / (fe77_012.i0)','not_data',0,'numerator','(fe77_011.if)','original_label','fe73ga27_012','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit @journal = ('Alignment and merging of data','=============================','','The data in this project are Fe K edge fluorescence scans of an iron/','gallium alloy measured at about 12K. The samples are about 3/4 iron,','so the self-absorption attenuation is rather large.','','I calibrated the first scan to the iron edge energy of 7112 (see the','calibration demo project for details on this procedure) and set E0','for the other two scans also to 7112. Mark all three groups by ','clicking on the checkbuttons next to their names in the group list ','and then plot all three in energy using the purple E button. You','will see that the data are not aligned.','','To align the data, select "Align scans" from the Align menu. This','displays a dialog for performing the alignment and plots the first','two data groups. Use the menus at the top of the alignment dialog','to select the alignment standard and the data set being aligned. The','standard is the one that is *not* E0 shifted. In this case, scan 1','should be the standard since it has been calibrated.','','You can press one of the buttons labeled with numbers to E0 shift the','second data group back and forth. Each time you press one of those','buttons, the data will be replotted with the new shift applied.','Once they are well enough aligned, you can move onto the next data','group. ','','Alternately, you can press the "Auto align" button, which will work','with these data, but which may or may not work well in general. It','works by minimizing the difference between the derivative spectra','of the two data groups. The minimization is performed just around','the edge.','','Once you have aligned the data and you have made various plots to','verify that you are happy with the results, you can merge the data','by selecting one of the options from the Merge menu. The most ','common merging options are to merge normalized spectra or chi(k).','','This will merge all marked groups (and will *not* include the ','unmarked groups in the merge) and create a new data group containing','the average of the marked groups. Try it. Once the merge is ','complete, the average spectrum will be plotted along with the margins','indicating the standard deviation of the merged data at each point.','You can treat this newly created group just like a data group created','by reading in a file. That is, you can do Fourier transforms and so','on.','','The newly created data group is always called "merge". You may wish','to change its name by selecting "Rename group" from the Group menu.','','If you ever want to look again at the plot of the average and the ','standard deviation, select the first item in the Plot menu.','','When you save a project containing a merged data group, the standard','deviation will be saved to and restored from the project file.','','When you save a merged group to a column data file, the standard ','deviation will be saved as an additional data column.'); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','markersize' => '2','c2' => 'green4','q_pha' => '0','k_marked' => '1','e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','suppress_markers' => 0,'kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-30','r_win' => '0','rmin' => '0','borderline' => 'solid','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','pointfindercolor' => 'darkseagreen4','pointfinder' => '8','r_re' => '0','c9' => 'yellowgreen','q_win' => '0','e_norm' => '0','e_post' => '','marker' => '9','c7' => 'gold','e_mu0' => 'z','c0' => 'blue','c5' => 'brown','indicatorline' => 'dotted','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','bordercolor' => 'orange2','emax' => '50','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','fg' => 'black','kmax' => '15','c1' => 'red','indicatorcolor' => 'violetred','k_w' => '1','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/stacked_plot.prj���������������������������������������������0000644�0001750�0001750�00000157261�10103452650�022040� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.017 # This file created at 14:27:31 on 27 April, 2003 # using linux, perl 5.006001, and Ifeffit 1.0076 $old_group = 'fe_60'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'fe_150'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',7112,'bkg_eshift','6.02','bkg_fixstep','0','bkg_int','3.41860486325117','bkg_kw',1,'bkg_nc0','33.7182829884566','bkg_nc1','-0.00698754655220176','bkg_nc2','3.70842610483173e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1756.96','bkg_pre1','-183.982379999999','bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000487275210558546','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','22.077','bkg_spl2e','1856.96','bkg_stan','None','bkg_step','2.8272','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(fe_060.it)','detectors',[],'en_str','fe_150.energy','fft_dk',2,'fft_edge','K','fft_kmax',18,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg','0','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw','0','is_rec',1,'is_rsp','0','is_xmu',1,'label','Fe 150','line','0','mu_str','ln((fe_150.i0) / 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[record] # create object and set arrays in ifeffit $old_group = 'fe_300'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',7112,'bkg_eshift','5.81','bkg_fixstep','0','bkg_int','3.42487474544212','bkg_kw',1,'bkg_nc0','33.6007309176192','bkg_nc1','-0.00695647772693139','bkg_nc2','3.68834380948222e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1756.45','bkg_pre1','-184.49085','bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000488417358481551','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','22.074','bkg_spl2e','1856.45','bkg_stan','None','bkg_step','2.8309','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(fe_060.it)','detectors',[],'en_str','fe_300.energy','fft_dk',2,'fft_edge','K','fft_kmax',18,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg','0','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw','0','is_rec',1,'is_rsp','0','is_xmu',1,'label','Fe 300','line',1,'mu_str','ln((fe_300.i0) / (fe_300.it))','not_data','0','numerator','(fe_060.i0)','original_label','fe_300','peak','0','plot_scale',1,'plot_yoffset','0.0000','sta_incr','0','sta_init','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit @journal = ('Making stacked plots','====================','','By default, plots involving multiple data sets (i.e. those involving','the purple buttons) are made by overplotting the various data groups.','Sometimes, one might want a stacked plot, that is a plot in which ','some of the data is translated vertically so that the traces are','adjacent rather than overplotted.','','The data in this demo project are all Fe K edge data from an iron','foil and were measured in transmission. The data were collected at','60K, 150K, and room temperature. These data have been calibrated and','aligned and sensible background removal and Fourier transform ','parameters have been chosen. Mark all three groups by pressing','the little ckeckbuttons next to their entries in the groups list. ','Try plotting the three groups in R space by pressing the purple R','button. You should see the three groups overplotted.','','Stacked plots are controlled using the "y-axis offset" parameter, ','which you can find at the bottom of the main screen. Leave this ','parameter equal to 0 for the "Fe 60" group, set it to 0.1 for the ','"Fe 150" group, and set it to 0.2 for "Fe 300". Now press the ','purple R button again and you will have a stacked plot. Try pressing','the other purple plot buttons to see stacked plots in the other','spaces.','','Setting the y-axis offset parameters by hand can be a pain, ','particularly if you want to plot a lot of data. To help automate','this chore, there is a "Stacked plot" dialog available among the ','plotting options in the lower right-hand corner of the screen.','This will pop up a dialog which lets you set two parameters used ','to increment the y-axis offsets for all the marked groups. ','(Please note that the dialog works on the MARKED groups, not','on all groups. It will effects all groups only if all the groups ','are marked.)','','To reproduce the values suggested above, set the initial value to 0','and the increment to 0.1 and press the "Set" button. This will','set the y-axis offset for the first marked group in the list to 0','and then will increment the offset for each group after that by 0.1.','','The stacked R-space plot using these value is a little awkward as','the first shell peaks almost overlap even though the baselines are','offset as indicated. This is because of the attenuation of the ','first peak due to the temperature dependence of sigma^2. It would','be much nicer to plot the data in the oposite order. To do this,','set the initial value in the stacked plot dialog to 0.2 and set the','increment to -0.1. Press the "Set" button and replot the data. ','Much better, eh? Now try setting the initial value to 0.5 and the','increment to -0.5 and press the purple k button to make a stacked','plot in k space. Note that with these values the data straddle the','y=zero axis. '); %plot_features = ('kmin' => '0','k_w' => 1,'markersize' => 2,'q_pha' => '0','e_marked' => 'n','r_pha' => '0','k_win' => '0','e_der' => '','e_mu' => 'm','qmax' => 15,'xanes' => '0','e_post' => '','grid' => 'grey82','rmax' => 6,'q_re' => 'r','qmin' => '0','c0' => 'blue','c1' => 'red','r_re' => '0','c2' => 'green4','rmin' => '0','c3' => 'darkviolet','c4' => 'darkorange','e_pre' => '','c5' => 'brown','c6' => 'deeppink','c7' => 'gold','q_env' => '0','c8' => 'cyan3','emax' => 200,'c9' => 'yellowgreen','e_norm' => '0','e_mu0' => 'z','q_marked' => 'qr','markercolor' => 'orange2','q_win' => '0','r_env' => '0','emin' => -50,'r_win' => '0','marker' => 9,'r_marked' => 'rm','q_im' => '0','e_mderiv' => undef,'r_im' => '0','q_mag' => '0','bg' => 'white','showmarkers' => 1,'k_marked' => 1,'r_mag' => 'm','fg' => 'black','kmax' => 15); 1; # Local Variables: # truncate-lines: t # End: �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/dispersive.prj�����������������������������������������������0000644�0001750�0001750�00001002407�10103452650�021531� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.023 # This file created at 14:09:39 on 22 October, 2003 # using linux, perl 5.008, and Ifeffit 1.2.3 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[record] # create object and set arrays in ifeffit $old_group = 'cu_calib'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cu_pixel'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspixel'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?1'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?2'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?3'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?4'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?5'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?6'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?7'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuspix?8'; @args = 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[record] # create object and set arrays in ifeffit @journal = ('This project file demonstrates Athena\'s dispersive XAS calibration.','Dispersive data is measured as a function of pixel position on an','areal detector. These data must be calibrated by converting pixel','position to energy. This is done by measuring a well-known standard','and then measuring the unknown data in the same experimental ','configuration. The standard is compared to the same sample as ','measured on a normal XAS beamline. Pixel position is converted to ','energy by a quadratic function, i.e.',' energy = A + B*pixel + C*pixel^2','The parameters A, B, and C are determined by comparing to the ','standard measured in dispersive mode to the standard measured ','normally. The parameters are then applied to all the data measured','under the same experimental conditions.','','The data in this project file is:',' cufoil_rt_text the data measured normally (ESRF BM-29)',' cu_08_calib dispersive data (ID-24) calibrated by',' the beamline scientist',' cu_08_pixel uncalibrated dispersive data',' cus_01_pixel thru',' cus_10_pixel several scans of copper sulfide measured',' in dispersive mode','',' ','To begin, select "Calibrate dispersive data" from the Align menu. ','This will replace the main window with the dispersive data dialog. ','The standard should be "cufoil_rt_txt", the data measured at a normal','XAS beamline. The other data set displayed should be "cu_08_pixel", ','the standard measured in dispersive mode.','','Initially the calibration will be quite poor. The first thing to do ','is to adjust the linear term. Try a new value, click the "Reset ','offset" button, and then click the "Replot" button. For these data,','a linear term of 0.29 will be about right. Once you have a linear','term that is close to correct, click the "Refine" button. Once you ','are close, it is better to uncheck the "Contrain offset" button, ','however, you may find that constraining the offset helps the ','refinement when the starting value of the linear term not so close to','its correct value.','','The final values for the three parameters depend somewhat on the ','initial guesses in the refinement. Starting with a linear term of','0.29 and a quadratic term of 0, I got these values, which seem quite','good:',' offset 8952.40',' linear 0.28641',' quadratic -5.222E-6','','Now mark the "cu_08_pixel" data group by clicking on its little ','purple button. Also mark ALL of the CuS pixel data groups. Now click','the "Convert all marked pixel groups" button. This will apply the','parameters determined from the standard to all the CuS data groups. ','Be patient, this part is a bit slow, but in the end you will see that','data groups for the standard and each of the CuS groups have been ','appended to the end of the groups list.','','Click the button at the bottom to return to the main window.','','First, unmark all groups then mark "cu_08_calib" and "cu_08_data". ','Plot these two as norm(E) to see how well the calibration worked','compared to the calibration done by the ID-24 beamline scientist. ','They should be quite similar.','','The CuS data have all been converted to energy and can be overplotted.','You will find, however, that the normalization range parameters need ','to be better chosen. Click on "cus2_01_data" in the groups list to ','display that groups parameters and plot it in energy. It looks kind','of funny, particularly if norm(E) is plotted. Try changing the ','normalization range to [63:228]. ','','Now mark all of the calibrated CuS data groups, i.e. the ones whose','group labels end in "_data", "cus1_01_data", "cus1_02_data", and so','on. Set the normalization ranges for all these groups to [63:228]','by right-clicking on the words "Normalization range" and selecting','"Set marked groups to this value" from the pop-up menu.','','Now plot all of the marked groups as norm(E). Pretty cool, eh? ','And not so hard to batch process lots of data. 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[record] # create object and set arrays in ifeffit $old_group = 'fxpi'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_5','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',8979,'bkg_eshift','2.70410000000084','bkg_fixstep',0,'bkg_flatten','1','bkg_int','2.04887312966673','bkg_kw','1','bkg_nc0','7.77849207088323','bkg_nc1','-0.00101778049985189','bkg_nc2','1.80982971926575e-08','bkg_nclamp','5','bkg_nor1',15,'bkg_nor2','870.452','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope',0,'bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','15.225','bkg_spl2e','883.157','bkg_stan','None','bkg_step','1.3386','bkg_win','kaiser-bessel','bkg_z','Cu','deg_tol',0,'denominator','','detectors',[],'en_str','enuc.30371','fft_dk','1','fft_edge','K','fft_kmax','15.25','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','Cu trans','line',0,'mu_str','(enuc.14829171)','not_data',0,'numerator','(enuc.14829171)','old_group','mfty','original_label','100b1.dat','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['Run: mar03_100_a. Mon Mar 24 20:01:49 2003','Cu foil, 4 micron, T=30 K slot 2, Cu foil reference','0.5x3.0 mm slits; monhgap=4mm; region Cuk15','96.5 mA','N2 I0 I1 I2; gains 1^-7, 2^-9, 2^-10','10-1 unfocused 1.234 -6 Si(220) 1.920156 50000'],'project_marked','1'); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'jnpb'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_6','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',8979,'bkg_eshift','2.92','bkg_fixstep',0,'bkg_flatten','1','bkg_int',0,'bkg_kw','1','bkg_nc0','-254.302909217689','bkg_nc1','0.0544648293196737','bkg_nc2','-2.63098780874098e-06','bkg_nclamp','5','bkg_nor1','15','bkg_nor2','870.452','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','0.000746125224602386','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','15.228','bkg_spl2e','883.505','bkg_stan','None','bkg_step','22.4046','bkg_win','kaiser-bessel','bkg_z','Cu','deg_tol',0,'denominator','','detectors',[],'en_str','vxex.30371','fft_dk','1','fft_edge','K','fft_kmax','15.25','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','formula','Cu','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','Cu 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[record] # create object and set arrays in ifeffit @journal = ('This demo project explains how to use Athena\'s self-absorption corrections. The data contained in this project are:',' Fayalite, Fe2SiO4',' Copper metal, measured in transmission',' Copper metal, measured in fluorescence','','To access the self-absorption correction dialog, choose "Self absorption" from the Data menu. This will display the self-absorption panel in the main window.','','There are four algorithms for determining the self-absorption correction. These are chosen using the radio buttons in the upper right corner. Of the four algorithms, only the first -- Fluo -- is inteended to correct XANES data. All four can be used to correct EXAFS data. ','','Of the four algorithms, only the Booth algorithm is suitable for samples of finite thickness. The other three all assume that samples are infinately thick.','','After selecting an algorithm, you can use the other controls to enter the incident and outgoing angles in degree and the thickness of the sample in microns. All algorithms require that you specirfy the formula of the sample with stoichiometries in atomic percent.','','Fayalite','========','','These data are the merge of several scans at room temperature on a piece of natually occuring fayalite purchased from Alfa. The piece selected from the jar had a relatively large and flat surface which was filed slightly with a jewelers file. The data were taken in fluorescence at about 45 degrees for both incident and outgoing angles.','','Enter the formula, Fe2SiO4, and the correct angle values. For the Booth algorithm, use a large number -- say 1000 -- for the thickness. Click on the button labeled "Plot data and correction" to see the results of the calculation. You can save the corrected data using the button labeled "Make corrected data group." ','','Try each of the correction algorithms. You can save the corrected data from each algorithm and overplot them using the purple plot buttons to directly visualize the variations among the algorithms.','','Copper','======','','These two data groups were measured from the same thin copper foil. The transmission data are included as a basis for comparison with the corrected fluorescence foil. These data were provided by Corwin Booth and are the data from the paper where he and Bud Bridges presented their algorithm.','','Since this is a thin film, only the Booth algorithm is appropriate. (Although you might want to compare it to the other algorithms, if only to see how the others overestimate the size of the correction due to the fact that they do not consider film thickness.)','','The formula for copper is Cu and Corwin reports that the thickness of the sample is 4.6, the incident was 49 degrees and the outgoing angle was 41 degrees. Enter these values and plot the correction. Save the corrected data group and compare it to the tranmission data.','','There are several things that can effect the comnparison of the corrected fluorescence data and the transmission data. These include (1) how the two data sets were normalized, (2) the values of the incident and outgoing angles, (3) the value of the thickness. Try changing all those things to see how they effect the correction.','','Information depth','=================','','For any sample, you can plot the information depth as a function of wavenumber. This quantity was defined by Troger et al and represents the depth into the sample probed by the incident beam for a given sample geometry. In that depth, 68% of the incident photons are absorbed and 68% of the fluorescence photons are generated. The information depth provides a useful metric for whether a film sample can be considered "thick" in a particular experiment.'); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','key_x' => '0.8','markersize' => '2','c2' => 'green4','q_pha' => '0','key_dy' => '0.075','e_mu' => 'm','k_marked' => '1','qmin' => '0','markercolor' => 'orange2','k_win' => 'w','e_pre' => 'p','key_y' => '0.9','q_marked' => 'qr','e_marked' => 'n','suppress_markers' => 0,'kmin' => '0','c6' => 'deeppink','linetypes' => '0','r_env' => '0','emin' => '-200','r_win' => '0','borderline' => 'solid','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','pointfindercolor' => 'darkseagreen4','pointfinder' => '8','r_re' => '0','c9' => 'yellowgreen','q_win' => '0','e_norm' => '','marker' => '9','e_post' => 't','c7' => 'gold','e_mu0' => 'z','c0' => 'blue','c5' => 'brown','indicatorline' => 'solid','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','emax' => '900','bordercolor' => 'orange2','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','indicatorcolor' => 'violetred','c1' => 'red','k_w' => '2','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/peakfit.prj��������������������������������������������������0000644�0001750�0001750�00000070376�10103452650�021010� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.012 # This file created at 11:08:22 on 3 February, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'tipb_305'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'fitted'; @args = 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(tipb_305.i))','not_data','0','numerator','(tipb_305.i0)','original_label','tipb_305','peak',1,'peak_a1','0.613','peak_a2','0.261','peak_amp','1.194','peak_e1','4966.226','peak_e2','4969.721','peak_e3','4979.040','peak_enot','4975.69','peak_f1','loren','peak_f2','gauss','peak_fit1','fit amp., fit width','peak_fit2','fit amp., fit width','peak_fit_choice','fit amp., fit width','peak_function1','Lorentzian','peak_function2','Gaussian','peak_step','atan','peak_step_choice','arctangent','peak_w1','1.498','peak_w2','1.125','peak_width','1.470','plot_scale',1,'plot_yoffset','0','titles',['NSLS_DAC V0.9 Datafile V0','"tipb.305" created on 4/25/96 at 4:57 AM on X-11A','Ring energy= 2.58 GeV','E0= 4966.00','NUM_REGIONS= 3','SRB= -200 -20 30 16k','SRSS= 20 0.3 0.07k','SPP= 1 1 1','Settling time= 0.30','Offsets= 51986.60 51485.80 4224.50','Gains= 8.00 10.00 10.00','PbTiO3 Ti k-edge polycrystal transmission 300K']); @x = 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@y = 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[record] # create object and set arrays in ifeffit @journal = ('Peak fitting','============','','This project demonstrates Athena\'s dialog for fitting lineshapes to ','near-edge data. The data is the Ti edge of lead titanate. It is ','K-edge measured on a powdered sample in transmission at room ','temperature.','','Select the first data group "TiPbO3", then from the Analysis menu, ','select Peak fit. A new dialog will pop up which shows a grid for','setting parameters associated with lineshapes. You can attempt to ','fit and arctangent (or an error function) along with a sum of ','Gaussians or Lorentzians to your data. The lineshape is selected from','the menu on the left. The centroid of the lineshape is set in the ','next column. The blue pluck button can be used to grab the energy','of the centroid from the plot. After that are the values of the','amplitude and width. To the right is a menu for indicating whether','to fix or fit the values of the amplitude and/or width. ','','Usually, it is sufficient to select a lineshape, set the centroid,','then hit the "Fit" button at the bottom of the dialog. The initial ','guesses for amplitude and width are usually close enough if the','centroid is well-chosen. After the fit, the data and the sum of ','lineshapes is plotted. Also the best fit values for the width and ','amplitude are inserted in their spaces. Also a complete summary of','the results, including error bars, is written in the space that is ','seen by clicking on the tab that says "Results". Finally, the ','best-fit parameters are saved to the data group and will be reused','the next time you use the peak fit dialog.','','There are buttons for writing a log file about your peak fit and for','saving the sum of functions as a data group. The latter is useful','for later viewing of the best-fit function within Athena or for ','writing the best function to a data file.','','Try fitting the "tipb_305" group. You will see that the starting','function is an arctangent centered at E0. The values for the fitting','range are relative to the centroid of the arctangent.','','You can see my solution by selecting the "fitted" group in the peak ','fit dialog. Try setting the fitting range to -20:10 to see why I ','think these are good peak fit values. '); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '0','k_marked' => 1,'e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-200','r_win' => '0','rmin' => '0','r_mag' => 'm','e_der' => '0','r_im' => '0','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '0','q_win' => '0','e_norm' => 'n','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '0','r_pha' => '0','bg' => 'white','emax' => '1000','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/demos/deglitch.prj�������������������������������������������������0000644�0001750�0001750�00000125570�10103452650�021145� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.012 # This file created at 10:13:56 on 3 February, 2003 # using linux, perl 5.008, and Ifeffit 1.0075 $old_group = 'uhup_003'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'uhu_copy'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','None','bkg_dk',0,'bkg_e0','17177.472','bkg_eshift',0,'bkg_fixstep',0,'bkg_int',0,'bkg_kw',1,'bkg_nc0',0,'bkg_nc1',0,'bkg_nc2',0,'bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','380.73','bkg_pre1','-173.771000000001','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','11.233','bkg_spl2e','480.73','bkg_stan','None','bkg_step','0.7933','bkg_win','kaiser-bessel','bkg_z','H','deg_tol',0,'denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax','11.233','fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','uhup_003 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[record] # create object and set arrays in ifeffit @journal = ('Degliching','==========','','These data are some kind of uranium containing compound. The data ','were taken in transmission on a quick scanning beamline. As is often','the case on a quick scanning beamline, there were a couple of data','points for which the data from the detector channels were not ','recorded properly. This results in two sets of glitches -- the large ','spikes seen at about 13380 and at the end of the data.','','If you look at these data in energy or in k-space, you will see that','these glitches dramatically degraded the quality of the background','removal. (The background function can be improved by turning off','the high energy spline clamp. But even so, the background removal','is poor. See the clamp.prj demo for an explanation of spline ','clamps.) The best solution is to remove these points from the data.','','One way to do so is to click on the Data tab that you see just above','this space. That is a crude text editor which you can use to find','and remove the spurious points. Even better is to use Athena\'s ','graphical deglitching tool.','','Select Deglitch from the Data menu. This pops up the deglitching','dialog. There are two schemes for removing glitches -- point by','point and algorithmically.','','The point by point method is more intuitive. If you press the button','that says "Select a point" and then click the mouse near one of the ','glitches, the data will be redisplayed with an orange circle around','the chosen point. If this is indeed the point you want to remove,','press the button that says "Remove point" and the data will be ','redisplayed with that data point deleted. You can repeat this until','all the glitches are gone.','','The algorithmic deglitching is a way of attempting to remove a whole ','swath of glitchy points at once. When the deglitch dialog first ','appears, the data is plotted along with the post-edge line that is ','used for normalization and two other lines that are parallel to the ','post-edge line. The two parallel lines are only plotted over a ','limited energy range. If you press the button that says "Remove','glitches", all points that lie within the energy range of the two ','parallel lines and which lie below the lower line or above the','upper line will be deleted from the data. The range over which the ','lines are plotted as well as the margin between them and the post-edge','line can be adjusted. ','','Be VERY CAREFUL with the algorithmic deglitching. Never remove ','glitches this way if the parallel lines intersect the data. In that','case you will remove non-glitchy data points.','','Also, deglitching is a one-way street. Once a glitchy point is ','removed, it is gone from the data group. The original data file ','remains unchanged, but the data group is irreversibly altered.','','Try deglitching the group "uhup_003". For comparison after ','deglitching, I have included a copy of that data group in this ','project. These data work particularly well with the algorithmic','deglitching.'); %plot_features = ('c4' => 'darkorange','markersize' => '2','c2' => 'green4','xanes' => '0','q_pha' => '','k_marked' => 1,'e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','kmin' => '0','c6' => 'deeppink','r_env' => '','emin' => '-200','r_win' => '','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '','c3' => 'darkviolet','c9' => 'yellowgreen','r_re' => '','q_win' => '','e_norm' => '','marker' => '9','e_post' => '','c7' => 'gold','e_mu0' => 'z','c5' => 'brown','c0' => 'blue','q_mag' => '','r_pha' => '','bg' => 'white','emax' => '500','q_env' => '','grid' => 'grey82','q_im' => '','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','k_w' => '1','c1' => 'red','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ����������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/�������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�017765� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_logview.pod������������������������������������0000644�0001750�0001750�00000007224�10234262725�023654� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: The Log Viewer B<ARTEMIS> - The log viewer When a fit is anchored in the Data and Paths list, the log file viewer is displayed in the main panel. The purpose of this page is to examine log files from the most recent fit or from previous fits. These log files can be read individually or reports can be generated based on their contents. When this page is displayed, each fit is entered into the list box on the left side of the page. Double clicking the left mouse button on a fit in the listbox will display that fit's raw log file. Right clicking on a fit will post a menu with choices for displaying that fit's log file in raw, quick, or columnar form or for performing some other tasks related to that fit. Much more interesting than displaying the log files, though, is to generate reports on the log files. Near the top of the page is a combo box for selecting among the parameters on the Guess, Def, Set page. Choosing one, then clicking on the "Write report" button will find extract that parameters best-fit value and uncertainty from each log file. This feature allows you to track the evolution of individual fitting parameters as you develop your fitting model. The combo box containing the names of the fitting parameters is filled using the contents of the Guess, Def, Set page. Sometimes it may be useful instead to fill the combo box with the parameter names extracted from a log file. This would be useful, for instance, for examining a parameter that is was used at one point, but is no longer on the GDS page or has been made into a skip parameter (and so is not included in the combo box by default). To do this, right click on a fit and select the "Get parameter list" item. Some modifications can be made to the reports generated by the log viewer. Clicking on the "Compute the average value" button tells B<Artemis> to compute the arithmetic mean and standard deviation of the parameter from the values extracted from the various log files. These will be displayed in the header of the report. Clicking on the "Fit Einstein temperature" button will tell B<Artemis> to fit sigma^2 data to a model consisting of a single frequency oscillator plus a constant offset. The report header will then contain the best fit values and uncertainties for the characteristic temperature and constant offset. This calculation will only happen is the figures of merit for the selected log files are temperatures and the best fit values for the chosen parameter are reasonable sigma^2 values. This function makes a series of checks on the figures of merit and best fit values to determine if they seem to be data appropriate for this calculation. These heuristics can be tuned by setting parameters in the logview section of the preferences dialog. The final item in the context menu that is displayed when right clicking on an item in the log files list is an option to restore that fitting model. Among the information that is saved every time a fit is made is a complete description of the fitting model, including which data file is being fit, the complete list of B<Feff> path used, and all fitting, data, and path parameters. This feature allow you to revert B<Artemis> to the state it was in when a past fit was made. When you do this reversion, B<Artemis> will clear out the contents of the Data and Paths List and then recreate the project in the form of the selected fitting model. This is more that just a change of parameter values. B<Artemis> keeps track of all data and B<Feff> paths used throughout the course of the project and can restore even fits that are significantly different from the current fit. =over 5 =item L<Back to the main document|artemis> =back ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_feffinp.pod������������������������������������0000644�0001750�0001750�00000002246�10234262725�023614� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: The FEFF Input File B<ARTEMIS> - The B<FEFF> input file This page displays the B<Feff> input data, which includes some control parameters and a long list of atomic coordinates. This page is no more sophisticated than a text box which serves as a primitive editor and a button at the bottom for running B<Feff>. Explaining B<Feff> is beyond the scope of this document. When B<feff> is finished, you will presented with a dialog asking how many paths to import. The choices are none, the first path, the first 10 paths, and all paths. The number in the third option is configurable in the preferences dialog. Should you ever need to rerun B<Feff> after starting a project, "none" is usually the right answer. The other options may result in one or more paths being defined twice in the project -- a confusing situation. If B<Feff> fails to run to completion, B<Artemis> will try to recognize the problem and post a suggestion for how to solve the problem. If B<Artemis> does not recognize your problem, explain it Bruce so he can add that problem to B<Artemis>'s database of troubleshooting solutions. =over 5 =item L<Back to the main document|artemis> =back ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_gds.pod����������������������������������������0000644�0001750�0001750�00000030042�10301127001�022725� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: Guess, Set, Def Parameters B<ARTEMIS> - Guess, set, def parameters This page is used to define the parameters of the fitting model. In B<Artemis> there are six kinds of parameters: =over 4 =item B<Guess> Guess parameters are the ones that are optimize during the course of the fit to best-fit the theory to the data. =item B<Def> Def parameters are typically expressed as math expressions which may be functionally dependant upon other parameters. These math expressions are updated throughout the course of the fit. As the guess parameters are update, so are the def parameters. =item B<Set> Set parameters are evaluated at the beginning of the fit and not updated throughout the fit. This is the main difference between def and set parameters. Set parameters can be numbers or math expressions. =item B<Restraint> Restraints are math expressions which, like def parameters, are updated throughout the course of the fit, but which take on a special role in the fit. A restraint is evaluated and added in quadrature to the evaluation of the chi-square parameter. A restraint, therefore, can be used to incorporate a a bias in the fitting result towards a piece of prior knowledge about the physical system. See the B<Ifeffit> for a complete discussion of restraints. =item B<Skip> Skip parameters are maintained in the project but are not used in any capacity in the fit. The point of a skip parameter is to maintain but not use a complicated parameter with a complicated math expression. =item B<After> An after is similar to a def parameter in that it may be a math expression dependent upon other parameters. An after is not, however, a part of the fitting model. Instead it is a parameter that will be evaluated upon completion of the fit using the best fit values. The list of after parameters will be reported in the log file. Using an after parameter anywhere in your fitting model will result in Artemis reporting an error in the model. Afters can depend upon other afters, but you should take care in with the order that the afters appear in the list. The after parameters will be evaulated only once after the fit, thus circular or out-of-order dependencies will not be resolved. =back The Guess, Def, Set page is divided into two sections. At the top is a listbox containing the list of all defined parameters. At the bottom is the edit area which contains the controls used to establish the parameters. =head2 The parameter listbox This area contains a four-column list of all the parameters defined in a project. The left-most column counts the parameters. The second column contains a tag identifying the type of the parameter. The third column contains the parameter name. The right-most column contains the parameter's math expression. Parameters are coded by color and by the tag in the second column. Guess parameters are written in purple text and have the "g:" tag. Def parameters are written in green text and have the "d:" tag. Set parameters are written in black text and have the "s:" tag. Restraints are written in pink text and have the "r:" tag. Skip parameters are written in grey text and have no tag. After parameters are written in blue-grey text and have the "a:" tag. There are a large number of mouse clicks and key sequences that serve a purpose in the listbox: =over 4 =item 1. A left mouse click selects a parameter and displays it in the edit area. =item 2. A double click of the left mouse button selects a parameter, displays it in the edit area, and prompts you for the parameter annotation. See L<Parameter annotations>. =item 3. A right mouse click selects a parameter, displays it in the edit area, and posts a contextual menu about that parameter. The menu has several items in it. The "Move" submenu is sued to reposition the current parameter in the list. The "Make" submenu serves to change the type of the parameter. The "Copy" item will replicate the anchored parameter, appending a few characters to the end of its name. The "Build restraint" item is discussed below. The "Annotate" menu item prompts for the parameter annotation. The "Find" menu item will search through all parameter and path parameter math expressions and show you how that parameter is used in the project. The "Grab" menu item is only enabled for guess parameters and will insert the best-fit value from a fit as the value for that parameter. Finally the "Discard" menu item will remove that parameter from the list after prompting for confirmation. =item 4. Control-d will define the parameter in the edit area. =item 5. Control-g will grab the current parameters best-fit value from a fit. =item 6. Control-e will show the editing area if it is hidden. =item 7. Control-k and control-j will move the selection up and down in the list. Note that these two key-sequences serve to move the anchor up and down in the Data and Path List when the Guess, Def, Set page is not showing. =item 8. Control-n will clear the selection and focus on the parameter name entry box so that you can create a new parameter. =item 9. Control-y will prompt you to then hit any of the g, d, s, r, k or e keys to set the type of the parameter. This is only way of setting the parameter type that does not involve the mouse. =back =head2 Extended selection Multiple items in the list of parameters can be selected using the control-click, shift-click, and click-drag sequences described for the Data and Paths List and for the log viewer. Only the anchored list item (i.e. the one surreounded by a dashed line and displayed in the edit area) can have its name and math expression edited. The advantage of extended selection is that certain of the context menu options discussed above in item #3 can operate on many parameters at once. By doing extended selection then clicking the right mouse button somewhere in the selected region, the context menu will be posted with options for the group of selected parameters. Currently, groups of parameters can have their types set and can be discarded in this manner. If you right-click outside the selected region, the extended selection will be cleared and the parameter clicked on will be anchored and selected. =head2 The edit area There are three rows of controls in the edit area. The top row has two entry boxes. The smaller one on the left is for entering the name of the parameter. The larger one on the right is for entering the parameter's math expression. Below the entry boxes are a set of five radiobuttons for selecting the type of parameter being edited. At the bottom of the edit area are five buttons for acting upon the parameter being edited. The "Undo edit" button clears the entry boxes and discards whatever changes were just made. The "New" button is used to define a brand new parameter. It clears the entry boxes, unselects parameters in the listbox, and gives focus to entry box for entering the parameter name. The "Grab" button becomes enabled after a fit is run. It inserts the best-fit value for a guess parameter. The "Discard" button deletes a parameter from the list. A dialog pops up confirming deletion. Finally, the "Hide" button removes the edit area from view to allow more parameters to be visible in the listbox. When the edit area is hidden, it is replaced by a button for restoring the edit area. Here are the details of the behavior of these controls: =over 4 =item 1 Hitting return in the parameter name entry box defines the parameter, inserts or updates it in the listbox, and puts focus on the math expression entry box. If a math expression has not yet been defined, the parameter will be defined as 0. =item 2 Hitting return in the math expression entry box defines the parameter, inserts or updates it in the listbox, and leaves focus on the math expression entry box. =item 3 Clicking on any of the radiobuttons defines the the parameter, inserts or updates it in the listbox, and leaves the focus unchanged. =back =head2 Parameter annotations An annotation is a short text string that is associated with the parameter. This string is written to the echo area whenever the parameter is selected in the listbox on the Guess, Def, Set page. The purpose of he annotation is to write a little hint about the role played by the parameter in the fiting model. If a guess parameters has no annotation when a fit is run, its annotation will be generated automatically. The automatic annotation for a guess parameter is its best fit value +/- its error bar. The automatic annotation for a def, after, or restrain parameter is its evaluated value after the fit. =head2 Building restraints One of the items in the context menu displayed when right-clicking on a parameter is for building restraints based on guess or def parameters. This tool provides a dialog for constructing one particular type of restraint -- the type that coerces a parameter to stay within a boundries for its value. The dialog prompts for a minimum and maximum value and for a term called the "amplifier". The math expression constructed is this one: restrain param_res = penalty(param, min, max) * amp The penalty function evaluates to 0 when C<param> is between C<min> and C<max>, to C<abs(min-param)> when C<param> is less than C<min>, and to C<abs(param-max)> when C<param> is greater than C<max>. This is added in quadrature to reduced chi-square as the fit is evaluated. The amplifier term determines the magnitude of the penalty. A large value for C<amp> will force the fitted value of C<param> not to stray too far outside its bounds. A small value will allow the fit more freedom to let C<param> deviate from your initial guess. See the B<Ifeffit> FAQ, question 8.1 for more discussion of restraints, including discussion of other ways to set restraints that do not involve the C<penalty()> function. A cautionary note: restraints are not always appropriate. As an example, if a fit is returning a negative value for sigma^2, it may not be appropriate to apply a stiff restraint as a way of forcing that sigma^2 to be a value that you expect. Often, a negative sigma^2 is indicative of some other problem in the fitting model such as excessive structural disorder, a coordination number that is forced to be too small, the incorrect atomic species for a backscatterer, or some such. Using a restraint on sigma^2 in a case like this would not fix the problem. Quite the opposite, it might foster a false sense of accomplishment by "fixing" the sigma^2 "problem" without actually addressing the actual problem in the fitting model. =head2 Highlighting There is an option in the GDS menu for highlighting parameters. This prompts you for a text string. Any parameter names or math expressions that match that string will be marked with a green background. This is particularly useful for large parameter lists. The text string is interpreted as a perl regular expression and so any valid perl metacharacters can be used. (This includes regular expressions using C<(?{ code })> and other similar constructions, a practice the author of B<Artemis> does not recommend, but does not prevent.) =head2 Importing and exporting text files For large, complex fitting models, it may be convenient to edit the parameter list with a text editor or even to write a program which generates the parameters and writes them to a text file. In that case, it is convenient to be able to import and export a textual respresentation of the parameter list. These files are of a simple format. Any line like these: guess a 5 set b 6 def c a+b can imported to and exported from the Guess, Def, Set page via the GDS menu. In an imported file, any line beginning with any of C<guess>, C<def>, C<set>, C<restrain>, C<after>, or C<skip> will be imported as a parameter. The second word on the line will be taken as the parameter name and the remaining words on the line will be concatinated to form the math expression. On export lines will follow this format: type name = math_expression Very little error checking is performed upon import to verify that the parameter is defined sensibly, so use this feature with caution. =over 5 =item L<Back to the main document|artemis> =back ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_plot.pod���������������������������������������0000644�0001750�0001750�00000012650�10234262725�023155� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: Plotting Data B<ARTEMIS> - Plotting data Plots in B<Artemis> are made using the selected items in the Data and Paths List, which are the ones highlighted in orange. See L<the main document section|artemis> for an explanation of how to selected items for plotting. At the top of the plot panel are three big, red buttons. One is for making a plot in k-space, one is for R-space, and the third is for q-space (i.e. back-transformed k-space). =head2 k-Weighting Below the plot buttons are a set of radiobuttons for setting the k-weight to use in the plots. The k-weight chosen will be used to weight a plot in k-space or to weight data for Fourier transforming. The same k-weight is used for each selected item. The button marked "kw" needs some explanation. When this button is chosen, the k-weight to use in the plot will be determined from the data being plotted. If the arbitrary k-weight enabled for the data set,the value for the arbitrary k-weight will be used, other wise the smallest k-weight value enabled will be used. There are two reason to use the "kw" button. One is to plot using your arbitrary weight. The other is to make a plot of two or more data sets using a different k-weight for each data set. Note that these k-weight controls are unrelated to the controls which set the k-weight used in the fit. K-weighting for fitting and plotting are controlled independently. =head2 Selecting What Gets Plotted Below the k-weight radiobuttons are menus for choosing which part of the complex functions C<chi(R)> or C<chi(q)> to plot. Plots involving multiple parts of the complex functions (e.g. real+envelope) are not currently possible. Below these menus are three checkbuttons used for plotting the Fourier transform window, the background function, and the residual. If the window button is pressed, the appropriate window function will be plotted in any plot. The background and residual functions are only plotted if one of the selected items is a fit. The background will only be plotted if a background corefinement was made for that fit. If a fit is not among the selected items, the background and residual will not be plotted. Note that a plot with more than one selected fit may be quite confusing if the background or residual buttons are depressed since the background and residual will be plotted for each fit. The ranges over which the plot will be made in the three spaces are controlled by the three sets of entry boxes. =head2 Extra Plotting Features The two additional tabs in the plotting panel contain the controls for the following utilities: =head3 Indicators Indicators are vertical bars that can be placed at user-chosen locations in k-, R-, or q-space. These indicators will get displayed every time a plot is made. The idea is that indicators are a guide to the eye, drawing attention to a place of interest as the data being plotted changes. Indicators selected in either k- or q-space will be plotted in both k- and q-space, but not in R-space. Likewise, indicators selected in R-space will not be plotted in k- or q-space. Several characteristics of the indicators, including the number, the linetype, and the color, can be set in the Plot section of the preferences dialog. The indicators play well with each of the plotting options described below. =head3 Stacking Stacking refers to a vertical displacement the various traces. This is most useful for plotting the various path contributions in k-space, but is sometimes useful in other kinds of plots as well. Stacking requires three parameters which are set in the stacking notecard. The first control is series of radio buttons for choosing whether stacking happens in k-space, always, or never. If the k-space option is chosen, then q-space plots of the real or imaginary parts will also be stacked. (Basically, the "k-space" choice refers to any wiggly function of wavenumber.) The other two controls set the initial offset value and the increment between staces. =head3 Inverting Inverting is a useful tool for displaying the path contributions in C<|chi(R)|> plots. When this is selected, the C<|chi(R)|> from any paths included in the plot will be multiplied by -1 so that they stick down below the zero-axis. Hopefully this kind of plot help reduce clutter while still helping to show which paths contribut where. The radiobuttons on this notecard allow you choose between never inverting, inverting C<|chi(R)|>, or inverting both C<|chi(R)|> and C<|chi(q)|>. The real and imaginary parts in R- or q-space are never inverted. C<chi(k)> is also never inverted. Inverting is turned off whenever stacking is selected and would effect the current plot (i.e. you cannot stack and invert at the same time). =head3 Data set offsets This feat ure is useful for multiple data set plots. This is similar to stacking in that the parameter denotes a vertical offset for use i the plot. Each trace associated with a particular data set is plotted at the same lavel, but the data sets will be offset by the amount specified by this control. This provides a way of simultaneously visualizing all parts of a multiple data set fit. Negative values are recommended, with a negative offset, the traces will be plotted in the same order from top to bottom as in the plot legend. Stacking is disabled when data set offsets are used. Inverting is used with data set offsets, although I think this results in confusing plots. =over 5 =item L<Back to the main document|artemis> =back ����������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis.pod��������������������������������������������0000644�0001750�0001750�00000017245�11153037473�022125� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 NAME B<Artemis> - interactive EXAFS data analysis =head1 DESCRIPTION B<Artemis> is a program for analyzing EXAFS data using theoretical standards from B<Feff>. B<Artemis> includes interfaces to B<Atoms> and B<Feff> as well as forms for defining parameters and applying those parameters to the paths from the B<Feff> calculation. B<Artemis> uses C<chi(k)> as it's input. It does not handle any data processing chores, such as converting raw data to C<mu(E)> or doing background removal. B<Artemis>'s sister program B<Athena> is the data processing program. =head1 SYNOPSIS B<Artemis> is a graphical and interactive program written in the perl programming language, using the Tk display engine, the B<Ifeffit> EXAFS library, and the PGPLOT plotting library. (See below for a list of relevant URLs.) B<Artemis> helps you organize all aspects of a fitting project, including running the B<Feff> calculation, settings parameters for the Fourier transform and fitting of the data, parameterizing the paths from the B<Feff> calculation, running the fit, and plotting the results. The B<Artemis> window is divided into three panels. The largest panel is the space where most of the work happens. Its content is model and depends on the state of the Data and Paths List. This list is in the center, skinny panel. The other skinny panel contains the controls the are used to specify how plots are made. At the top of the window are the menubar and the project bar. The project bar displays the name of the current project file. It also contains an indicator that tells you if the project has been modified since the last time it was saved. Clicking on the modified indicator will save the project (just like C-s or the "Save project" item in the File menu). At the bottom of the screen is the echo area, where B<Artemis> writes all sorts of helpful messages as you use the program. The Data and Paths list contains a tree-like list of all of the objects that can be manipulated as you use B<Artemis>. When the program starts, two such items are displayed. As you run B<Feff> calculations, import B<Feff> paths and other data sets, and run fits, more items are added to this list. In total, there are five kinds of entries in this list, each of which controls a diffferent aspect of B<Artemis>. These five kinds of list entries are: (1) fitting parameters, (2) data, (3) fits, (4) B<Feff> calculation, or (5) B<Feff> path. When you click on an item in the Data and Paths List, that item will be "selected" and "anchored". A selected item is highlighted in orange. An anchored item is outlined with a dashed line. Only one item can be anchored. 0, 1, or more items can be selected. The anchored item determines the mode of the large panel. For instance, when the "Guess, Def, Set" item is anchored, the main panel will display a page used for setting the fitting parameters. When a data item is anchored, the main panel will display a page for setting Fourier tranform parameters, the fitting range, and other parameters associated with the data. Many functions in B<Artemis> depend upon the mode of the main panel. Some features are available only in certain modes. Each of the modes is described in its own document section. See L<SECTIONS OF THE DOCUMENT>. Plots in B<Artemis> are always made using the selected items. To plot, for example, data, a fit, and several individual paths, it is necessary to select each of those items. Many other functions in B<Artemis> also work on the set of selected items. Anchoring and setting paths is usually done by using the mouse in the Data and Paths List, although there are several other ways of changing the anchor and selection using the mouse or the keyboard. Here is a list of mouse events useful in the Data and Paths List: =over 4 =item B<Left mouse button> Clicking the left mouse button will clear all selections then select and anchor the item clicked. The main panel will display the page apporpriate to the anchored item. =item B<Center mouse button> Clicking the center mouse button will anchor the item clicked without changing the selection. The main panel will display the page apporpriate to the anchored item. =item B<Right mouse button> Clicking the right mouse button will anchor the item clicked without changing the selection. It will also post a menu of functions appopriate to the item clicked. These menus are the same as the menus in the menubar at the top of the window. The main panel will display the page appopriate to the anchored item. =item CB<ontrol key + left mouse button> Clicking the left mouse button while holding down the control key will add the item clicked to the group of selected items. The anchor is not changed. =item B<Shift key + left mouse button> Clicking the left mouse button while holding down the shift key will select all items between the anchor and the item clicked, inclusively. The anchor is not changed. =item B<Left mouse button + mouse drag> Clicking the left mouse button then dragging the mouse while holding down the button will select all items that you drag the cursor over. The item initially clicked will be anchored and the main panel will display the page appopriate to the anchored item. =item B<Control-k, Control-j> Hitting the k or j keys while holdong the control key will move the anchor to the previous or next item in the list without changing the selection. The main panel will display the page appopriate to the anchored item. These two key sequences, behave differently when the Guess, Def, Set item is anchored. See L<The Guess, Def, Set page|artemis_gds> for details =item B<Control-l> Hitting the l key while holding down the control key will put focus on the Data and Path List. This allows you to navigate the list using the arrow keys. =back The color and font of the text in the Data and Paths List indicates the status of each item. Any item written in black, upright text is an item that can be plotted. When a data set or B<Feff> path is excluded from the fit, it will be written in brown text. The Guess, Def, Set item and the B<Feff> calculation items are written in italic text. The italic text indicates items that cannot be plotted. Although these non-plotable items can be selected, they will be ignored when a plot is made. =head1 SECTIONS OF THE DOCUMENT =head2 Modal views in the main window L<The data parameters|artemis_opparams> || L<The Guess, Def, Set page|artemis_gds> || L<The B<Atoms> page|artemis_atoms> || L<B<Feff> and it's input file|artemis_feffinp> || L<The B<Feff> interpretation page|artemis_intrp> || L<Paths and path parameters|artemis_path> || L<The log viewer|artemis_logview> || =head2 Input and Output L<Importing B<Athena> project data|artemis_athena> || Output files || B<Artemis> project files || =head2 Features of B<Artemis> L<Plotting in B<Artemis>|artemis_plot> || Palettes || Using the Data and Paths List || L<The edit math expression dialog|artemis_editme> || L<Quick first shell theory|artemis_afs> || The Menubar || The preferences dialog || =head1 REFERENCES Here are the relevant URLs: =over 4 =item IFEFFIT http://cars.uchicago.edu/ifeffit =item PGPLOT http://www.astro.caltech.edu/~tjp/pgplot/ =item Perl http://www.perl.com =item perl/Tk http://www.lehigh.edu/~sol0/ptk/ =back =head1 MISSING FEATURES You betcha! =head1 WHAT'S IN A NAME? B<Artemis> was the goddess of the hunt, an apt metaphor doing EXAFS analysis. B<ART>emis is also a pun on the nature of EXAFS analysis that works in English and in the romance languages. =head1 AUTHOR Bruce Ravel <bravel@anl.gov> (c) 2001 - 2006 http://cars.uchicago.edu/~ravel/software/ Ifeffit is copyright (c) 1992 - 2006 Matt Newville newville@cars.uchicago.edu http://cars.uchicago.edu/ifeffit/ �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/makedocs�����������������������������������������������0000755�0001750�0001750�00000000736�10532642555�021471� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/bin/sh files=`ls *.pod | cut -d . -f 1` rm -f pod2htmd.tmp pod2htmi.tmp for f in $files; do echo "converting $f" pod2html --css=../pod.css --htmlroot=. --podpath=. --infile=$f.pod --outfile=intermediate.html sed 's/<!-- INDEX BEGIN -->/<div class=index>/' intermediate.html | \ sed 's/<!-- INDEX END -->/<\/div>/' > $f.html rm -f intermediate.html done perl combine_pod.pl $files pod2pdf --podfile letter artemisdoc.pod mv artemisdoc.pod.pdf artemis.pdf ����������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_opparams.pod�����������������������������������0000644�0001750�0001750�00000020250�10234262725�024014� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: The Data Page B<ARTEMIS> - The data page The data page is displayed in B<Artemis>'s main panel when a data item is anchored in the Data and Paths List. See L<the main document section|artemis> for an explanation of anchoring and selecting items in the Data and Paths List. The data page is divided into five sections. At the top is a box containing the title lines associated with these data. These are read from the input data file, but can be edited at any time by the user. When the data are written to output files, the contents of this box are written as headers. Below the titles box is the name of the data file that was imported. Below that are four boxes containing groups of related controls. =head2 Data toggles This box contains three toggles that control certain aspects of the fit. The first two are only relevant in a multiple data set fit. When setting up a project containing a multiple data set fit, it is sometimes useful to exclude an entire data set from the fit without deleting it from the project. This can be done with the first toggle. When a data set is excluded, it and all items beneath it are shown in brown text in the Data and Paths List to indicate that they have been excluded from the fit. After the fit is complete, B<Artemis> wants to show off her handiwork and display a plot of the data and the just-finished fit. In the case of a multiple data set fit, you might have a preference about which data set gets plotting. Click this toggle on for your prefered data set. The third toggle tells B<Artemis> to do a corefinement of the background spline when it performs the fit. This corefinement is, effectively, the same operation that was performed by B<Athena> to remove the background from the data. The C<rmin> parameter serves the same purpose as B<Athena>'s C<rbkg> parameter. When the fit is performed with the background corefinement, a spline is used to fit the Fourier components of the data below C<rmin> and the B<Feff> paths are used to fit the Fourier components between C<rmin> and C<rmax>. The number of parameters used to determine the spline is the number of independent points in that portion of the data: C<2*delta_k*delta_R/pi>, where C<delta_k> is the range of the Fourier transform and C<delta_R> is the range between 0 and C<rmin>. The advantage of doing the background corefinement, other than the possibility of making the fit look nicer at low R, is that correlations between the background parameters and the fitting parameters can be measured. =head2 Fourier transform and fitting parameters This box contains the controls used to set the ranges of the forward Fourier transform and of the fit. The fit range is also used as the backward Fourier transform range when a plot is q space is made. See L<Pluck buttons> for a discussion of the little quare buttons marked with a blue x. Other controls are used to set the functional forms of the Fourier transform window used in k and R. The widths of the sills of those functions are set usng the entry boxes labeled C<dk> and C<dr>. =head2 k-weight parameters The controls in this box are used to set the values of k-weight to be used in the fits. There are togles for turning on k-weight of 1, 2, or 3. There is also a toggle for specifying an arbitrary value of k-weight. These are the k-weight values used in the fit but not the k-weight used to plot the data. These two purposes of k-weight are handled independently by B<Artemis>. See L<Plotting in Artemis|artemis_plot> for a discussion of the plotting k-weight controls. People sometimes get confused by the concept of multipl k-weights for fitting. The prupose of choosing a low or high value for k-weight is to attempt to emphasize either the low- or high-k end of the data. Because different regions of the data are sensitive to different kinds of parameters, one might choose a low or high value to increase the precision of measurement of certain parameters. Doing multiple k-weight fits is a sort of compromise -- a way of emphasizing both ends of the data in the fit. The fit is determined by minimizing a quantity called chi-square. Chi-square is evaluated by summing the squares of the difference between the data and the theory. Since the FT is complex, there is a real part and an imaginary part. So chi-square is proporitional to: / \ sum < Re[ data(R) - th(R) ]^2 + Im[ data(R) - th(R)]^2 > R \ / In a multiple k-weight fit, there are simply more terms in the sum. Let's take a kw=1&3 fit as an example. This summation is made for the kw=1 data and theory. B<And> the summation is made for the kw=3 data and theory. The summations are added together and the full sum is used to evaluate chi-square. At the end of the day, there is only one set of guess parameters that have been optimized by the fit. These guess parameters along with the set parameters are used to evaluate the def parameters and the path parameters. The path parameters are used to evaluate the exafs equation for each path. The exafs equations for the paths are summed up to make the best-fit theoretical C<chi(k)>. You have a data C<chi(k)> and a best-fit C<chi(k)>. Those can then be plotted however you like -- even using a k-weight that was not used in determining the fit. =head2 Other parameters The last box contains several controls that did not fit into theother boxes. There is a menu for selecting the fitting space. You can choose to fit the data in any of k, R, or q space. The default is to fit in R. Epsilon is the uncertainty used to evaluate chi-square. Normally it is fine to let B<Artemis> use the default value (which is determined from the RMS value of the data between 15 and 25 angstroms in R-space). In some situations, you may find it useful to explicitly set a value for epsilon. After the fit, B<Artemis> writes a log file documenting the fit. Among the information in that log file are the correlations between all the fitting parameters. You can set the level below which B<Artemis> will exclude a correlation from this report. Finally, there is a menu for selecting the path to use for phase corrected plots. This menu contains the first five paths from each B<Feff> calculation used with the data set. When a path is selected for phase corrected plots, the full phase shift of that path -- both the central atom and scattering atom portions -- will be subtracted from anything that is Fourier transformed before it is plotted. If a path is selected for phase correction and you make a plot of, say, the data, the fit, and several paths, the selected phase shift will be subtracted from each item before it is plotted. Phase correction is for plotting only. Fits are always done on non-phase-corrected data. =head2 Pluck buttons Several of the controls on this page a have a small button with a blue x next to them. These are called pluck buttons and are used for grabbing values from the plot window. When you click on one of these buttons, a prompt will be written to echo area asking you to click on a pointin the plot. When you do so, the value that you clicked on will be inserted into the entry box adjacent to the pluck button. B<Artemis> is careful not to let you pluck a k-value from a plot in R, or vice versa. =head2 Context menus As you pass the mouse over labels on the data page, the text under the mouse will change color. This color change is an indication that mouse clicks will do something. A left mouse click on one of these labels will cause a brief description of that parameter to be displayed in the echo area. Many of these descriptions also suggest reasonable values for the parameter. Clicking the right mouse button on one of the labels will post a context menu of useful function. One such function is restore that parameter to its default value. If you have a muliple data set fit, the other menu options allow you to constrain the parameter between data sets. The labels at the top of the boxes are all sensitive to the left mouse button. The labels atop the Fourier transform and fit range box and the k-weights box are also sensitive to the right mouse click. =over 5 =item L<Back to the main document|artemis> =back ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_atoms.pod��������������������������������������0000644�0001750�0001750�00000015774�10273770367�023345� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: ATOMS, The Crystallographic Front End to FEFF B<ARTEMIS> - B<ATOMS>, The Crystallographic Front End to B<FEFF> The purpose of B<Atoms> is to generate a C<feff.inp> file from crystallographic data. The hard part of making a C<feff.inp> file is creating the long list of atomic coordinates. B<Atoms> thus makes the hard part of running B<Feff> easy, at least for crystalline matrials. This page can be used to create input data for B<Atoms> from scratch. It will also be used to display crystallography data imported from an C<atoms.inp> file or a CIF file. To import an C<atoms.inp> file or CIF file, use the normal file import dialog. =head2 The title box At the top is a text box for entering title lines identifying the crystallographic data. These lines will be written to the C<feff.inp> file and to the top of the B<Feff> interpretation page. This is a good place to cite the literature reference or to provide other important information about the crystal. =head2 Crystal parameters To the left side of the page are entry boxes for entering space group, lattice constants, and lattice angles of the crystal. A space group must always be provided. B<Atoms> is very flexible about how the space group symbol is entered. You can use the Hermann-Maguin or Scheonflies symbols or the index of the space group from the International Tables. The algorithm that interprets the symbol is insensitive to white space and capitalization -- C<P m -3 m> and C<PM-3M> are interpreted the same. For complete details about how the symbols are interpreted, see the B<Atoms> docuemntation on Bruce's web site. Lattice constants are entered in units of Angstroms, angles are entered as decimal numbers in degrees (and not in arc minutes -- i.e. 89 and a half degrees is entered as 89.5 rather than 89'30"). Many space groups have symmetries that make some lattice angles and constants the same. In those situations, it is only necesary to fill in the essential values. For instance, a cubic space group only requires a value for the C<a> constant. B<Atoms> will know to set the other lattice constants the same and to set the angles to 90 degrees. For lower symmetry groups, you must provide all the necessary information. Below the lattice constants are entry boxes for C<Rmax> and the shift vector and a menu for selecting the absorption edge of the B<Feff> calculation. C<Rmax> is the radial extent of the cluster that will be written to the C<feff.inp> file. Some space groups are given in the International Tables with two different origins -- i.e. the origin is placed at sites with two different point symmetries. The fractional coordinates of the sites are different for the two different settings of the crystal. In those cases, B<Atoms> requires that you use a particular one of the two choices. If your input data has used the other origin choice, it should be fairly obvious. In that case, coordination numbers and distances to the coordination shells will usually be obviously wrong. When you use one of the space groups for which two origin choices exist, B<Artemis> will issue a warning. If you suspect that the wrong origin choice has been used, insert the values for the shift vector that were reported in the warning message. On occassion, crystals are reported in the literature using origins other than the standard one used in the International Tables. A famous example is germanium oxide. Here is the crystal data for GeO2: title GeO2 (hexagonal) space p 32 2 1 a=4.98502 c=5.64800 rmax=6.0 core=Ge shift 0 0 0.66667 atoms Ge 0.4513 0.0 0.0 O 0.3969 0.3021 0.0909 For some reason, the crystallography reference for this material uses an origin that is shifted by 2/3 in the z direction relative to the origin used in the International Tables. To get B<Atoms> to compute this structure correctly, the shift vector given above must be used. =head2 The atoms list To the right side of the page is the list of unique crystallographic sites. As new sites are created, they are inserted into the list. The sites are not edited directly, instead the editing area at the bottom of the screen is used and the list of all sites is displayed here. This works much the same as the Guess, Def, Set page. To edit a site, left-click on its entry in the list. It's element symbols, coordinates, and site tag will be displayed in the edit area. A right click on a site in the list will post a context menu with several functions that can be perfromed on that site. You can re-order the list using the "Move" menu item. A site can be copied and the copy added to the list using the "Copy" menu item. The "Discard" menu item completely removes the site from the list. The list supports extended selection. When many sites are selected (i.e. highlighted in yellow), the "Discard" menu item will work on all the selected sites. Sites can also be reordered using the keyboard. C<Alt-k> and C<Alt-j> can be used to move the selected site up or down in the list. =head2 The edit area At the bottom of the page is the collection of widgets used to actually create and edit unique crystallographic sites. The element box is used to insert the two-letter element symbol for the site. The site will not be created if this is not a valid symbol. The tag can be any 10-letter string used to identify the site. The tag is used to differentiate sites that contain the same element. The boxes for the C<x>, C<y>, and C<z> coordinates can be filled with floating point numbers or simple fractions. That is, C<0.5> and C<1/2> are both acceptable. These coordinates are fractional positions in the unit cell and are not Cartesian coordinates. Once you have created all sites in your crystal, click the "Run Atoms" button. This will process the crystallographic data, create the C<feff.inp> file, display the C<feff.inp> page. =head2 Atoms template files The C<feff.inp> data that is generated when the "Run Atoms" button is pressed is determined by the contents of a special template file. B<Artemis> is distributed with a number of template files serving different purposes. The structure of the C<feff.inp> data is set by the value of the "atoms->template" preference. The default value is "feff", which tells B<Artemis> to use the template file suitable for running B<Feff6>. If you want to run some other version of B<Feff>, you should set the "atoms->template" preference variable to the appropriate value. Templates are provided with B<Artemis> for writing B<Feff7> and B<Feff8> input files. B<Feff8> input files can be written which are suitable for XANES or non-self-consistent EXAFS calculations. Sometimes, it is useful to modify template files for writing out specialized C<feff.inp> data. If these modified template files are placed in C<~/.horae/atp/> (unix) or C<C:Program Files\Ifeffit\horae\atp> (windows), B<Artemis> will be able to find them. =head2 Final note A full explanation of how the B<Atoms> algorithms works is beyond the scope of this document page. =over 5 =item L<Back to the main document|artemis> =back ����horae-071~svn536/lib/Ifeffit/lib/artemis.doc/combine_pod.pl�����������������������������������������0000644�0001750�0001750�00000001317�10532642555�022564� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl print "Constructing monolithic pod file\n"; my $regex = join("|", @ARGV); print $regex, $/; open POD, ">artemisdoc.pod"; open TOP, "artemis.pod"; my $found_back = 0; while (<TOP>) { next if (/=head1 SECTIONS OF THE DOCUMENT/); next if (/=item Modal views in the main window/); next if (/=item Input and Output/); next if (/=item Features of B<Artemis>/); unless (/^L.*($regex)\b.*\|\|/) { print POD; next; }; open SEC, "$1.pod"; $found_back = 0; while (<SEC>) { #($found_back=1), next if (/=back/ and not $found_back); #next unless $found_back; last if (/=over 5/); print POD; }; close SEC; }; close TOP; close POD; #rename 'artemisdoc.pdf', 'artemis.pdf' �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_intrp.pod��������������������������������������0000644�0001750�0001750�00000014503�10302452273�023325� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: Interpretation of the FEFF Calculation B<ARTEMIS> - Interpretation of the B<FEFF> calculation This page provides a concise overview of the B<Feff> calculation. At the top of the page is a summary of some of the statistics of the calculation. Below that is a chart showing the details of each path from the calculation. For each path, the degeneracy, the half path length and the amplitude factor are shown. The last column shows a tokenized summary of the scattering path -- this allows you to see at a glance which atoms were involved in the path. The information and context menus available on this page allow you organize, understand, and manipulate the paths in this B<Feff> calculation. Pretty much all functions involving the paths I<except> writing math expressions for the path parameters are available on this page. =head2 The interpretation chart The colors and fonts used in the chart convey information: =over 4 =item B<Bold, black font> These are paths that have been imported into the project and are included in the fit. =item B<Bold, brown font> These are paths that have been imported into the project but are excluded in the fit. =item B<Normal, black text> These are paths that have not been imported into the project but which are available to be imported. =item B<Normal, grey text> These are paths that are unavailable for importation into the project. These can be made available by re-running the B<Feff> calculation. After the B<Feff> run, it is best to choose the "import no paths" to avoid reimporting paths already in the project. After that, these paths will be written in normal, black text, indicating that they are available for import. =item B<Light brown background> The light brown background is used to indicate single scattering paths. =item B<Light blue background> The light blue background is used to indicate collinear or nearly collinear multiple scattering paths. =back =head2 Context menus There are interesting and useful context menus on every part of this page. These menus are available by right clicking. Right clicking anywhere in the text box at the top of the page will pop up a menu with options for viewing files from the B<Feff> calculation. Right clicking in the interpretation chart will post a menu of options relevant to the path on the line on which you clicked. Each of the four kinds of paths given by the four fonts described above has its own menu. For paths that are imported in the fit, the menu offers options for plotting the path, displaying that path's page, including or excluding the path in the fit, selecting or deselecting that path for plotting, making that path the default for evaluation of def parameters after a fit, displaying the text of the file containing the path, or discarding the path. The choices for including or excluding and for selecting or deselecting depend on the state of that path in the Data and Paths List. Also some options might be greyed out depending on the state of that path. For paths that have not been imported into the project, the context menu allows you to import the path with the option of displaying its page or leaving the display on the B<Feff> interpretation. For paths that are unavailable for import, a message saying so is posted when one of those lines is right-clicked. The interpretation chart allows for extended selection of lines in the chart. You can select additional paths by holding the control key while clicking with the left mouse button. Holding the shift key while left clicking selects all line between the anchor (the one outlined with a dashed line) and the one you click on. You can also click and drag to select all the lines you drag over. When more than one line is selected, the content of the context menu change to reflect functionality that makes sense for many paths. Extended selection in the interpretation chart is therefore a good way of including/excluding, selecting/deselecting, or plotting a large number of paths. The context menu that pops up when many lines are selected may be a little surprising. Its contents depend upon the state of the anchored line, which in this case is the one that you right-click on to post the menu. The options in the context menu will be suitable to the state of the anchored selection regardless of the states of the other selected lines. If you choose a menu item that does not make sense for some of the selected lines, those lines will be ignored. Here is a concrete example. Suppose that you select a number of lines, some of which are included in the fit and some of which have not been imported in the fit. If you then right click on one of the included paths, you will get options appropriate to included paths. If you then ask to plot the selected paths along with the data, the included paths will be plotted and the imported paths will be ignored. If, instead, you click on one of the paths that has not been imported yet, the context menu will give you the option of importing the selected paths. In that case, the paths that have already been imported will be ignored. =head2 Trouble shooting On occassion you might see that lines in the B<Feff> interpretation do not properly report on the contents of the path. When this happens, site tags are replaced by this string: C<E<lt>?E<gt>>. There are a couple common reasons you might see the C<E<lt>?E<gt>> tags: =over 4 =item 1. You have done some advanced voodoo with B<Feff>, editing the C<files.dat> or C<paths.dat> files then rerunning the last module to produce specialized output. =item 2. You have discovered a bug in the algorithm B<Artemis> uses to harvest information from the B<Feff> calculation. IN that case, you should send the C<feff.inp> file or the B<Artemis> project file to Bruce so he can fix the problem. =back Note that the appearance of the C<E<lt>?E<gt>> tags is probably not an indication that B<Feff> has misbehaved. The B<Feff> calculation has to run to completion and generate its normal output before this problem can manifest itself. The B<Feff> calculation is almost certainly usable to analyze the data. The B<Feff> interpretation page is B<Artemis>'s attempt to organize information about the B<Feff> calculation in some user-friendly format. That this organizational effort failed is not necessarily an indication that B<Feff> failed. =over 5 =item L<Back to the main document|artemis> =back ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_path.pod���������������������������������������0000644�0001750�0001750�00000010557�10234262725�023137� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: The Path Page B<ARTEMIS> - The path page The path page is displayed whenever a B<Feff> path is selected from the Data and Paths List. This page is used to establish the math expressions of the path parameters for this path. At the top of the page is a line identifying which B<Feff> calculation this path is from. Below that are three toggles. One is used to include of inlcude or exclude the path from use in the fit. There are many other ways in B<Artemis> to include and exclude paths other than to use this toggle. See L<The Feff interpretation page|artemis_intrp> and C<artemis_menubar> for more discussion of this. Also Control-t is the same as clicking this toggle. The second toggle is used to specify paths that you would like plotted after a fit (or sum of paths) is finished. By default, the data and the fit (or sum) is plotted after the fit (or sum) and no paths are plotted. Any paths selected for plotting will be added to the plot after the fit (or sum) is finished. The third toggle is used to set which path is the default path for evaluation of Def parameters after the fit. It is possible to write math expressions which evaluate differently for different paths. An example might be a math expression using the C<reff> parameter. For any such Def parameters, it is necessary to tell B<Artemis> which path should be used for the reporting of those parameters in the log file. The default is to use the first path listed in the Data and Paths List. Below that is a box which summarizes the path. This gives some statistics about the path as well as displaying a color-coded "map" of the scattering path. The central atom is always displayed in red text. Other atoms are in black text. The grey text shows the length and scattering angle of each leg of the path. In the case of a high-order multiple scattering path which has legs which have a non-zero Eulerian eta angle between them, the eta angle will be displayed as well. If that last sentence was gibberish, it suffices to know that paths of that sort are almost never observable in real EXAFS data. At the bottom of the page is the list of path parameters. This is the most important section of the page because it is here that the details of the fitting model are realized. There is an entry box for each of the various types of path parameters. The math expression approporiate for each parameter should be entered in the entry box. When a B<Feff> calculation is imported into B<Artemis>, a set of automatic parameters are generated, entered into the list on the Guess, Def, Set page, and entered into the path parameetr boxes for each path imported. The default behavior of B<Artemis> is to generate a set of parameters appropriate for a simple, single scattering, first shell fit. While it might be OK to immediately click the big green button, most fitting models will require substantial editing. The right mouse button serves many important purposes on the path page. Clicking the right mouse button anywhere in one of the entry boxes will highlight the word underneath the cursor and post a menu. The entries in the menu are for for defining the word as a parameter on the Guess, Def, Set page. For each parameter type there is the option of jumping or staying. In either case, the parameter is defined and added to the list on the GDS page. For jumping, the GDS page is then displayed. For staying, the current path page remains displayed. Right clicking on one of the path parameter labels will post a menu of functions related to defining path parameter math expressions. The "Edit" option will pop up a dialog used for entering a math expression and then optionally exporting its value to other paths. The "Clear" option doies just that. The various "Export" options are ways of constraining path parameters to be the same for other paths. The "Grab" options make the current path parameter the same as the path parameter in the previous or following path. The "sigma^2" label has some additional options. These insert the syntactically correct text appropriate to using either the Correlated Debye or single frequency Einstein models for the sigma^2 of the path. To enable the display of spaces for the C<dphase>, C<k_array>, C<amp_array>, or C<phase_array> path parameters, you must click on the "Extended path parameters" button in the Paths menu. =over 5 =item L<Back to the main document|artemis> =back �������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/make_doc�����������������������������������������������0000755�0001750�0001750�00000007172�11153037473�021443� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w use Getopt::Long; my ($all, $pdf, $html, $man, $text) = (0,0,0,0,0); GetOptions(all => \$all, pdf => \$pdf, html => \$html, text => \$text, man => \$man, ); ($pdf, $html, $man, $text) = (1,1,1,1) unless ($pdf or $html or $man or $text); ($pdf, $html, $man, $text) = (1,1,1,1) if $all; my $message = "\n-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-\n\n"; $message .= "Made the following document types:\n\n"; if ($html) { opendir D, "./" or die "could not read this directory\n"; my @list = grep {/pod$/} readdir D; closedir D; print "making html from "; foreach (sort @list) { my @parts = split(/\./, $_); my $command = sprintf "pod2html --htmlroot=. --podpath=. --outfile=%s.html --infile=%s.pod", $parts[0], $parts[0]; print "$_\n "; system $command; }; print $/; ## what the heck are these anyway??? unlink qw(pod2htmd.x~~ pod2htmi.x~~); $message .= " html pages artemis.html and artemis_*.html\n"; }; my @sections = (qw( opparams gds atoms feffinp intrp path logview artemis plot editme afs )); my $regex = join("|", sort(@sections)); if ($pdf or $man or $text) { print "Constructing monolithic pod file\n"; open POD, ">artemisdoc.pod"; open TOP, "artemis.pod"; my $found_back = 0; while (<TOP>) { next if (/=head1 SECTIONS OF THE DOCUMENT/); next if (/=head2 Modal views in the main window/); next if (/=head2 Input and Output/); next if (/=head2 Features of B<Artemis>/); unless (/^L.*(artemis_($regex)).*\|\|/) { print POD; next; }; open SEC, "$1.pod"; $found_back = 0; while (<SEC>) { #($found_back=1), next if (/=back/ and not $found_back); #next unless $found_back; last if (/=over 5/); print POD; }; close SEC; }; close TOP; close POD; }; if ($pdf) { print "Converting pod to latex\n"; use Pod::LaTeX; my $parser = Pod::LaTeX->new ( ); $parser->TableOfContents(1); $parser->StartWithNewPage(1); my $preamble = ""; map { $preamble .= $_; } (<DATA>); $parser->UserPreamble($preamble); $parser->parse_from_file ('artemisdoc.pod', 'artemisdoc.tex'); print "Running latex thrice\n"; system "pdflatex artemisdoc.tex"; system "pdflatex artemisdoc.tex"; system "pdflatex artemisdoc.tex"; rename "artemisdoc.pdf", "artemis.pdf"; $message .= " PDF artemis.pdf\n"; }; if ($man) { print "Making man page\n"; use Pod::Man; $parser = Pod::Man->new(section=>1); $parser->parse_from_file('artemisdoc.pod', 'artemis.1'); $message .= " man page artemis.1\n"; }; if ($text) { print "Making plain text page\n"; use Pod::Text; $parser = Pod::Text->new(); $parser->parse_from_file('artemisdoc.pod', 'artemis.txt'); $message .= " plain text artemis.txt\n"; }; if ($pdf or $man or $text) { # unlink "artemisdoc.pod"; }; $message .= "\n"; print $message; __DATA__ \documentclass{article} \usepackage{makeidx} \makeindex \begin{document} \thispagestyle{empty} %% \begin{center} %% \includegraphics*[width=0.7\linewidth]{images/artemis_logo} %% \end{center} \vspace*{\stretch{1}} \noindent\rule{\linewidth}{1ex} \begin{flushleft} \textsf{% {\Huge U}{\huge sing} {\Huge A}{\huge ARTEMIS }}% \end{flushleft} \vspace{2ex} \begin{flushright} {\Large Bruce Ravel} \\ {\large \texttt{bravel\char64anl.gov} \\ \texttt{http://feff.phys.washington.edu/\char126ravel/software/exafs/} } \end{flushright} \noindent\rule{\linewidth}{1ex} \vspace*{\stretch{2}} \clearpage \tableofcontents \clearpage ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_fitinfo.pod������������������������������������0000644�0001750�0001750�00000004432�10234262725�023634� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: The Fit Information Dialog B<ARTEMIS> - The fit information dialog =head1 Fit information dialog Part of the concept of a project in B<Artemis> is the ability to track changes to your data analysis as you change your fitting model. To this end, B<Artemis> is able to save information about every fit that gets made. As you do this work, you will, no doubt, collect a large number of past fits within your project. B<Artemis> helps you organize these fits by asking you to fill out a small form each time you begin a fit. =over 4 =item Label This is a short text string which will be displayed in the Data and Paths List. The default is to make a label which indicates: (1) whether a fit or a sum of paths is being made and (2) which fit in the sequence of fits this is. Of course, you can change this to any string which helps you remember which fit this is. =item Comment This is a longer text string which will be written to the log file and will also be inserted into the Comment section of the Properties palette. The purpose of this is to provide a concisem one-line description of the current fit. =item Figure of merit This is an number (either an integer or a real) that somehow describes the current fit. The default is to number of the current fit in the sequence of fits. When writing reports on the log viewer page, the reports will contain this number. When plots are made from those reports, these numbers will be used as the x-axis values. One example of how these might be used is in a project wherein you will fit a sequence of data taken at different temperatures. The figure of merit might then be the temperature of the data. That way, plots made from reports will be plots as a function of temperature. =back There are also two radio buttons on the fit information dialog which control whether a new slot will be created for the fit. That is, you can choose whether to insert a new entry in the Data and Paths List for this fit or instead to reuse the previous one. If you wish the fits to run without interaction with this dialog, set the general->fit_query parameter in the preferences to false. When this is false, the default values will always be used for the label, comment, and figure of merit. =over 5 =item L<Back to the main document|artemis> =back ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_athena.pod�������������������������������������0000644�0001750�0001750�00000003735�10370541351�023437� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: Importing ATHENA Project Data B<ARTEMIS> - Importing B<ATHENA> Project Data B<Artemis> has an interface for importing data directly from an B<Athena> project file. To use this dialog, just import an B<Athena> project file in the same manner you might import a column data file. B<Artemis> will recognize that it is a project file from B<Athena> and show this dialog. Each group from the B<Athena> project file is shown in the list on the left. Left-click on a group to select it. The selected group is plotted as indicated by the radiobuttons to the right of the groups list. Its header lines are displayed in the box above the plotting buttons. If this is the data group that you wish to analyze in B<Artemis>, click on the button labeled "Import this group". The B<Athena> dialog will close, the data will be imported and its data page will be shown. There is some choice as to how the fitting and Fourier transform parameters will be set when reading data from an B<Athena> project file. The default is to set these parameters for the new data group to the values speciried in the B<Athena> project file. The forward Fourier transform parameters from B<Athena> will be used as the initial values of forward transform parameters in B<Artemis>. The backward transform parameters from B<Athena> will be used as the fitting range in B<Artemis>. Finally the label from the groups list in B<Athena> will be used as the label in the Data and Paths List in B<Artemis>. Alternately, you can choose to use the "default" values. This is context dependent. For a new data, the defaults indicated by the Artemis preferences will be used. When replacing data, the values from the data being replaced will be maintained. In earlier versions of B<Artemis> it was necessary to have exported chi(k) data as a column data file from B<Athena> in order to use them in B<Artemis>. This can still be done but is no longer necessary. =over 5 =item L<Back to the main document|artemis> =back �����������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_editme.pod�������������������������������������0000644�0001750�0001750�00000005447�10234262725�023454� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: Editing Math Expressions B<ARTEMIS> - Editing math expressions The math expression editing dialog is a way of setting path parameter math expressions for many paths at once. It works on a given path parameter, e.g. it sets e0 or sigma^2 for many paths but does not touch other path parameters. This dialog is available in two different context menus. If you right click on a path parameter label on the path page and selection "Edit for many paths", then the dialog will pop up for editing that parameter. If you right click on an entry on the B<Feff> interpretation page and select the "Edit path parameters" cascade, then select a path parameter, the dialog will pop up for editing that parameter. =head2 Operation of the dialog The dialog is fairly simple. At the top is a text entry box for typing in your math expression. Below that are various radiobuttons for specifying how to apply the math expression to the various paths in your project. The options are: =over 4 =item 1. Add the math expression to every path in the current B<Feff> calculation. =item 2. Add the math expression to every path in the each B<Feff> calculation. =item 3. Add the math expression to every path in the each B<Feff> calculation associated with the current data set. =item 4. Add the math expression to selected paths (i.e. the ones highlighted in orange in the Data and Paths list). =back =head2 Tokens You can write your math expressions using token. Tokens are short character strings which will be replaced by path-specific information as the math expression is applied to each path. The tokens are: =over 4 =item C<%i> The path index from the B<Feff> calculation. This is actually computed from the name of the C<`feffNNNN.dat'> file from the B<Feff> calculation. For instance, if the file is C<`feff0029.dat'>, then C<%i> will expand to C<29>. =item C<%I> The path index from the B<Feff> calculation, padded to fill four characters. For instance, if the file is C<`feff0029.dat'>, then C<%I> will expand to C<0029>. =item C<%r> The effective path length (or C<reff>) from the B<Feff> calculation for the path. =item C<%d> The degeneracy of the path. =item C<%D> A template for the Debye function. This always expands to the string "debye(temp,thetad)" and may need be edited after the fact to use the correct variable names. This is offered because the author finds it hard to remember the order of the arguments to the Debye function. =item C<%E> A template for the Einstein function. This always expands to the string "eins(temp,thetae)" and may need be edited after the fact to use the correct variable names. This is offered because the author finds it hard to remember the order of the arguments to the Einstein function. =back =over 5 =item L<Back to the main document|artemis> =back �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/artemis.doc/artemis_afs.pod����������������������������������������0000644�0001750�0001750�00000005725�10234262725�022755� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������=head1 ARTEMIS: Automated First Shell Theory B<ARTEMIS> - Automated first shell theory Sometimes thinking about a fitting model is more than a problem merits. You just want a quick 'n' dirty stab at the first shell -- perhaps to measure the centroid of the distribution, perhaps to tell if a sample is 4- or 6-coordinated. Whatever. B<Artemis> is not extremely well suited to rapid-fire, first shell analysis. By design, B<Artemis> tends to force the user to slow down and think hard about every step. B<Artemis> is powerful, but she ain't simple. The quick first shell (QFS) theory tool is an attempt at addressing this shortcoming. It works like this: =over 4 =item 1. Import some data. Set the Fourier transform and fitting parameters to suitable values. Specifically, be sure to set the fitting range such that it encloses the first peak of the data. =item 2. Select "Quick first shell theory" from the Theory menu. This will display the QFS dialog. =item 3. The QFS dialog provides spaces for selecting the parameters for a simple first shell theory. These include the atomic species of the absorber and the scatterer, the absorption edge of the experiment, the approximate distance between the absorber and scatterer, and the coordination geometry to use in the B<Feff> calculation. Currently the following coordination geomatries are available: =over 4 =item * 4-coordinate crystal =item * 6-coordinate crystal =item * octahedral molecule =item * tetrahedral molecule =item * square-planar molecule =back The QFS theory is probably not highly sensitive to the choice of coordination geometry. Since the unknown sample is probably not well described by any of these geometries, they are all merely approximations for use in a quick 'n' dirty fit. =item 4. Once you have set up the parameters for the QFS theory, click the "Do it!" button. This will step through the following without pausing: =over 4 =item a. Build an input file for the B<Feff> calculation =item b. Run B<Feff> =item c. Import the first path from the B<Feff> calculation =item d. Create a set of guess parameters for the amplitude, the sigma^2, the e0, and the delta R. Also created are set parameters for the third and fourth cumulants, but they are set to zero. These higher cumulant set parameters are created to make it easy to consider higher cumulants in subsequent fits merely by changing them from set to guess. =back =back If you have a mixed first shell, you might choose to repeat steps 2 through 4 two or more times. At the end of this sequence, you are left with B<Artemis> in its normal state. You may need to adjust the parameters used in the fit. The QFS dialog is really just a tool for initially setting up the project. It in no way changes the normal operation of B<Artemis>. If you import data from an B<Athena> project file, the species of the absorber and the edge will be set correctly when you start the dialog. =over 5 =item L<Back to the main document|artemis> =back �������������������������������������������horae-071~svn536/lib/Ifeffit/lib/hephaestus/��������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�017726� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/hephaestus/absorption.gif������������������������������������������0000644�0001750�0001750�00000003053�10103452650�022545� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������GIF89a��÷��Ë™>ОFÌIÌ›DÈ—A¿F»‹B½Š=³‚<²}:«v5ªv:¤s4›l4›l:™f4¡n;¢n4«}B»…<­z6«|<ª€=¤y=Ä”Dq5œj-£u;št9¥zB²…K¬CÊ•<‹\,“d3Œc4”j3s;•j;‘e:Œd:¢uB¶‰F³„C‘^,Š]4‰V+‚T+…a=ƒV3sK+tM2~Z2¸:”k.Œc,uK%ŒZ&qF„]:zM*kD%[4U/U3dB&lJ,„[3‘_1Å“=Ç‘7†Wi@ wL‚Z$ÁŠDÃŒ<„Z-mDk>zM%a5qF$qE*g;„]A‹dBmI%R- c;zL\4 »“cËlÄ”[Ã’N±|6sIµd€N(£vL»”kœtI®‰[Ä—kÔ±‹”iIi>%¶pöÏ©é—µ“fª}JÆsç–¾™cº‹R¥l$¤{KœuC½™mª…c‹^:«|QëÃÍ¥z™nC¾šu©‡UÔ«€¤}S®‰d引ˤtÙ²|À^´†UÍ£dªvCÔ¨wÅ l«ƒT”T¹ŽcÙw¬„ZË£lµŠK½’UÄœkxK3ËsÕcº‹KÈ™T¢m.³’_¼“[¦q*‹e&¶’lËœaµ‹U…V7ºŽ[‘c&¸†FËœ[㹉ěcЧmÄ™[c8°DØ´xä¸{êÀ‚”d,™e,Õ¤_ÕªiÏ¢]Ó¥c†a,|S3|S,~Y,†a4|S%yT7e@kD1i?*jD*gH,c>$dC*c>)_A)[6]9fE0b=L* Y8[5$V7#T3W8%M+uQ+½™ziP˜uVµ‹i^>)Í°ŽÆ¤v˨„¨ˆiƒT%Úµ‹ëÈ¡¤wVÕ¸ŒÕ²„‘_&hB–rF“lBmH´Œ[jKÖ«„wR%Óž}Ò«{V- vPÝ´ƒøÓ¤lDoI0^@&\=%G& Àž€Þ½œ˜wJº–u\8ŒdI«ƒMzR��Íÿ��!þCreated with The GIMP�,�������þ�0��$P°`Ã",€ B*H°`A`(P�…R:hb‰"”81â‡.H�`ð� $È@Âʼn/^àXúbGA„ q�ᆂEˆØÒå‹aÄôèAÇ™!ipPaÓæ‹RtØÀ3«ŠE–p°PÒH’&͹QéEŒK“2eB`5§‘"&¬ ä¥† ¢âôYÄ`ƒª «’8¡säÓ— rr`Âd‚‚M­¼$h°€Î¡I¼8Jd@€-[§BušTaƒƒãLj¬XÀ€Á&Yd=x +f,*0 ë†÷&Nþ˜ ‘L„ó±\$å1&i  \ÞÂÃ’®]zZ´QC„-ŒCÁSÌ/3Ã2!Ä1È$ÓC.zœBM$°É,¸0FËLLAüPM4ÍX3E1×`£Í6Vp£Ç(-41ÄuÈ’ƒ/Œ¡ 9Ð`Nç@B!HÑ '€ÐЉ8êé2„.²°ƒ šÀN;YˆÁN9Q À@[ÈÐ&î± # !ƒ4Ò蘔Z¼p†”`Ã%„œQŠ$„,bŠ*•tBÂ'CHÓ 4¾ÀÃSàð¼ô C Žê“ zèBÃ-zÄKƒB€J!…S8(ƒ ùS¬Á=¨:E0R#:Ò”„‡P´Z`0Ä\Ì0Å3CÇc`0×! 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This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of Argonne National Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ########################################################################### [general] # setting use to 0 disables all reference to Ifeffit ifeffit=1 # startup allowed values: absorption formulas data ion trans find line f1f2 startup=absorption # resource allowed values: Elam McMaster Henke Chantler CL resource=Elam # units allowed values: Energies Wavelengths units=Energies # xsec allowed values: full photo coherent incoherent xsec=full [absorption] # Gaussian linewidth used in the filter plot linewidth = 30 # parameter used to determine appropriate filter for an L3 edge -- a filter must # have its K edge offset*linewidth above the Lalpha1 line of the absorber offset = 3 [formulas] # energy is in eV, not wavelength! energy=9000 [data] [ion] # energy is in eV, not wavelength! energy=9000 # length allowed values: 3.3 6.6 10 15 30 45 60 length=15 # gas1 allowed values: He N2 Ar Ne Xe Kr gas1=N2 # pressure is in Torr, 1 atmosphere is 760 T, value must be between 0 and 2300 pressure=760 # gain must be a positive integer gain=8 [trans] [find] # energy is in eV, not wavelength! energy=9000 # harmonic allowed values: 1 2 3 harmonic=1 [line] # energy is in eV, not wavelength! energy=8047 [f1f2] # emin, emax, and grid are in eV, not wavelength! emin=3000 emax=7000 grid=5 [fonts] small=Helvetica 10 smfixed=Courier 10 fixed=Courier 11 largebold=Helvetica 14 bold medbold=Helvetica 12 bold smbold=Helvetica 10 bold 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& & : , & & , < 2 ' g. .N W Q q 1 8 9 8 & , & 7 7 7 q q q ; = , & , , & @ & & % + + X + ", "1 1 , , * & , # = = & @ q | *.[ g g W q q r 7 7 7 , & 5 q s q ; 7 1 , & < & , & * & & # o X X + ", "1 1 1 3 1 1 1 , = = 7 h j r B n ; N / ; 7 8 = 8 7 3 1 7 w p 9 w 7 , & * * , , * * , & & X + . X ", "3 1 3 , 1 1 , , & k f w 7 %._ h w.} d 1 8 ! 4.b 7 7 7 q p w 9 7 1 7 < & , * 2 < @ & @ o . 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������[1] Name=Hydrogen Symbol=H Weight=1.00794 Block=s acidbeh=1 az=2 date=1766 biological=1 Group=1 EN=2.10 MP=13.81 BP=20.28 Density=0.084 IE=13.598 IE2= AR=37.3 Orbits=1s1 Ox=+1,(-1) Mossbauer=Silent [2] Name=Helium Symbol=He Weight=4.002602 Block=p acidbeh=1 az=2 date=1895 biological=0 Group=8 EN= MP=0.95 BP=4.216 Density=0.17 IE=24.587 IE2=54.417 AR=128 Orbits=1s2 Ox=0 Mossbauer=Silent [3] Name=Lithium Symbol=Li Weight=6.941 Block=s acidbeh=0 az=0 date=1817 biological=5 Group=1 EN=0.98 MP=453.7 BP=1615 Density=0.53 IE=5.392 IE2=75.980 AR=152 Orbits=1s2 2s1 Ox=+1 Mossbauer=Silent [4] Name=Beryllium Symbol=Be Weight=9.012182 Block=s acidbeh=2 az=0 date=1798 biological=3 Group=2 EN=1.57 MP=1560 BP=3243 Density=1.85 IE=9.322 IE2=18.211 AR=113.3 Orbits=1s2 2s2 Ox=+2 Mossbauer=Silent [5] Name=Boron Symbol=B Weight=10.811 Block=p acidbeh=3 az=0 date=1808 biological=3 Group=3 EN=2.04 MP=2365 BP=4275 Density=2.46 IE=8.298 IE2=25.154 AR=83 Orbits=1s2 2s2 2p1 Ox=+3 Mossbauer=Silent [6] Name=Carbon Symbol=C Weight=12.0107 Block=p acidbeh=3 az=0 date=0 biological=1 Group=4 EN=2.55 MP=3825 BP=5100 Density=3.51 IE=11.260 IE2=24.376 AR=77.2 Orbits=1s2 2s2 2p2 Ox=-4,+2,+4 Mossbauer=Silent [7] Name=Nitrogen Symbol=N Weight=14.0067 Block=p acidbeh=3 az=2 date=1772 biological=1 Group=5 EN=3.04 MP=63.15 BP=77.344 Density=1.17 IE=14.534 IE2=29.602 AR=71 Orbits=1s2 2s2 2p3 Ox=-3,(+1,+2,+3,+4,+5) Mossbauer=Silent [8] Name=Oxygen Symbol=O Weight=15.9994 Block=p acidbeh=3 az=2 date=1774 biological=1 Group=6 EN=3.44 MP=54.8 BP=90.188 Density=1.33 IE=13.618 IE2=35.116 AR=60.4 Orbits=1s2 2s2 2p4 Ox=-2,(-1,+2) Mossbauer=Silent [9] Name=Fluorine Symbol=F Weight=18.9984032 Block=p acidbeh=3 az=2 date=1886 biological=4 Group=7 EN=3.98 MP=53.55 BP=85.0 Density=1.58 IE=17.422 IE2=34.969 AR=70.9 Orbits=1s2 2s2 2p5 Ox=-1 Mossbauer=Silent [10] Name=Neon Symbol=Ne Weight=20.1797 Block=p acidbeh=1 az=2 date=1898 biological=0 Group=8 EN= MP=24.55 BP=27.10 Density=0.84 IE=21.564 IE2=40.962 AR=150 Orbits=1s2 2s2 2p6 Ox=0 Mossbauer=Silent [11] Name=Sodium Symbol=Na Weight=22.989770 Block=s acidbeh=0 az=0 date=1807 biological=2 Group=1 EN=0.93 MP=371.0 BP=1156 Density=0.97 IE=5.139 IE2= AR=153.7 Orbits=1s2 2s2 2p6 3s1 Ox=+1 Mossbauer=Silent [12] Name=Magnesium Symbol=Mg Weight=24.3050 Block=s acidbeh=0 az=0 date=1808 biological=1 Group=2 EN=1.31 MP=922 BP=1380 Density=1.74 IE=7.646 IE2= AR=160 Orbits=1s2 2s2 2p6 3s2 Ox=+2 Mossbauer=Silent [13] Name=Aluminum Symbol=Al Weight=26.981538 Block=p acidbeh=2 az=0 date=1825 biological=0 Group=3 EN=1.61 MP=933.5 BP=2740 Density=2.70 IE=5.986 IE2= AR=143.1 Orbits=1s2 2s2 2p6 3s2 3p1 Ox=+3 Mossbauer=Silent [14] Name=Silicon Symbol=Si Weight=28.0855 Block=p acidbeh=3 az=0 date=1823 biological=4 Group=4 EN=1.91 MP=1683 BP=2630 Density=2.33 IE=8.151 IE2= AR=117 Orbits=1s2 2s2 2p6 3s2 3p2 Ox=+4,(-4,+2) Mossbauer=Silent [15] Name=Phosphorus Symbol=P Weight=30.973761 Block=p acidbeh=3 az=0 date=1669 biological=1 Group=5 EN=2.19 MP=317.3 BP=553 Density=1.82 IE=10.486 IE2= AR=93 Orbits=1s2 2s2 2p6 3s2 3p3 Ox=-3,(+1,+3),+5 Mossbauer=Silent [16] Name=Sulfur Symbol=S Weight=32.065 Block=p acidbeh=3 az=0 date=0 biological=1 Group=6 EN=2.58 MP=392.2 BP=717.82 Density=2.06 IE=10.360 IE2= AR=104 Orbits=1s2 2s2 2p6 3s2 3p4 Ox=-2,+2,+4,+6 Mossbauer=Silent [17] Name=Chlorine Symbol=Cl Weight=35.453 Block=p acidbeh=3 az=2 date=1774 biological=2 Group=7 EN=3.16 MP=172.17 BP=239.18 Density=2.95 IE=12.967 IE2= AR=99.4 Orbits=1s2 2s2 2p6 3s2 3p5 Ox=-1,(+1,+3,+5,+7) Mossbauer=Silent [18] Name=Argon Symbol=Ar Weight=39.948 Block=p acidbeh=1 az=2 date=1894 biological=0 Group=8 EN= MP=83.95 BP=87.45 Density=1.66 IE=15.759 IE2= AR=174 Orbits=1s2 2s2 2p6 3s2 3p6 Ox=0 Mossbauer=Silent [19] Name=Potassium Symbol=K Weight=39.0983 Block=s acidbeh=0 az=0 date=1807 biological=1 Group=1 EN=0.82 MP=336.8 BP=1033 Density=0.86 IE=4.341 IE2= AR=227 Orbits=Ar 4s1 Ox=+1 Mossbauer=40 [20] Name=Calcium Symbol=Ca Weight=40.078 Block=s acidbeh=0 az=0 date=1808 biological=1 Group=2 EN=1.00 MP=1112 BP=1757 Density=1.54 IE=6.113 IE2= AR=197.3 Orbits=Ar 4s2 Ox=+2 Mossbauer=Silent [21] Name=Scandium Symbol=Sc Weight=44.955910 Block=d acidbeh=0 az=0 date=1879 biological=0 Group=3 EN=1.36 MP=1814 BP=3109 Density=2.99 IE=6.54 IE2= AR=160.6 Orbits=Ar 3d1 4s2 Ox=+3 Mossbauer=Silent [22] Name=Titanium Symbol=Ti Weight=47.867 Block=d acidbeh=2 az=0 date=1791 biological=0 Group=4 EN=1.54 MP=1935 BP=3560 Density=4.51 IE=6.82 IE2= AR=144.8 Orbits=Ar 3d2 4s2 Ox=+4,+3 Mossbauer=Silent [23] Name=Vanadium Symbol=V Weight=50.9415 Block=d acidbeh=2 az=0 date=1830 biological=4 Group=5 EN=1.63 MP=2163 BP=3650 Density=6.09 IE=6.74 IE2= AR=132.1 Orbits=Ar 3d3 4s2 Ox=+5,(+2,+3,+4) Mossbauer=Silent [24] Name=Chromium Symbol=Cr Weight=51.9961 Block=d acidbeh=2 az=0 date=1797 biological=4 Group=6 EN=1.66 MP=2130 BP=2945 Density=7.14 IE=6.766 IE2= AR=124.9 Orbits=Ar 3d5 4s1 Ox=+2,+3,(+1,+4,+5),+6 Mossbauer=Silent [25] Name=Manganese Symbol=Mn Weight=54.938049 Block=d acidbeh=2 az=0 date=1774 biological=1 Group=7 EN=1.55 MP=1518 BP=2235 Density=7.44 IE=7.435 IE2= AR=124 Orbits=Ar 3d5 4s2 Ox=+2,+4,(+5),+6,+7 Mossbauer=55 [26] Name=Iron Symbol=Fe Weight=55.845 Block=d acidbeh=2 az=0 date=0 biological=1 Group=8 EN=1.83 MP=1518 BP=3023 Density=7.87 IE=7.870 IE2= AR=124.1 Orbits=Ar 3d6 4s2 Ox=+2,+3 Mossbauer=57 [27] Name=Cobalt Symbol=Co Weight=58.933200 Block=d acidbeh=2 az=0 date=1737 biological=2 Group=8 EN=1.88 MP=1768 BP=3143 Density=8.89 IE=7.86 IE2= AR=125.3 Orbits=Ar 3d7 4s2 Ox=+2,+3,(+4) Mossbauer=Silent [28] Name=Nickel Symbol=Ni Weight=58.6934 Block=d acidbeh=0 az=0 date=1751 biological=4 Group=8 EN=1.91 MP=1726 BP=3005 Density=8.91 IE=7.635 IE2= AR=124.6 Orbits=Ar 3d8 4s2 Ox=0,(+2),+3 Mossbauer=61 63 [29] Name=Copper Symbol=Cu Weight=63.546 Block=d acidbeh=0 az=0 date=0 biological=1 Group=1 EN=1.90 MP=1356.6 BP=2840 Density=8.92 IE=7.726 IE2= AR=127.8 Orbits=Ar 3d10 4s1 Ox=+1,+2 Mossbauer=Silent [30] Name=Zinc Symbol=Zn Weight=65.39 Block=d acidbeh=2 az=0 date=1746 biological=1 Group=2 EN=1.65 MP=692.73 BP=1180 Density=7.14 IE=9.394 IE2= AR=133.2 Orbits=Ar 3d10 4s2 Ox=+2 Mossbauer=67 [31] Name=Gallium Symbol=Ga Weight=69.723 Block=p acidbeh=2 az=0 date=1875 biological=0 Group=3 EN=1.81 MP=302.92 BP=2478 Density=5.91 IE=5.999 IE2= AR=122.1 Orbits=Ar 3d10 4s2 4p1 Ox=(+1),(+2),+3 Mossbauer=Silent [32] Name=Germanium Symbol=Ge Weight=72.64 Block=p acidbeh=2 az=0 date=1886 biological=0 Group=4 EN=2.01 MP=1211.5 BP=3107 Density=5.32 IE=7.899 IE2= AR=122.5 Orbits=Ar 3d10 4s2 4p2 Ox=+4,(+2) Mossbauer=72 73 [33] Name=Arsenic Symbol=As Weight=74.92160 Block=p acidbeh=2 az=0 date=0 biological=4 Group=5 EN=2.18 MP=1090 BP=876 Density=5.72 IE=9.81 IE2= AR=125 Orbits=Ar 3d10 4s2 4p3 Ox=(-3),+3,(+5) Mossbauer=Silent [34] Name=Selenium Symbol=Se Weight=78.96 Block=p acidbeh=3 az=0 date=1817 biological=2 Group=6 EN=2.55 MP=494 BP=958 Density=4.82 IE=9.752 IE2= AR=116 Orbits=Ar 3d10 4s2 4p4 Ox=(-2),+4,(+6) Mossbauer=Silent [35] Name=Bromine Symbol=Br Weight=79.904 Block=p acidbeh=3 az=1 date=1826 biological=5 Group=7 EN=2.96 MP=265.95 BP=331.85 Density=3.14 IE=11.814 IE2= AR=114.5 Orbits=Ar 3d10 4s2 4p5 Ox=-1,(+1,+5,+7) Mossbauer=Silent [36] Name=Krypton Symbol=Kr Weight=83.80 Block=p acidbeh=1 az=2 date=1898 biological=0 Group=8 EN= MP=116 BP=120.85 Density=4.48 IE=13.999 IE2= AR=190 Orbits=Ar 3d10 4s2 4p6 Ox=+2,(+4) Mossbauer=83 [37] Name=Rubidium Symbol=Rb Weight=85.4678 Block=s acidbeh=0 Aaz=0 date=1861 biological=5 Group=1 EN=0.82 MP=312.63 BP=961 Density=1.53 IE=4.177 IE2= AR=247.5 Orbits=Kr 5s1 Ox=+1 Mossbauer=Silent [38] Name=Strontium Symbol=Sr Weight=87.62 Block=s acidbeh=0 az=0 date=1790 biological=3 Group=2 EN=0.95 MP=1042 BP=1655 Density=2.63 IE=5.695 IE2= AR=215.1 Orbits=Kr 5s2 Ox=+2 Mossbauer=Silent [39] Name=Yttrium Symbol=Y Weight=88.90585 Block=d acidbeh=0 az=0 date=1794 biological=0 Group=3 EN=1.22 MP=1795 BP=3611 Density=4.47 IE=6.38 IE2= AR=181 Orbits=Kr 4d1 5s2 Ox=+3 Mossbauer=Silent [40] Name=Zirconium Symbol=Zr Weight=91.224 Block=d acidbeh=2 az=0 date=1789 biological=0 Group=4 EN=1.33 MP=2128 BP=4682 Density=6.51 IE=6.84 IE2= AR=160 Orbits=Kr 4d2 5s2 Ox=+4 Mossbauer=Silent [41] Name=Niobium Symbol=Nb Weight=92.90638 Block=d acidbeh=2 az=0 date=1801 biological=0 Group=5 EN=1.6 MP=2742 BP=5015 Density=8.58 IE=6.88 IE2= AR=142.9 Orbits=Kr 4d4 Ox=+3,+5 Mossbauer=Silent [42] Name=Molybdenum Symbol=Mo Weight=95.94 Block=d acidbeh=2 az=0 date=1778 biological=1 Group=6 EN=2.16 MP=2896 BP=4912 Density=10.28 IE=7.099 IE2= AR=136.2 Orbits=Kr 4d5 5s1 Ox=(+2,+3,+4,+5),+6 Mossbauer=Silent [43] Name=Technetium Symbol=Tc Weight=98.9063 Block=d acidbeh=2 az=0 date=1937 biological=0 Group=7 EN=1.9 MP=2477 BP=4538 Density=11.49 IE=7.28 IE2= AR=135.8 Orbits=Kr 4d6 5s1 Ox=+7 Mossbauer=99 [44] Name=Ruthenium Symbol=Ru Weight=101.07 Block=d acidbeh=2 az=0 date=1844 biological=0 Group=8 EN=2.2 MP=2610 BP=4425 Density=12.45 IE=7.37 IE2= AR=134 Orbits=Kr 4d7 5s1 Ox=+3,+4,(+8) Mossbauer=99 [45] Name=Rhodium Symbol=Rh Weight=102.90550 Block=d acidbeh=0 az=0 date=1803 biological=0 Group=8 EN=2.28 MP=2236 BP=3970 Density=12.41 IE=7.46 IE2= AR=134.5 Orbits=Kr 4d8 5s1 Ox=+1,(+2),+3,(+4) Mossbauer=Silent [46] Name=Palladium Symbol=Pd Weight=106.42 Block=d acidbeh=0 az=0 date=1803 biological=0 Group=8 EN=2.20 MP=1825 BP=3240 Density=12.02 IE=8.34 IE2= AR=137.6 Orbits=Kr 4d10 Ox=+2,+4 Mossbauer=Silent [47] Name=Silver Symbol=Ag Weight=107.8682 Block=d acidbeh=0 az=0 date=0 biological=0 Group=1 EN=1.93 MP=1235.1 BP=2436 Density=10.49 IE=7.576 IE2= AR=144.4 Orbits=Kr 4d10 5s1 Ox=+1,(+2,+3) Mossbauer=107 109 [48] Name=Cadmium Symbol=Cd Weight=112.411 Block=d acidbeh=0 az=0 date=1817 biological=5 Group=2 EN=1.69 MP=594.26 BP=1040 Density=8.64 IE=8.993 IE2= AR=148.9 Orbits=Kr 4d10 5s2 Ox=+2 Mossbauer=Silent [49] Name=Indium Symbol=In Weight=114.818 Block=p acidbeh=2 az=0 date=1863 biological=0 Group=3 EN=1.78 MP=429.78 BP=2350 Density=7.31 IE=5.786 IE2= AR=162.6 Orbits=Kr 4d10 5s2 5p1 Ox=+3,(+1,+2) Mossbauer=Silent [50] Name=Tin Symbol=Sn Weight=118.710 Block=p acidbeh=2 az=0 date=0 biological=6 Group=4 EN=1.96 MP=505.12 BP=2876 Density=7.29 IE=7.344 IE2= AR=140.5 Orbits=Kr 4d10 5s2 5p2 Ox=+2,+4 Mossbauer=117 119 [51] Name=Antimony Symbol=Sb Weight=121.760 Block=p acidbeh=2 az=0 date=0 biological=0 Group=5 EN=2.05 MP=903.91 BP=1860 Density=6.69 IE=8.641 IE2= AR=145 Orbits=Kr 4d10 5s2 5p3 Ox=(-3),+3,(+5) Mossbauer=121 [52] Name=Tellurium Symbol=Te Weight=127.60 Block=p acidbeh=2 az=0 date=1782 biological=0 Group=6 EN=2.1 MP=722.72 BP=1261 Density=6.25 IE=9.009 IE2= AR=143.2 Orbits=Kr 4d10 5s2 5p4 Ox=(-2),+4,(+6) Mossbauer=125 [53] Name=Iodine Symbol=I Weight=126.90447 Block=p acidbeh=3 az=0 date=1804 biological=2 Group=7 EN=2.66 MP=386.7 BP=457.5 Density=4.94 IE=10.451 IE2= AR=133.1 Orbits=Kr 4d10 5s2 5p5 Ox=-1,(+1,+3,+5,+7) Mossbauer=127 129 [54] Name=Xenon Symbol=Xe Weight=131.293 Block=p acidbeh=1 az=2 date=1898 biological=0 Group=8 EN=2.6 MP=161.39 BP=165.1 Density=4.49 IE=12.130 IE2= AR=218 Orbits=Kr 4d10 5s2 5p5 Ox=+4,(+2,+6) Mossbauer=129 131 [55] Name=Caesium Symbol=Cs Weight=132.90545 Block=s acidbeh=0 az=0 date=1860 biological=0 Group=1 EN=0.79 MP=301.54 BP=944 Density=1.90 IE=3.894 IE2= AR=265.5 Orbits=Xe 6s1 Ox=+1 Mossbauer=133 [56] Name=Barium Symbol=Ba Weight=137.237 Block=s acidbeh=0 az=0 date=1808 biological=3 Group=2 EN=0.89 MP=1002 BP=2078 Density=3.65 IE=5.212 IE2= AR=217.3 Orbits=Xe 6s2 Ox=+2 Mossbauer=133 [57] Name=Lanthanum Symbol=La Weight=138.9055 Block=f acidbeh=0 az=0 date=1839 biological=0 Group=3 EN=1.10 MP=1191 BP=3737 Density=6.16 IE=5.577 IE2= AR=187.7 Orbits=Xe 5d1 6s2 Ox=+3 Mossbauer=139 [58] Name=Cerium Symbol=Ce Weight=140.116 Block=f acidbeh=0 az=0 date=1803 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������/* This stylesheet is (c) 2006 Bruce Ravel. This web site is licensed under a Creative Commons Attribution-Share-Alike License See http://creativecommons.org/licenses/by-sa/2.5/ */ BODY { margin-top: 0; margin-bottom: 0; margin-left: 8px; margin-right: 0; font-family: sans-serif; background-color:#fff; font-size: 1.0em; } H1 { font: 1.8em sans-serif; font-weight: bold; color:#000077; text-align:left margin-top: 8px; margin-left: 0px; margin-bottom: 8px; margin-right: 8px; padding-left: 8px; border-bottom:2px solid #ccc; } H2 { font: 1.6em sans-serif; font-weight: bold; color:#000077; text-align:left margin-top: 16px; margin-left: 16px; margin-bottom: 16px; margin-right: 16px; padding-left: 8px; border-bottom:2px dashed #ccc; } H3 { font: 1.4em sans-serif; font-weight: bold; color:#000077; text-align:left margin-top: 16px; margin-left: 40px; margin-bottom: 16px; margin-right: 16px; padding-left: 8px; border-bottom:2px dashed #ccc; } /* code { font: 0.9em monospace; background: #eeeedd; border-width: 1px; border-style: solid solid solid solid; border-color: #ccc; } */ code { font: 0.9em monospace; color: #8B3A3A; border-width: 1px; border-style: solid solid solid solid; border-color: #ccc; } a:link, a:visited { text-decoration: none; color: blue; } A:hover { text-decoration: underline; } hr { visibility: hidden; background: #fff; color: #fff; } P { font-family: sans-serif; padding-left: 0px; } LI {font-family: sans-serif} P {font-family: sans-serif} DL { font-family: sans-serif; padding-left: 0px; } PRE { font: 0.9em monospace; margin-left: 5%; margin-right: 10%; background: #fff5ee; border-top: solid 1px; border-left: solid 1px; border-bottom: solid 3px; border-right: solid 3px; padding-top: 8px; padding-bottom: 8px; padding-left: 8px; } .index { background: #fff; color: #000; float: right; width: 20%; padding: 12px; margin: 0px; border-width: 1px; border-style: solid solid solid solid; border-color: #ccc; } ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/lib/README�������������������������������������������������������������0000644�0001750�0001750�00000004663�10263240041�016411� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������This directory contains the library files for Athena and Artemis. The hints, pod, rc, and logo files go into $Config{site_lib}/Ifeffit/lib/<program> on Unix (including linux and Mac OSX). The hints, pod, ini, and logo files go into C:\Program Files\Ifeffit\<program? on Windows. The tex and html files are not typically installed, but come with the distribution for the benefit of those who do not know about the pod2XXX programs. ---------------------------------------------------------------------- README This file artemis/ artemis-logo.gif Image used for Artemis splashscreen artemis.config Config file for Artemis, used on prefs page artemis.hints Hints file for Artemis artemis.ico Windows icon for Artemis artemis.ini Windows initialization file for Artemis artemis_icon.??? icon for Artemis in various formats artemisrc Unix runtime config file for Artemis artemisrcw Windows runtime config file for Artemis artemis_project.readme File explaining proj. format, inserted in all projects artemis.doc/ *.pod pod files for document pages make_doc script for generating doc in various formats athena/ athena-logo.gif Image used for Athena splashscreen athena.config Config file for Athena, used on prefs page athena.hints Hints file for Athena athena.ico Windows icon for Athena athena.ini Windows initialization file for Athena athena_icon.??? icon for Athena in various formats athenarc Unix runtime config file for Athena athenarcw Windows runtime config file for Athena athena.doc/ *.pod pod files for document pages make_doc script for generating doc in various formats hephaestus/ absorption.gif button graphic data.gif button graphic f1f2.gif button graphic find.gif button graphic find.xcf button graphic, gimp native formulas.gif button graphic hephaestus_icon.xbm bitmap icon ion.gif button graphic kalziumrc data for Data utility line.gif button graphic trans.gif button graphic trans.xcf button graphic, gimp native transition.fig transition chart, xfig native transition.gif transition chart vulcan.gif splashscreen and icon graphic vulcan.ico icon graphic vulcan.png icon graphic vulcan.xpm icon graphic �����������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/ArtemisLog.pm����������������������������������������������������������0000644�0001750�0001750�00000101371�11332363065�017373� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#! /usr/bin/perl -w package Ifeffit::ArtemisLog; ###################################################################### ## Ifeffit::ArtemisLog: Object oriented Artemis log file parsing ## ## Artemis is copyright (c) 2001-2010 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2010 Matt Newville ## newville@cars.uchicago.edu ## http://cars.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Artemis can always be found at ## http://feff.phys.washington.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION @ISA @EXPORT @EXPORT_OK); require Exporter; #@ISA = qw(Exporter AutoLoader); @ISA = qw(Exporter); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT_OK = qw(); $VERSION = "0.8.014"; use Carp; use File::Basename; use File::Spec; sub new { my $classname = shift; my $self = {}; $self->{"info"} = {}; # version, creation_date, os $self->{"stats"} = {}; # chisqr, chinu, cormin, rfactor, nidp, nvar $self->{"bestfit"} = {}; # best fits of guess params $self->{"error"} = {}; # errors in guess params $self->{"initial"} = {}; # initial values of guess params $self->{"bkg"} = {}; # backgroun parameters $self->{"bkgerr"} = {}; # errors in background parameters $self->{"correlation"} = {}; # correlations between guess params $self->{"def"} = {}; # final values for def params $self->{"restraint"} = {}; # final values for restraints $self->{"restraint_expr"} = {}; # math expression for restraints $self->{"set"} = {}; # values for set params $self->{"after"} = {}; # values for after-fit params $self->{"after_expr"} = {}; # math expressions for after-fit params #$self->{"delset"} = {}; # propagated errors in set params $self->{"chifiles"} = []; # input chi file names $self->{"warnings"} = []; # warnings found in the log file #$self->{"datasets"} = {}; # attribute values for data sets #$self->{"pathparam"} = {}; # final path param values #$self->{"delpath"} = {}; # path param propagated errors $self->{"order"} = {}; $self->{order}->{guess} = []; $self->{order}->{set} = []; $self->{order}->{def} = []; $self->{order}->{restraint} = []; $self->{order}->{after} = []; $self->{order}->{correlation} = []; $self->{order}->{bkg} = []; bless($self, $classname); ($_[0]) and $self -> read(@_); return $self; }; sub read { my $self = shift; my $logfile = $_[0]; croak "Artemis logfile $logfile is not a readable file" unless (-e $logfile); ## ---------------------------------------------------------------- ## match operational params and data set specific statistics in the ## data set section my %opparams = (file => 'file', 'k-range' => 'krange', dk => 'dk', 'k-window' => 'kwin', 'k-weight' => 'kw', 'R-range' => 'rrange', dR => 'dr', 'R-window' => 'rwin', 'fitting space' => 'fitspace', 'background function' => 'bkg', 'spline parameters' => 'nbkg', 'phase correction' => 'pcpath', 'Chi-square' => 'chisqr', 'R-factor for this data set' => 'rfact'); my $opregex = "(" . join("|", (sort (keys %opparams))) . ")"; ## ---------------------------------------------------------------- ## match path parameters my @pathparams = (qw(feff id label s02 reff dr r 3rd ei degen e0 ss2 4th dphase)); my $ppregexp = '(3rd|4th|d(egen|phase|r)|e[0i]|feff|id|label|s02|r(|eff)|ss2)'; ## ---------------------------------------------------------------- #-#-#-------------------------------------------------------------- # begin reading log file my $section = 'header'; my $data_set = 0; my $current_set = ""; my $path = ""; my $number_of_data_sets = 0; open(LOG, $logfile) or croak "could not open $logfile as a logfile"; while (<LOG>) { $_ =~ s{\r}{}; chomp; next if (/^\s*$/); WHERE: { ## --- a warning section ------------------------ (/^\s*!!/) and do { ## ill-defined guesses are marked by >> push @{$self->{warnings}}, "The guess parameter $1 did not affect the fit" if (/>>\s*(\w+)/); push @{$self->{warnings}}, "Fitting was not performed." if (/FITTING/); last WHERE; }; ## --- project information section -------------- ($section eq 'header') and do { if (/^\s*=+$/) { $section = 'general'; last WHERE; }; my @line = split(/\s+:\s+/, $_); $self->{info}{$line[0]} = $line[1] || " "; last WHERE; }; ## --- fit statistics section -------------- ($section eq 'general') and do { ($section = 'guess'), last WHERE if (/^Guess/); GEN: { ($self->{stats}{nidp} = $1), next GEN if (/^Independent points\s+=\s+(\d*\.\d+)/); ($self->{stats}{nvar} = sprintf("%d", $1)), next GEN if (/^Number of variables\s+=\s+(\d*\.\d+)/); ($self->{stats}{chisqr} = $1), next GEN if (/^Chi-square\s+=\s+(\d*\.\d+)/); ($self->{stats}{chinu} = $1), next GEN if (/^Reduced Chi-square\s+=\s+(\d*\.\d+)/); ($self->{stats}{rfact} = $1), next GEN if (/^R-factor\s+=\s+(\d*\.\d+)/); ($self->{stats}{epsk} = $1), next GEN if (/^Measurement uncertainty \(k\)\s+=\s+(\d*\.\d+)/); ($self->{stats}{epsr} = $1), next GEN if (/^Measurement uncertainty \(R\)\s+=\s+(\d*\.\d+)/); ($self->{stats}{ndata} = sprintf("%d", $1)), next GEN if (/^Number of data sets\s+=\s+(\d*\.\d+)/); } last WHERE; }; ## --- guess parameters section -------------- ($section eq 'guess') and do { if (/^Def/) { # recognize next section $self->{stats}{pathindex} = ""; if (/\(using \"(.*)\"/) { # snarf ifeffit's current path $self->{stats}{pathindex} = $1; }; ($section = 'def'); last WHERE; }; ($section = 'restraint'), last WHERE if (/^Restraints/); ($section = 'bkg'), last WHERE if (/^Background/); ($section = 'set'), last WHERE if (/^Set/); ($section = 'after'), last WHERE if (/^After/); ($section = 'corr'), last WHERE if (/^Correlations/); if (/^=+ Data set >>(.+)<</) { ($section = 'dataset'); ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; last WHERE; }; if (/^\s+(\w+)\s+=\s+(-?\d*\.\d+)\s+\+\/\-\s+(\d*\.\d+)\s+\(guessed as ([\-\*\+\/a-zA-Z_0-9. ()]+)\)/) { $self->{bestfit}{$1} = $2; $self->{error}{$1} = $3; $self->{initial}{$1} = $4; push @{ $self->{order}->{guess} }, $1; } elsif (/^\s+(\w+)\s+=\s+(-?\d*\.\d+)\s+\+\/\-\s+(\d*\.\d+)\s+\((-?\d*(\.\d+|))\)/) { $self->{bestfit}{$1} = $2; $self->{error}{$1} = $3; $self->{initial}{$1} = $4; push @{ $self->{order}->{guess} }, $1; }; last WHERE; }; ## --- the background parameters section -------------- ($section eq 'bkg') and do { if (/^Def/) { # recognize next section $self->{stats}{pathindex} = ""; if (/\(using \"(.*)\"/) { # snarf ifeffit's current path $self->{stats}{pathindex} = $1; }; ## fill up correlations hash with zeros, that way all ## possible correlations are defined. foreach my $x (sort (keys %{$self->{bestfit}})) { foreach my $y (sort (keys %{$self->{bestfit}})) { last if ($x eq $y); my $key = join(":", $x, $y); $self->{corr}->{$key} = 0; }; }; ($section = 'def'); last WHERE; }; ($section = 'restraint'), last WHERE if (/^Restraints/); ($section = 'set'), last WHERE if (/^Set/); ($section = 'after'), last WHERE if (/^After/); ($section = 'corr'), last WHERE if (/^Correlations/); if (/^\s+(\w+)\s+=\s+(-?\d*\.\d+)\s+\+\/\-\s+(\d*\.\d+)/) { $self->{bkg}{$1} = $2; $self->{bkgerr}{$1} = $3; push @{ $self->{order}->{bkg} }, $1; }; last WHERE; }; ## --- the def parameters section -------------- ($section eq 'def') and do { ($section = 'restraint'), last WHERE if (/^Restraints/); ($section = 'set'), last WHERE if (/^Set/); ($section = 'after'), last WHERE if (/^After/); ($section = 'bkg'), last WHERE if (/^Background/); ($section = 'corr'), last WHERE if (/^Correlations/); if (/^=+ Data set >>(.+)<</) { ($section = 'dataset'); ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; last WHERE; }; ($self->{def}{$1} = $2) if (/^\s+(\w+)\s+=\s+(-?\d*(\.\d+|))/); push @{ $self->{order}->{def} }, $1; last WHERE; }; ## --- the restraint section ------------------- ($section eq 'restraint') and do { ($section = 'set'), last WHERE if (/^Set/); ($section = 'after'), last WHERE if (/^After/); ($section = 'bkg'), last WHERE if (/^Background/); ($section = 'corr'), last WHERE if (/^Correlations/); if (/^=+ Data set >>(.+)<</) { ($section = 'dataset'); ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; last WHERE; }; if (/^\s+(\w+)\s+=\s+(-?\d*\.\d+)\s+(?:\:=)?\s+(.+)/) { $self->{restraint}{$1} = $2; $self->{restraint_expr}{$1} = $3; }; push @{ $self->{order}->{restraint} }, $1; last WHERE; }; ## --- set parameters section -------------- ($section eq 'set') and do { ($section = 'after'), last WHERE if (/^After/); ($section = 'bkg'), last WHERE if (/^Background/); ($section = 'corr'), last WHERE if (/^Correlations/); if (/^=+ Data set >>(.+)<</) { ($section = 'dataset'); ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; last WHERE; }; if (/^\s+(\w+)\s+=\s+(-?\d*(\.\d+|))/) { ($self->{set}{$1} = $2); push @{ $self->{order}->{set} }, $1; ##print "?????>", $1, " ", $self->{order}->{set}, " ", @{ $self->{order}->{set} }, $/; }; last WHERE; }; ## --- after-fit parameters section -------------- ($section eq 'after') and do { ($section = 'bkg'), last WHERE if (/^Background/); ($section = 'corr'), last WHERE if (/^Correlations/); if (/^=+ Data set >>(.+)<</) { ($section = 'dataset'); ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; last WHERE; }; (($self->{after}{$1}, $self->{after_expr}{$1}) = ($2, $3)) if (/^\s+(\w+)\s*:\s*(-?\d*\.\d+)\s*=\s*(.+)/); push @{ $self->{order}->{after} }, $1; last WHERE; }; ## --- correlations section + cormin -------------- ($section eq 'corr') and do { if (/^All other[^0-9]*(\d\.\d+)/) { # recognize next section $self->{stats}{cormin} = $1; $section = 'dataset'; last WHERE; }; if (/^\s+(\w+) and (\w+)\s+-->\s+(-?\d*\.\d+)/) { my $key = join(":", $1, $2); ($key = join(":", $2, $1)) unless exists $self->{corr}->{$key}; my $val = $3; $self->{corr}{$key} = $val; push @{ $self->{order}->{correlation} }, $key; }; last WHERE; }; ## --- data set info section -------------- ($section eq 'dataset') and do { ## grab the label for the current data set, use this as a hash ## key in the data structure if (/^=+ Data set >>(.+)<</) { ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; last WHERE; }; if (/^\s+=+/) { # recognize next section $section = 'paths'; last WHERE; }; DATASET: { ## grab operational params and data set specific statistics ($_ =~ /^\s+$opregex/) and do { my $key = $opparams{$1}; if ($key eq 'pcpath') { $self->{$current_set}->{$key} = (split(/\s+=\s+/, $_))[1]; } else { $self->{$current_set}->{$key} = (split(/(:|\s+=)\s+/, $_))[2]; }; last DATASET; }; ## grab title lines associated with this data set ($_ =~ /^\s+title lines/) and do { $self->{$current_set}->{titles} = []; my $line = <LOG>; while ($line !~ /^\s*$/) { chomp $line; $line =~ s/^\s+//; push @{$self->{$current_set}->{titles}}, $line; $line = <LOG>; }; }; }; last WHERE; }; ## --- paths section for "current" data set -------------- ($section eq 'paths') and do { if (/=+ Data set >>(.+)<</) { # recognize and intialize the next data set ++$data_set; $current_set = $1; push @{$self->{"chifiles"}}, $current_set; $self->{$current_set}->{titles} = []; $self->{$current_set}->{paths} = []; $section = 'dataset'; last WHERE; }; if ($_ !~ /^\s+$ppregexp/) { # the line identifying this path ($path = $_) =~ s/^\s+//; $path =~ s/\s*\.\.$//; push @{$self->{$current_set}->{paths}}, $path; $path = $current_set . ": " . $path; $self->{$path} = {}; }; last WHERE if ($! =~ /^\s+reff\+dr/); # skip the reff+dr line if ($_ =~ /^\s+feff/) { # treat feff and id as strings $self->{$path}{feff} = (split(/\s+=\s+/, $_))[1]; last WHERE; } elsif ($_ =~ /^\s+(id|label)/) { $self->{$path}{id} = (split(/\s+=\s+/, $_))[1] || ""; last WHERE; }; ## snarf the rest of the path params as numbers while (/$ppregexp\s+=\s+(-?\d*\.\d+)/g) { ##print join(" ", $path, $1, $5), $/; my $key = $1; #($key = 'ns02') if ($key =~ /s02/); $self->{$path}{$key} = $4; }; last WHERE; }; }; }; close LOG; ## fill up correlations hash with zeros, that way all ## possible correlations are defined. foreach my $x (sort (keys %{$self->{bestfit}})) { foreach my $y (sort (keys %{$self->{bestfit}})) { last if ($x eq $y); my $key = join(":", $x, $y); $self->{corr}->{$key} ||= 0; }; foreach my $y (sort (keys %{$self->{bkg}})) { my $key = join(":", $x, $y); $self->{corr}->{$key} ||= 0; }; }; }; sub list { my $self = shift; return (@{$self->{chifiles}}) if (lc($_[0]) eq 'data'); return @{ $self->{order}->{guess} } if (lc($_[0]) eq 'guess'); return @{ $self->{order}->{bkg} } if (lc($_[0]) eq 'bkg'); return @{ $self->{order}->{def} } if (lc($_[0]) eq 'def'); return @{ $self->{order}->{restraint} } if (lc($_[0]) =~ /restrain/); return @{ $self->{order}->{set} } if (lc($_[0]) eq 'set'); return @{ $self->{order}->{after} } if (lc($_[0]) eq 'after'); return @{ $self->{order}->{correlation} } if (lc($_[0]) eq 'corr'); ## return (keys %{$self->{bestfit}}) if (lc($_[0]) eq 'guess'); ## return (keys %{$self->{bkg}}) if (lc($_[0]) eq 'bkg'); ## return (keys %{$self->{def}}) if (lc($_[0]) eq 'def'); ## return (keys %{$self->{restraint}}) if (lc($_[0]) eq 'restraint'); ## return (keys %{$self->{set}}) if (lc($_[0]) eq 'set'); ## return (keys %{$self->{after}}) if (lc($_[0]) eq 'after'); ## return (keys %{$self->{corr}}) if (lc($_[0]) eq 'corr'); return ('Project title', 'Comment', 'Prepared by', 'Contact', 'Started', 'This fit at', 'Environment', 'Fit label', 'Data sets', 'Figure of merit') if (lc($_[0]) eq 'info'); return (qw(nidp nvar chisqr chinu rfact epsk epsr cormin ndata pathindex cormin)) if (lc($_[0]) eq 'stats'); return (qw(file titles paths krange dk kwin kw rrange dr rwin fitspace bkg nbkg pcpath chisqr rfact)) if (lc($_[0]) eq 'dataparams'); return (qw(feff id label r reff dr degen s02 e0 ss2 3rd 4th ei dphase)) if (lc($_[0]) eq 'pathparams'); }; sub get { my $self = shift; my $item = $_[0]; my $escaped = _escape_meta($item); my @info = ('Project title', 'Comment', 'Prepared by', 'Contact', 'Started', 'This fit at', 'Environment', 'Fit label', 'Data sets', 'Figure of merit'); my @stats = (qw(nidp nvar chisqr chinu rfact epsk epsr cormin ndata pathindex cormin)); QUERY: { ## warnings return @{$self->{warnings}} if ($item eq 'warnings'); ## project information return $self->{info}->{$item} if (grep {/^$escaped$/} @info); ## fit statistics return $self->{stats}->{$item}||0 if (grep {/^$escaped$/} @stats); ## guess variables return ($self->{bestfit}->{$item}, $self->{error} ->{$item}, $self->{initial}->{$item}) if (grep {/^$escaped$/} $self->list('guess')); ## background variables return ($self->{bkg}->{$item}, $self->{bkgerr} ->{$item}) if (grep {/^$escaped$/} $self->list('bkg')); ## def variables return $self->{def}->{$item} if (grep {/^$escaped$/} $self->list('def')); ## restraints return $self->{restraint}->{$item} if (grep {/^$escaped$/} $self->list('restraint')); ## set variables return $self->{set}->{$item} if (grep {/^$escaped$/} $self->list('set')); ## after-fit variables return $self->{after}->{$item} if (grep {/^$escaped$/} $self->list('after')); ## correlations if (lc($item) =~ /^corr/) { my $key = join(":", $_[1], $_[2]); ($key = join(":", $_[2], $_[1])) unless (exists $self->{corr}->{$key}); return 0 unless (exists $self->{corr}->{$key}); return $self->{corr}->{$key}; }; ## opparams and pathparams for a data set if (grep {/^$escaped$/} $self->list('data')) { my $tmp = _escape_meta($_[1]); ##print ">>$_[1]<< >>$tmp<<\n"; if (grep {/^$tmp$/} @{$self->{$item}->{paths}}) { my $key = join(": ", $item, $_[1]); return 0 unless exists($self->{$key}->{$_[2]}); return $self->{$key}->{$_[2]} if (grep {/^$_[2]$/} $self->list('pathparams')); }; return @{$self->{$item}->{titles}} if ($_[1] eq 'titles'); return @{$self->{$item}->{paths}} if ($_[1] eq 'paths'); return $self->{$item}->{$_[1]} if (grep {/^$_[1]$/} $self->list('dataparams')); return -998; }; return -999; }; }; sub _escape_meta { my $tmp = $_[0]; $tmp =~ s/([\[\]^\$\\\(\)\+\*\-\?])/\\$1/g; #$tmp =~ s/\(/\\\(/g; return $tmp; }; sub get_parameter { my $self = shift; my $item = $_[0]; ## guess variables return ($self->{bestfit}->{$item}, $self->{error} ->{$item}, $self->{initial}->{$item}) if (grep {/^$item$/} $self->list('guess')); ## def variables return $self->{def}->{$item} if (grep {/^$item$/} $self->list('def')); ## set variables return $self->{set}->{$item} if (grep {/^$item$/} $self->list('set')); ## after variables return ($self->{after}->{$item}, $self->{after_expr}->{$item}) if (grep {/^$item$/} $self->list('after')); # restraint return ($self->{restraint}->{$item}, $self->{restraint_expr}->{$item}) if (grep {/^$item$/} $self->list('restraint')); $self -> get(@_); }; ## display methods sub header { my $self = $_[0]; my $string = ""; foreach my $i ($self -> list('info')) { my $this = $i; ($this = "This fit at") if ($this eq 'Last fit'); my $val = $self->get($i); $string .= sprintf("%-15s : ", $this); $string .= "\n", next if (not defined($val)); $string .= "\n", next if ($val =~ /^\<.*\>$/); $string .= "\n", next if ($val =~ /^\s*$/); $string .= "$val\n"; }; $string .= "\n" . "=" x 60 . "\n\n"; return $string; }; sub stats { my $self = $_[0]; my $string = ""; $string .= "\nFitting statistics\n"; my %names = (nidp => "Number of independent points", nvar => "Number of variables", chisqr => "Chi-square", chinu => "Reduced chi-square", rfact => "R-factor", epsk => "Measurement uncertainty (k)", epsr => "Measurement uncertainty (R)"); foreach my $i ($self -> list('stats')) { next if (($i eq 'cormin') or ($i eq 'ndata') or ($i eq 'pathindex')); $string .= sprintf(" %-28s : %s\n", $names{$i}, $self -> get($i)); }; return $string; }; sub guess { my $self = $_[0]; my $string = ""; $string .= "\nGuess parameters\n"; foreach my $i ($self -> list('guess')) { my @ret = $self->get_parameter($i); ##$notes{results} -> insert('end', join(" ", $i, @ret, $/)); if (grep {/$i/} @Ifeffit::Tools::buffer) { ## ... and was guessed as a math expr. if ($ret[2] !~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) { $string .= sprintf(" %-15s = %12.7f : no effect on the fit (guessed as %s)\n", $i, @ret[0,2]); ## ... and was guessed as a number } else { $string .= sprintf(" %-15s = %12.7f : no effect on the fit (%.4g)\n", $i, @ret[0,2]); }; ## this variable was guessed as a math expr. } elsif ($ret[2] !~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) { $string .= sprintf(" %-15s = %12.7f +/- %12.7f (guessed as %s)\n", $i, @ret); } else { ## this variable was guessed as a number $string .= sprintf(" %-15s = %12.7f +/- %12.7f (%.4f)\n", $i, @ret); }; }; return $string; }; sub def { my $self = $_[0]; my $which = $_[1]; my $string = ""; $string .= "\nDef parameters"; $string .= " (using \"$which\")" if ($which); $string .= "\n"; foreach my $i ($self -> list('def')) { $string .= sprintf(" %-15s = %12.7f\n", $i, $self->get_parameter($i)); }; return $string; }; sub restraint { my $self = $_[0]; my $which = $_[1]; my $string = ""; foreach my $i ($self -> list('restraint')) { $string .= sprintf(" %-15s = %12.7f := %s \n", $i, $self->get_parameter($i)); }; return ($string) ? "\nRestraints\n" . $string : ""; }; sub set { my $self = $_[0]; my $string = ""; $string .= "\nSet parameters\n"; foreach my $i ($self -> list('set')) { $string .= sprintf(" %-15s = %s\n", $i, $self->get_parameter($i)); }; return $string; }; sub after { my $self = $_[0]; my $string = ""; foreach my $i ($self -> list('after')) { $string .= sprintf(" %-15s : %12.7f = %s\n", $i, $self->get_parameter($i)); }; return ($string) ? "\nAfter-fit parameters\n" . $string : ""; }; sub correlations { my $self = $_[0]; my $cormin = $self->get('cormin'); my $string = "\nCorrelations between variables:\n"; foreach my $c ($self->list("corr")) { my @vars = split(/:/, $c); my $corr = $self->get('correlation', @vars); next if (abs($corr) < $cormin); $string .= sprintf(" %10s and %-10s --> %7.4f\n", @vars, $corr); }; $string .= "All other correlations are below $cormin\n\n"; return $string; }; sub dataparams { my $self = $_[0]; my $data = $_[1]; my $write_titles = $_[2]; my $string = "\n ===== Data set >>" . $data . "<< " . "=" x 40 . "\n\n"; my %opparams = reverse (file => 'file', 'k-range' => 'krange', dk => 'dk', 'k-window' => 'kwin', 'k-weight' => 'kw', 'R-range' => 'rrange', dR => 'dr', 'R-window' => 'rwin', 'fitting space' => 'fitspace', 'background function' => 'bkg', 'spline parameters' => 'nbkg', 'phase correction' => 'pcpath', 'Chi-square' => 'chisqr', 'R-factor for this data set' => 'rfact'); if (defined($self->{$data}->{rfact})) { $string .= sprintf(" %-19s = %s\n", 'file', $self->get($data, 'file')); } else { $string .= sprintf(" %-19s = %s\n", 'file', ""); }; if ($write_titles) { $string .= " titles:\n"; $string .= join("\n", @{$self->get($data, 'titles')}); $string .= "\n"; }; foreach my $k (qw(krange dk kwin kw rrange dr rwin fitspace bkg pcpath)) { $string .= sprintf(" %-19s = %s\n", $opparams{$k}, $self->get($data, $k)); $string .= sprintf(" %-19s = %s\n", $opparams{nbkg}, $self->get($data, 'nbkg')) if (($k eq 'bkg') and $self->get($data, 'nbkg')); }; $string .= sprintf("\n R-factor for this data set = %s\n", $self->get($data, 'rfact')) if defined($self->{$data}->{rfact}); $string .= "\n"; return $string; }; 1; __END__ =head1 NAME B<Ifeffit::ArtemisLog> - read Artemis log files =head1 SYNOPSIS use Ifeffit::ArtemisLog; my $data = Ifeffit::ArtemisLog -> new(); $data -> read("myfit.log"); print "Reduced chi-square = ", $data -> get("chinu"); =head1 DESCRIPTION B<Ifeffit::ArtemisLog> is an object oriented representation of log files written by Artemis, which contain the results of a fit to EXAFS data. Using B<Ifeffit::ArtemisLog> you can easily extract information from these log files and easily write specially tailored reports on your fitting results. See L<EXAMPLES> below for a simple script to show the temperature dependence of a variable in a set of fits. =head1 METHODS =over 4 =item new() The C<new> method is used to create the ArtemisLog object. Optionally you can give the name of the log file as an argument to the C<new> method. my $data = Ifeffit::ArtemisLog -> new('myfit.log'); =item read() The C<read> method reads the log file, parses its contents, and saves its information in a data structure. This method is called when C<new> is given a log file as its argument. $data -> read('myfit.log'); =item list() The list method returns lists of general information about the data structure and about the contents of the log file. C<list> can be called in a number of ways. Return a list of the labels of all the data sets used in the fit: $data -> list('data'); Return a list of all guess variables used in the fit: $data -> list('guess'); Return a list of all def variables used in the fit: $data -> list('def'); Return a list of all set variables used in the fit: $data -> list('set'); Return a list of all after-fit variables: $data -> list('after'); Return a list of identifiers for the project information: $data -> list('info'); Return a list of identifiers for the fitting statistical: $data -> list('stats'); Return a list of identifiers for the fitting parameters for each data set: $data -> list('dataparams'); Return a list of identifiers for the path parameters: $data -> list('pathparams'); =item get() This method returns values of the various parameters read from the log file. The C<get> method takes one, two, or three arguments depending on what information you are looking for. If you ask to C<get> something that Ifeffit::ArtemisLog cannot interpret, an error code will be returned. -999 is the code for a string that could not be interpreted. -998 is the code for an operational or path parameter that could not be interpreted. =over 4 =item def or set parameters To get the value of a def or set parameter, use the one-argument form: my $value = $data -> get('def_or_set_param'); =item after-fit parameters To get the evaluation of an after-fit parameter, use the one-argument form: my $value = $data -> get('after_param'); =item guess parameters To get the best-fit value, error bar, and initial guess on a guess parameter, use the one-argument form: my ($best_fit, $error, $initial) = $data -> get('guess_param'); =item correlations To get the correlation between two guess parameters, use the three-argument form: my $corr = $data -> get('correlation', 'var1', 'var2'); Any correlations below the cutoff set by the cormin parameter will be reported as 0. =item project information To get project information, use the one-argument form: my $title = $data -> get('Project title'); The available project information parameters are identified by 'Project title', 'Comment', 'Prepared by', 'Contact', 'Started', 'This fit at', and 'Environment'. This list of identifiers is returned using the C<list('info')> method. =item fitting statistics To get fitting statistics, use the one-argument form: my $chi_square = $data -> get('chisqr') The identifiers for the various fitting statistic parameters are returned using the C<list('stats')> method. These identifiers are nidp nvar chisqr chinu rfact epsk epsr cormin ndata pathindex cormin If the log file is from a summation (i.e. no fit was performed) 0 will be returned for parameters such as rfact that were not computed. =item data set parameters To get the values of the fitting parameters for a data set as well as data set specific statistics, use the two-argument form: my $k_weight = $data -> get($data_set, 'kw'); The titles or the list of paths associated with a data set are returned by the C<get> method as lists: my @titles = $data -> get($data_set, 'titles'); my @paths = $data -> get($data_set, 'paths'); The identifiers for the the various data set parameters are returned by the C<list('dataparams')> method. They are: file titles paths krange dk kwin kw rrange dr rwin fitspace bkg pcpath chisqr rfact =item path parameters To get the values of path parameters for individual paths, use the three-argument form: my $delta_R = $data -> get($data_set, $path, 'dr'); The identifiers for the path parameters are returned by the C<list('pathparams')> method. They are: feff id reff degen s02 e0 dr ss2 3rd 4th ei dphase The first two arguments to C<get> in this case identify the data set and the path. The identifiers for the data sets and for the individual paths depend on information obtained from the log file. The identifiers for the data sets can be obtained by my @data_sets = $data -> list('data'); The identifiers for the paths can be obtained by my @paths = $data -> get($data_set, 'paths'); These identifiers are related to the strings used as entries in the Data and Paths list in Artemis. The identifiers obtained as described above will be presented in the same order as they appear in the Data and Paths list. =back =item get_parameter() It is possible for the C<get> method to return the wrong kind of parameter in certain situations. One such situation would be if you have a guess, def, set, or after parameter called by the name of fitting statistic parameter, for example, a guess parameter called "chisqr". That is not prohibited in Ifeffit, but it will lead to confusion in Ifeffit::ArtemisLog. To resolve this confusion, there is the C<get_parameter> method, which operates by the same syntax as the C<get> method, but which only serves to return guess, def, set, or after parameters. Doing C<$data -> get_parameter('chisqr')> would, in the case of the example, return the value of the "chisqr" parameter, while C<get('chisqr')> woould return the value of chi-square for the fit. =back =head1 EXAMPLES Here is a simple script illustrating the use of B<Ifeffit::ArtemisLog>. Suppose you have a set of temperature dependent data on porridge at three temperatures: too cold, just right, and too hot. This script will read the log files from the fits to these three data sets and print a report on the temperature dependence of a sigma^2 parameter called "sig2". #!/usr/bin/perl -w use Ifeffit::ArtemisLog; $toocold = Ifeffit::ArtemisLog -> new("toocold.log"); $justright = Ifeffit::ArtemisLog -> new("justright.log"); $toohot = Ifeffit::ArtemisLog -> new("toohot.log"); print "# temperature dependence of sig2 in porridge data", $\ ; print "# --------------------------------------------", $\ ; print "# data_set sig2 error (initial)\n"; printf " too_cold %8.5f %8.5f %8.5f\n", $toocold -> get("sig2"); printf " justright %8.5f %8.5f %8.5f\n", $justright -> get("sig2"); printf " too_hot %8.5f %8.5f %8.5f\n", $toohot -> get("sig2"); =head1 AUTHOR Bruce Ravel, bravel@anl.gov http://feff.phys.washington.edu/~ravel/software/exafs/ =cut �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Elements.pm������������������������������������������������������������0000644�0001750�0001750�00000011314�10356312626�017100� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Elements; # -*- cperl -*- ###################################################################### ## Ifeffit::Elements: Element manipulation utilities for Athena ## ## Athena is copyright (c) 2001-2006 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://feff.phys.washington.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK); use Chemistry::Elements qw/get_name get_symbol/; use Xray::Absorption; Xray::Absorption -> load("elam"); require Exporter; @ISA = qw(Exporter AutoLoader); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT_OK = qw(); $VERSION = '0.00'; $cvs_info = '$Id: $ '; $module_version = (split(' ', $cvs_info))[2] || 'pre_release'; my @k1 = (); foreach (5..25) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @k1, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'K']]; }; my @k2 = (); foreach (26..50) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @k2, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'K']]; }; my @k3 = (); foreach (51..75) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @k3, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'K']]; }; my @k4 = (); foreach (76..84) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @k4, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'K']]; }; my @l31; foreach (15..25) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @l31, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'L3']]; }; my @l32; foreach (26..50) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @l32, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'L3']]; }; my @l33; foreach (51..75) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @l33, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'L3']]; }; my @l34; foreach (76..94) { my ($name, $sym) = (get_name($_), get_symbol($_)); push @l34, [command=>"$_ $name ($sym)", -command=>[\&Ifeffit::Elements::set_e0, $sym, 'L3']]; }; use vars qw/@element_menu/; @element_menu = ([cascade => "K-edge: B-Mn", -tearoff=>0, -menuitems=>\@k1], [cascade => "K-edge: Fe-Sn", -tearoff=>0, -menuitems=>\@k2], [cascade => "K-edge: Sb-Re", -tearoff=>0, -menuitems=>\@k3], [cascade => "K-edge: Os-Po", -tearoff=>0, -menuitems=>\@k4], "-", [cascade => "L3-edge: P-Mn", -tearoff=>0, -menuitems=>\@l31], [cascade => "L3-edge: Fe-Sn", -tearoff=>0, -menuitems=>\@l32], [cascade => "L3-edge: Sb-Re", -tearoff=>0, -menuitems=>\@l33], [cascade => "L3-edge: Os-Pu", -tearoff=>0, -menuitems=>\@l34]); sub set_e0 { my $en = Xray::Absorption->get_energy(@_); &::set_e0($en, @_); }; 1; __END__ ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Group.pm���������������������������������������������������������������0000644�0001750�0001750�00000331226�11332363065�016425� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Group; # -*- cperl -*- ###################################################################### ## Ifeffit::Group: Object oriented data group manipulation for Ifeffit ## ## Athena is copyright (c) 2001-2010 Bruce Ravel ## bravel AT bnl DOT gov ## http://cars9.uchicago.edu/~ravel/software/ ## ## Ifeffit is copyright (c) 1992-2010 Matt Newville ## newville AT cars DOT uchicago DOT edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of NIST, Argonne National Laboratory, ## The Naval Research Laboratory, The University of Chicago, ## University of Washington, or the authors appear in advertising ## or endorsement of works derived from this software without ## specific prior written permission from all parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK); use constant ETOK=>0.262468292; use Text::Wrap; use Ifeffit; use Ifeffit::Tools; use Ifeffit::FindFile; use Chemistry::Elements qw(get_Z); use File::Basename; use constant EPSILON => 1e-8; use constant DELTA => 1e-3; require Exporter; @ISA = qw(Exporter AutoLoader Ifeffit::Tools Ifeffit::FindFile); @EXPORT_OK = qw(); $VERSION = "0.8.061"; $cvs_info = '$Id: $ '; $module_version = (split(' ', $cvs_info))[2] || 'pre_release'; my $echocmd = \&::Echonow; my $errorcmd = \&::Error; my $rpf = \%::plot_features; use vars qw($rmax_out); $rmax_out = 10; my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); my @done = (" ... done!", 1); my $screen; my $default = Ifeffit::Group -> new(not_data=>1); use vars qw/$last_plot/; use vars qw/$thisdir $libdir/; use File::Spec; $thisdir = $Ifeffit::FindFile::thisdir; $libdir = File::Spec->catfile($thisdir, "lib", "athena"); #$libdir =~ s/^\//\.\//; my %clamp = ("Slight" => 3, "Weak" => 6, "Medium" =>12, "Strong" => 24, "Rigid" => 96); ## the use of the $default to set the default values allows the user ## the options of changing these defaults while using Athena. sub new { my $classname = shift; my $self = {}; $self->{line} = 0; # meta data $self->{group} = ""; $self->{is_xmu} = 0; $self->{is_xmudat} = 0; $self->{is_nor} = 0; $self->{is_xanes} = 0; $self->{is_chi} = 0; $self->{is_rsp} = 0; $self->{is_qsp} = 0; $self->{is_merge} = 0; $self->{is_diff} = 0; $self->{is_bkg} = 0; $self->{not_data} = 0; $self->{is_pixel} = 0; $self->{is_proj} = 0; $self->{reference} = 0; $self->{refsame} = 0; $self->{is_ref} = 0; $self->{is_raw} = 0; # raw data files $self->{is_rec} = 0; $self->{en_str} = ""; $self->{mu_str} = ""; $self->{file} = ""; # data input parameters $self->{ecol} = 1; $self->{xcol} = 2; $self->{importance} = 1; $self->{bkg_e0} = 0; # background removal parameters $self->{bkg_kw} = (exists $default->{bkg_kw}) ? $default->{bkg_kw} : 1; $self->{bkg_rbkg} = (exists $default->{bkg_rbkg}) ? $default->{bkg_rbkg} : 1; $self->{bkg_dk} = 0; $self->{bkg_pre1} = (exists $default->{bkg_pre1}) ? $default->{bkg_pre1} : -150; $self->{bkg_pre2} = (exists $default->{bkg_pre2}) ? $default->{bkg_pre2} : -30; $self->{bkg_nor1} = (exists $default->{bkg_nor1}) ? $default->{bkg_nor1} : 100; $self->{bkg_nor2} = (exists $default->{bkg_nor2}) ? $default->{bkg_nor2} : 400; $self->{bkg_spl1} = (exists $default->{bkg_spl1}) ? $default->{bkg_spl1} : 0.5; $self->{bkg_spl2} = (exists $default->{bkg_spl2}) ? $default->{bkg_spl2} : 12; $self->{bkg_spl1e} = 0; $self->{bkg_spl2e} = 0; $self->{bkg_win} = $default->{bkg_win} || "kaiser-bessel"; $self->{bkg_slope} = 0; # these six are set whenever $self->{bkg_int} = 0; # a background is removed $self->{bkg_step} = 0; $self->{bkg_fitted_step} = 0; $self->{bkg_fixstep} = 0; $self->{bkg_nc0} = 0; $self->{bkg_nc1} = 0; $self->{bkg_nc2} = 0; $self->{bkg_flatten} = (exists $default->{bkg_flatten}) ? $default->{bkg_flatten} : 0; $self->{bkg_fnorm} = (exists $default->{bkg_fnorm}) ? $default->{bkg_fnorm} : 0; $self->{bkg_nnorm} = (exists $default->{bkg_nnorm}) ? $default->{bkg_nnorm} : 3; $self->{bkg_stan} = 'None'; $self->{bkg_stan_lab} = '0: None'; $self->{bkg_clamp1} = $default->{bkg_clamp1} || 'None'; $self->{bkg_clamp2} = $default->{bkg_clamp2} || 'Strong'; ##$self->{bkg_nclamp} = 5; $self->{bkg_tie_e0} = 0; $self->{bkg_former_e0} = 0; $self->{bkg_z} = 'H'; # Cromer-Liberman parameters $self->{bkg_cl} = 0; $self->{fft_arbkw} = $default->{fft_arbkw} || 0.5; # forward FT parameters $self->{fft_win} = $default->{fft_win} || "kaiser-bessel"; $self->{fft_dk} = (exists $default->{fft_dk}) ? $default->{fft_dk} : 2; $self->{fft_kmin} = (exists $default->{fft_kmin}) ? $default->{fft_kmin} : 2; $self->{fft_kmax} = (exists $default->{fft_kmax}) ? $default->{fft_kmax} : 12; $self->{fft_pc} = $default->{fft_pc} || 'off'; $self->{fft_edge} = 'K'; $self->{bft_win} = $default->{bft_win} || "kaiser-bessel"; # back FT parameters $self->{bft_rmin} = (exists $default->{bft_rmin}) ? $default->{bft_rmin} : 1; $self->{bft_rmax} = (exists $default->{bft_rmax}) ? $default->{bft_rmax} : 3; $self->{bft_dr} = (exists $default->{bft_dr}) ? $default->{bft_dr} : 0.5; $self->{update_bkg} = 1; # these are for flagging chores that need $self->{update_fft} = 1; # to be done $self->{update_bft} = 1; $self->{frozen} = 0; $self->{check} = 0; # canvas id's of checkbutton, text, $self->{rect} = 0; # and rectangle so I can easily $self->{text} = 0; # manipulate the group list $self->{bkg_eshift} = 0; $self->{deg_tol} = 0; # deglitching tolerance $self->{plot_scale} = 1; # plotting parameters $self->{plot_yoffset} = 0; $self->{detectors} = []; # communication with daughter $self->{numerator} = ""; # detector groups $self->{denominator} = ""; $self->{i0} = 0; $self->{peak} = 0; # peak fit flag bless($self, $classname); $self -> make(@_); return $self; }; ###################################################################### ## General group management methods ## return a list of all parameter keys sub Keys { my $self = shift; return (qw(line file importance bkg_e0 bkg_kw bkg_rbkg bkg_pre1 bkg_pre2 bkg_nor1 bkg_nor2 bkg_spl1 bkg_spl2 bkg_spl1e bkg_spl2e bkg_stan bkg_stan_lab bkg_z bkg_cl bkg_nclamp bkg_clamp1 bkg_clamp2 bkg_eshift bkg_step bkg_fixstep bkg_fitted_step bkg_flatten bkg_fnorm fft_arbkw fft_dk fft_win fft_kmin fft_kmax fft_pc fft_edge bft_dr bft_win bft_rmin bft_rmax plot_scale plot_yoffset )); ## bkg_dk bkg_win bkg_nclamp }; sub make { my $self = shift; unless ($#_ % 2) { my $this = (caller(0))[3]; die "$this error! Odd number of arguments.\n"; return; }; while (@_) { my $att = lc(shift); next if (($self->{frozen}) and ($att !~ /(update|text)/)); my $value = shift; $self->{$att} = $value; ($self->{original_label} = $value) if (($att eq 'label') and (not $self->{original_label})); SWITCH: { # deal with related parameters ($self->{update_fft} = 1), ($self->{update_bft} = 1), last SWITCH if (($att eq 'update_bkg') and ($value == 1)); ($self->{update_bft} = 1), last SWITCH if (($att eq 'update_fft') and ($value == 1)); ($self->{is_raw} = 0), last SWITCH if (($att eq 'is_rec') and ($value == 1)); ($self->{is_rec} = 0), last SWITCH if (($att eq 'is_raw') and ($value == 1)); ($self->{is_chi} = 0), ($self->{is_chi} = 0), ($self->{is_rsp} = 0), ($self->{is_qsp} = 0), last SWITCH if (($att eq 'not_data') and ($value == 1)); ($self->{is_chi} = 0), ($self->{is_rsp} = 0), ($self->{is_qsp} = 0), ($self->{not_data} = 0), last SWITCH if (($att eq 'is_xmu') and ($value == 1)); $self->{bkg_fixstep} = 1, $self->{bkg_step} = 1, last SWITCH if (($att eq 'is_nor') and ($value == 1)); ($self->{is_xmu} = 0), ($self->{is_rsp} = 0), ($self->{is_qsp} = 0), ($self->{not_data} = 0), last SWITCH if (($att eq 'is_chi') and ($value == 1)); ($self->{is_xmu} = 0), ($self->{is_chi} = 0), ($self->{is_qsp} = 0), ($self->{not_data} = 0), last SWITCH if (($att eq 'is_rsp') and ($value == 1)); ($self->{is_xmu} = 0), ($self->{is_chi} = 0), ($self->{is_rsp} = 0), ($self->{not_data} = 0), last SWITCH if (($att eq 'is_qsp') and ($value == 1)); $self->{label} =~ s{[\"\']}{}g, last SWITCH if ($att eq 'label'); #($self->{bkg_slope} = 0), last SWITCH #if (($att eq 'bkg_slope') and ($value < EPSILON)); #($self->{bkg_int} = 0), last SWITCH #if (($att eq 'bkg_int') and ($value < EPSILON)); }; ## deal with e0 shift in reference channel #if ($att eq 'bkg_eshift') { # if ($self->{reference}) { # if ( # }; #}; }; }; ## this is a "private" method that overrides the frozen restriction on ## make-ing a parameter value sub _MAKE { my $self = shift; my $is_frozen = $self->{frozen}; $self->unfreeze; $self->make(@_); $self->freeze if $is_frozen; }; ## this is just like make, except that it overrides frozen-ness in a safe way sub MAKE { my $self = shift; $self->_MAKE(@_); }; sub freeze { my $self = shift; return if ($self->{is_pixel}); ## it makes no sense at all to freeze a pixel group $self->{frozen} = 1; }; sub unfreeze { my $self = shift; $self->{frozen} = 0; }; ## set parameters from one group to those of another group, taking ## care to ignore energy parameters for k-, R-, q- records sub set_to_another { my $self = shift; my $other = shift; my $is_energy = (($other->{is_xmu}) or ($other->{is_nor})); my $is_rq = (($other->{is_rsp}) or ($other->{is_qsp})); foreach my $x ($self->Keys, 'bkg_nnorm') { next unless ($x =~ m{^(?:bft|bkg|fft|impor|plot)}); $self->{$x} = $other->{$x}; my $item = $self->{group}; SWITCH: { ($is_energy) and ($x eq 'bkg_e0') and do { if ($self->{bkg_e0} <= 0) { ifeffit("pre_edge($item.energy, $item.xmu)\n"); $self->{bkg_e0} = Ifeffit::get_scalar("e0"); }; last SWITCH; }; ($is_energy) and ($x eq 'bkg_spl2e') and do { if ($self->{bkg_spl2e} <= 1) { ifeffit("set ___x = ceil($item.energy)"); my $maxE = Ifeffit::get_scalar("___x"); $self->{bkg_spl2e} = sprintf("%.2f", $maxE); $self->{bkg_spl2} = $self -> e2k($self->{bkg_spl2e}); }; last SWITCH; }; (not $is_rq) and ($x eq 'fft_kmax') and do { if ($self->{fft_kmax} <= 0.1) { ifeffit("set ___x = ceil($item.k)"); my $maxk = Ifeffit::get_scalar("___x") || 15; $self->{fft_kmax} = ($is_energy) ? $self->{bkg_spl2} : $maxk; }; last SWITCH; }; 1; }; }; $self -> _MAKE(update_bkg=>1, update_fft=>1, update_bft=>1); }; ## interpolate $other onto $self sub interpolate { my $self = shift; my ($other, $space, $mode) = @_; my ($stan, $this) = ($self->{group}, $other->{group}); ## get $self up to date for interpolation if ($self->{update_bkg}) { $self->dispatch_bkg($mode); $self->_MAKE(update_bkg=>0); }; if ((lc($space) =~ /[rq]/) and ($self->{update_fft})) { $self->do_fft($mode); $self->_MAKE(update_fft=>0); }; if ((lc($space) eq 'q') and ($self->{update_bft})) { $self->do_bft($mode); $self->_MAKE(update_bft=>0); }; ## get $other up to date for interpolation if ($other->{update_bkg}) { $other->dispatch_bkg($mode); $other->_MAKE(update_bkg=>0); }; if ((lc($space) =~ /[rq]/) and ($other->{update_fft})) { $other->do_fft($mode); $other->_MAKE(update_fft=>0); }; if ((lc($space) eq 'q') and ($other->{update_bft})) { $other->do_bft($mode); $other->_MAKE(update_bft=>0); }; my ($x, $y1, $y2, $y3, $y4); SWITCH: { # get columns ($x, $y1, $y2) = ("energy", "xmu", ""), last SWITCH if (lc($space) eq 'e'); ($x, $y1, $y2) = ("energy", "norm", ""), last SWITCH if (lc($space) eq 'n'); ($x, $y1, $y2) = ("k", "chi", ""), last SWITCH if (lc($space) eq 'k'); ($x, $y1, $y2) = ("r", "chir_re", "chir_im"), last SWITCH if (lc($space) eq 'r'); ($x, $y1, $y2) = ("q", "chiq_re", "chiq_im"), last SWITCH if (lc($space) eq 'q'); }; MP: { # handle complex data (rsp and qsp) ($y3, $y4) = ("chir_mag", "chir_pha"), last MP if (lc($space) eq 'r'); ($y3, $y4) = ("chiq_mag", "chiq_pha"), last MP if (lc($space) eq 'q'); }; ## need to snarf the portion of $stan.$x that is covered by $this.$x my @xstan = Ifeffit::get_array("$stan.$x"); $self -> dispose("set ___x = max($this.$x)", 1); my $xmax = Ifeffit::get_scalar("___x"); my @xxx = grep { $_ <= $xmax } @xstan; Ifeffit::put_array("$this.xxx", \@xxx); my $sets = "set($this.interp = qinterp($this.$x, $this.$y1, $this.xxx),\n"; $sets .= " $this.$x = $this.xxx,\n"; $sets .= " $this.$y1 = $this.interp)"; $self -> dispose($sets, $mode); if (lc($space) =~ /[rq]/) { $sets = "set($this.interp = qinterp($this.$x, $this.$y2, $this.xxx),\n"; $sets .= " $this.$y2 = $this.interp)"; $self -> dispose($sets, $mode); ## fill mag and phase arrays }; $self -> dispose("erase $this.xxx $this.interp", $mode); # garbage collection }; ## compute the difference spectrum in some space between $self and ## $other. store the difference in group diff___diff. this does NOT ## create a group out of diff___diff. sub plot_difference { my $self = shift; my ($other, $hash_ref, $mode, $rpf) = @_; my ($space, $xnot, $xn, $xx, $list, $groups) = ($$hash_ref{space}, $$hash_ref{xnot}, $$hash_ref{xmin}, $$hash_ref{xmax}, $$hash_ref{list}, $$hash_ref{groups}); my $invert = ($$hash_ref{invert}) ? "-1*" : ""; ## make sure the background is up to date unless ($$hash_ref{space} eq 'e') { ($self->{update_bkg}) and $self->dispatch_bkg($mode); $self->_MAKE(update_bkg=>0); ($other->{update_bkg}) and $other->dispatch_bkg($mode); $other->_MAKE(update_bkg=>0); }; my ($stan, $this) = ($self->{group}, $other->{group}); ## various parameters for the plot my ($sp, $suff, $suff2, $color, $xmin, $xmax, $xlabel, $ylabel); $color = ($$hash_ref{components}) ? $default->{color2} : $default->{color0}; my ($command, $plot, $marker); SWITCH: { ($space =~ /[en]/) and do { unless ($self->{is_xmu} or $self->{not_data}) { &$errorcmd("> Difference plot aborted: \"$self->{label}\" cannot be plotted in energy"); return 0; }; unless ($other->{is_xmu} or $other->{not_data}) { &$errorcmd("> Difference plot aborted: \"$other->{label}\" cannot be plotted in energy"); return 0; }; ($sp, $suff, $xmin, $xmax) = ('energy', 'xmu', $self->{bkg_e0}+$$rpf{emin}, $self->{bkg_e0}+$$rpf{emax}); if ($space eq 'n') { $suff = ($self->{bkg_flatten}) ? "flat" : "norm"; }; my $esh_s = $self->{bkg_eshift}; # = = my $esh_o = $other->{bkg_eshift}; ## build the difference spetrum $command = "set diff___diff.$suff = $invert($stan.$suff - " . "interp($this.$sp+$esh_o, $this.$suff, $stan.$sp+$esh_s))\n"; ## figure out the labels $xlabel = "\"E (eV)\""; $ylabel = ($space eq 'n') ? "\"difference in normalized x\\gm(E)\"" : "\"difference in x\\gm(E)\""; ## build the plot command $plot .= "($stan.$sp+$esh_s, diff___diff.$suff, "; $plot .= "style=lines, color=\"$color\", key=difference, "; $plot .= "xmin=$xmin, xmax=$xmax, "; $plot .= ($invert) ? "title=\"$other->{label} - $self->{label}\", " : "title=\"$self->{label} - $other->{label}\", "; $plot .= "xlabel=$xlabel, ylabel=$ylabel)"; $marker = "pmarker \"$stan.$sp+$esh_s\", diff___diff.$suff, $xnot+$xn, $default->{marker}, $default->{markercolor}\n"; $marker .= "pmarker \"$stan.$sp+$esh_s\", diff___diff.$suff, $xnot+$xx, $default->{marker}, $default->{markercolor}\n"; last SWITCH; }; ($space eq 'k') and do { ($sp, $suff, $xmin, $xmax) = ('k', 'chi', $$rpf{kmin}, $$rpf{kmax}); unless ($self->{is_xmu} or $self->{is_chi}) { &$errorcmd("> Difference plot aborted: \"$self->{label}\" cannot be plotted in k-space"); return 0; }; unless ($other->{is_xmu} or $other->{is_chi}) { &$errorcmd("> Difference plot aborted: \"$other->{label}\" cannot be plotted in k-space"); return 0; }; ## build the difference spetrum $command = "set diff___diff.$suff = $invert($stan.$suff-$this.$suff)\n"; ## figure out the labels correctly for this k-weight my ($k, $w); my $ww = $self->{fft_arbkw}; if ($$rpf{k_w} eq 'w') { (($k, $w) = ("k\\u$ww\\d * ", "^$ww")) } elsif ($$rpf{k_w} == 0) { (($k, $w) = ("", "")) } elsif ($$rpf{k_w} == 1) { (($k, $w) = ("k * ", "^k")) } elsif ($$rpf{k_w} >= 2) { (($k, $w) = ("k\\u$$rpf{k_w}\\d * ", "^$$rpf{k_w}")) }; $xlabel = "\"k (\\A\\u-1\\d)\""; $ylabel = sprintf("\"%s difference in \\gx(k)\"", $k); ## build the plot command $plot .= "($stan.$sp, diff___diff.$suff*$stan.$sp$w, "; $plot .= "style=lines, color=\"$color\", key=difference, "; $plot .= "xmin=$xmin, xmax=$xmax, title=\"$self->{label} - $other->{label}\", "; $plot .= "xlabel=$xlabel, ylabel=$ylabel)"; $marker = "pmarker $stan.$sp, diff___diff.$suff $xn $default->{marker}, $default->{markercolor}\n"; $marker .= "pmarker $stan.$sp, diff___diff.$suff $xx $default->{marker}, $default->{markercolor}\n"; last SWITCH; }; ($space eq 'r') and do { unless ($self->{is_xmu} or $self->{is_chi} or $self->{is_rsp}) { &$errorcmd("> Difference plot aborted: \"$self->{label}\" cannot be plotted in R-space"); return 0; }; unless ($other->{is_xmu} or $other->{is_chi} or $other->{is_rsp}) { &$errorcmd("> Difference plot aborted: \"$other->{label}\" cannot be plotted in R-space"); return 0; }; ## is the FT up to date?? ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); ($other->{update_fft}) and $other->do_fft($mode, $rpf); $other->_MAKE(update_fft=>0); ($sp, $suff, $suff2, $xmin, $xmax) = ('r', 'chir_re', 'chir_im', $$rpf{rmin}, $$rpf{rmax}); ## build all four parts of the difference spetrum my $sets = "set(diff___diff.$suff = $invert($stan.$suff-$this.$suff),\n"; $sets .= " diff___diff.$suff2 = $invert($stan.$suff2-$this.$suff2),\n"; $sets .= " diff___diff.chir_mag = sqrt(diff___diff.$suff^2 + diff___diff.$suff2^2),\n"; $sets .= " diff___diff.chir_pha = atan(diff___diff.$suff2 / diff___diff.$suff))\n"; $command .= $sets; ## figure out the labels for this part of the complex function my ($part, $lab, $tit); if ($$rpf{r_mag}) {($part,$lab,$tit) = ("chir_mag", "|\\gx(R)|", "magnitude of ")} elsif ($$rpf{r_re}) {($part,$lab,$tit) = ("chir_re", "Re[\\gx(R)]", "real part of ")} elsif ($$rpf{r_im}) {($part,$lab,$tit) = ("chir_im", "Im[\\gx(R)]", "imaginary part of ")} elsif ($$rpf{r_pha}) {($part,$lab,$tit) = ("chir_pha", "Pha[\\gx(R)]", "phase of ")}; $xlabel = "\"k (\\A\\u-1\\d)\""; $ylabel = sprintf("\"difference in %s\"", $lab); ## build the plot command $plot .= "($stan.$sp, diff___diff.$part, "; $plot .= "style=lines, color=\"$color\", key=difference, "; $plot .= "xmin=$xmin, xmax=$xmax, title=\"$self->{label} - $other->{label}\", "; $plot .= "xlabel=$xlabel, ylabel=$ylabel)"; $marker = "pmarker $stan.$sp, diff___diff.$suff $xn $default->{marker}, $default->{markercolor}\"\n"; $marker .= "pmarker $stan.$sp, diff___diff.$suff $xx $default->{marker}, $default->{markercolor}\"\n"; last SWITCH; }; ($space eq 'q') and do { if ($self->{not_data}) { &$errorcmd("> Difference plot aborted: \"$self->{label}\" cannot be plotted in q-space"); return 0; }; if ($other->{not_data}) { &$errorcmd("> Difference plot aborted: \"$other->{label}\" cannot be plotted in q-space"); return 0; }; ## are the FTs up to date?? ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); ($other->{update_fft}) and $other->do_fft($mode, $rpf); $other->_MAKE(update_fft=>0); ($self->{update_bft}) and $self->do_bft($mode); $self->_MAKE(update_bft=>0); ($other->{update_bft}) and $other->do_bft($mode); $other->_MAKE(update_bft=>0); ($sp, $suff, $suff2, $xmin, $xmax) = ('q', 'chiq_re', 'chiq_im', $$rpf{qmin}, $$rpf{qmax}); ## build all four parts of the difference spetrum my $sets = "set(diff___diff.$suff = $invert($stan.$suff-$this.$suff),\n"; $sets .= " diff___diff.$suff2 = $invert($stan.$suff2-$this.$suff2),\n"; $sets .= " diff___diff.chiq_mag = sqrt(diff___diff.$suff^2 + diff___diff.$suff2^2),\n"; $sets .= " diff___diff.chiq_pha = atan(diff___diff.$suff2 / diff___diff.$suff))\n"; $command .= $sets; ## figure out the labels for this part of the complex function my ($part, $lab, $tit); if ($$rpf{'q_mag'}) {($part,$lab,$tit) = ("chiq_mag", "|\\gx(q)|", "magnitude of ")} elsif ($$rpf{'q_re'}) {($part,$lab,$tit) = ("chiq_re", "Re[\\gx(q)]", "real part of ")} elsif ($$rpf{'q_im'}) {($part,$lab,$tit) = ("chiq_im", "Im[\\gx(q)]", "imaginary part of ")} elsif ($$rpf{'q_pha'}) {($part,$lab,$tit) = ("chiq_pha", "Pha[\\gx(q)]", "phase of ")}; $xlabel = "\"k (\\A\\u-1\\d)\""; $ylabel = sprintf("\"difference in %s\"", $lab); ## build the plot command $plot .= "($stan.$sp, diff___diff.$part, "; $plot .= "style=lines, color=\"$color\", key=difference, "; $plot .= "xmin=$xmin, xmax=$xmax, title=\"$self->{label} - $other->{label}\", "; $plot .= "xlabel=$xlabel, ylabel=$ylabel)"; $marker = "pmarker $stan.$sp, diff___diff.$suff $xn $default->{marker}, $default->{markercolor}\"\n"; $marker .= "pmarker $stan.$sp, diff___diff.$suff $xx $default->{marker}, $default->{markercolor}\"\n"; last SWITCH; }; }; my $pp = ($$hash_ref{components}) ? "plot" : "newplot"; if ($$hash_ref{components}) { my $str = $space; ($str = $$rpf{k_w}) if ($space eq 'k'); ($str = $$rpf{$space."_marked"}) if ($space =~ /[rq]/); $self->plot_marked($str, $mode, $groups, {$other->{group}=>1, $self->{group}=>1}, $rpf, $list) }; $plot = wrap($pp, " ", $plot); ##$command .= $plot . "\n"; $self->dispose($command, $mode); unless ($$hash_ref{noplot}) { $self->dispose($plot, $mode); $self->dispose($marker, $mode); }; return 1; }; ## erase a group from memory, preserving the initial state of the ## record ## what about title lines? sub erase { my $self = shift; my $group = $self->{group}; &$errorcmd("> Cannot erase defaults."), return if ($group eq "Default Parameters"); my (@x, @y1, @y2, @z1, @z2); ## save initial data SWITCH: { ($self->{is_xmu}) and do { @x = Ifeffit::get_array($group.".energy"); @y1 = Ifeffit::get_array($group.".xmu"); last SWITCH; }; ($self->{is_chi}) and do { @x = Ifeffit::get_array($group.".k"); @y1 = Ifeffit::get_array($group.".chi"); last SWITCH; }; ($self->{is_rsp}) and do { @x = Ifeffit::get_array($group.".r"); @y1 = Ifeffit::get_array($group.".chir_re"); @y2 = Ifeffit::get_array($group.".chir_im"); @z1 = Ifeffit::get_array($group.".chir_mag"); @z2 = Ifeffit::get_array($group.".chir_pha"); last SWITCH; }; ($self->{is_qsp}) and do { @x = Ifeffit::get_array($group.".q"); @y1 = Ifeffit::get_array($group.".chiq_re"); @y2 = Ifeffit::get_array($group.".chiq_im"); @z1 = Ifeffit::get_array($group.".chiq_mag"); @z2 = Ifeffit::get_array($group.".chiq_pha"); last SWITCH; }; }; ## erase group $self -> dispose("erase \@group $group\n"); ## restore intial data SWITCH: { ($self->{is_xmu}) and do { Ifeffit::put_array($group.".energy", \@x); Ifeffit::put_array($group.".xmu", \@y1); $self -> _MAKE(update_bkg=>1, update_fft=>1, update_bft=>1); last SWITCH; }; ($self->{is_chi}) and do { Ifeffit::put_array($group.".k", \@x); Ifeffit::put_array($group.".chi", \@y1); $self -> _MAKE(update_bkg=>0, update_fft=>1, update_bft=>1); last SWITCH; }; ($self->{is_rsp}) and do { Ifeffit::put_array($group.".r", \@x); Ifeffit::put_array($group.".chir_re", \@y1); Ifeffit::put_array($group.".chir_im", \@y2); Ifeffit::put_array($group.".chir_mag", \@z1); Ifeffit::put_array($group.".chir_pha", \@z2); $self -> _MAKE(update_bkg=>0, update_fft=>0, update_bft=>1); last SWITCH; }; ($self->{is_qsp}) and do { Ifeffit::put_array($group.".q", \@x); Ifeffit::put_array($group.".chiq_re", \@y1); Ifeffit::put_array($group.".chiq_im", \@y2); Ifeffit::put_array($group.".chiq_mag", \@z1); Ifeffit::put_array($group.".chiq_pha", \@z2); $self -> _MAKE(update_bkg=>0, update_fft=>0, update_bft=>0); last SWITCH; }; }; }; ## reset bkg_e0 to the value found by pre_edge and update the spline ## energy range values sub reset_e0 { my $self = shift; my $group = $self->{group}; my $esh = $self->{bkg_eshift}; my $dmode = $_[0] || 5; $self -> dispose("## resetting e0 to its default value\n", $dmode); $self -> dispose("pre_edge(\"$group.energy+$esh\", $group.xmu)\n", $dmode); my $e0 = Ifeffit::get_scalar("e0"); unless ($e0) { # deal with situation where pre_edge $self -> # fails to return an e0 value dispose("## failed to find e0 with the pre_edge command, take max of derivative", $dmode); my $sets = "set($group.deriv = deriv($group.xmu),"; $sets .= " i___i = ceil($group.deriv),"; $sets .= " i___i = nofx($group.deriv, i___i))"; $self -> dispose($sets, $dmode); $e0 = Ifeffit::get_scalar("i___i"); if ($e0 < 5) { $e0 = 15; $self -> dispose("## max of derivative was very close to the beginning of the data, e0 set to 15th data point", $dmode); }; my @array = Ifeffit::get_array("$group.energy"); $e0 = $array[$e0-1]; $self -> dispose("erase i___i $group.deriv", $dmode); }; $self -> _MAKE(bkg_e0=>$e0); my $k = $self->{bkg_spl1}; $self -> _MAKE(bkg_spl1e=>$self->k2e($k)); $k = $self->{bkg_spl2}; $self -> _MAKE(bkg_spl2e=>$self->k2e($k)); $self -> _MAKE(update_bkg=>1); }; ## reset bkg_e0 to half the edge step and update the spline ## energy range values sub e0_half_step { my $self = shift; my $fraction = $_[1]; $fraction ||= 0.5; ($fraction = 0.5) if ($fraction <= 0); ($fraction = 1.0) if ($fraction > 1); my $group = $self->{group}; my $esh = $self->{bkg_eshift}; my $dmode = $_[0] || 5; my $prior = 0; my $count = 1; while (abs($self->{bkg_e0}-$prior) > DELTA) { &$echocmd("> Resetting E0 to half edge step, iteration $count"); $prior = $self->{bkg_e0}; $self->dispatch_bkg($dmode) if $self->{update_bkg}; my $halfstep = $fraction * $self->{bkg_step}; my @x = Ifeffit::get_array("$group.energy"); my @y = Ifeffit::get_array("$group.pre"); my $ehalf = 0; foreach my $i (0 .. $#x) { next if ($y[$i] < $halfstep); my $frac = ($halfstep - $y[$i-1]) / ($y[$i] - $y[$i-1]); $ehalf = $x[$i-1] + $frac*($x[$i] - $x[$i-1]); last; }; $self -> _MAKE(bkg_e0=>$ehalf+$esh); my $k = $self->{bkg_spl1}; $self -> _MAKE(bkg_spl1e=>$self->k2e($k)); $k = $self->{bkg_spl2}; $self -> _MAKE(bkg_spl2e=>$self->k2e($k)); $self -> _MAKE(update_bkg=>1); ++$count; return if ($count > 5); # it shouldn't take more than three # unless something is very wrong with # these data }; }; ###################################################################### ## Plotting methods sub SetDefault { my $self = shift; $default -> _MAKE(@_); #$default = Ifeffit::Group -> new(@_); }; sub Default { my $self = shift; return $default->{$_[0]} || 0; }; ## the argument is a character string that is decoded to indicate ## plotting of mu, mu0, pre and whether data should be normalized or ## differentiated sub plotE { my $self = shift; my ($group, $lab) = ($self->{group}, $self->{label}); my $not_data = $self->{not_data}; unless (($self->{is_xmu}) or ($not_data)) { if ($group eq "Default Parameters") { &$errorcmd("> No data!"); return 0; }; &$errorcmd("> The group \"$lab\" cannot be plotted in energy."); return 0; }; my ($str, $mode, $rpf, $indicators) = (lc($_[0]), $_[1], $_[2], $_[3]); ($str eq 'e') and ($str = 'em'); my ($mu, $not, $pre, $post, $norm, $clnorm, $der, $second, $smooth, $deg) = (0,0,0,0,0,0,0,0,0,0); my $plot_scale = $self->{plot_scale}; my $yoffset = $self->{plot_yoffset}; my $cnt = 0; my $color; my (@markers_e, @markers_x); ## determine parameters for legend ($str =~ /m/) and ($mu = 1); # parse the inicator argument ($str =~ /z/) and ($not = 1); ($str =~ /p/) and ($pre = 1); ($str =~ /t/) and ($post = 1); ($str =~ /n/) and ($norm = 1); ($str =~ /d/) and (($der, $second) = (1, 0)); ($str =~ /2/) and (($der, $second) = (0, 1)); ($str =~ /s/) and ($smooth = 1); ($str =~ /g/) and ($deg = 1); ($self->{bkg_cl}) and ($clnorm = 1); ($clnorm == 1) and (($pre, $post) = (0,0)); my $markers = $default->{showmarkers}; my ($plot, $this, $command, $scr, $title) = ("newplot", "", "", $default->{screen}, ", title=\"$lab\""); my $esh = $self->{bkg_eshift}; if ($norm) { ($pre, $post) = (0,0); }; # no pre or post in norm or deriv if ($der) { ($not, $pre, $post) = (0,0,0); }; if ($second) { ($not, $pre, $post) = (0,0,0); }; if ($deg) { $not = 0; }; if ($deg and ($self->{deg_emax} < $self->{bkg_e0})) { ($pre, $post) = (1,0); }; if ($deg and ($self->{deg_emin} > $self->{bkg_e0})) { ($pre, $post) = (0,1); }; if ($self->{not_data}) { ($not, $pre, $post) = (0,0,0); }; if ($self->{is_xanes}) { $not = 0;}; my $xrange = ""; if ($rpf) { my @xrange = ($self->{bkg_e0}+$$rpf{emin}, $self->{bkg_e0}+$$rpf{emax}); $xrange = ", xmin=$xrange[0], xmax=$xrange[1]"; }; my $func = ""; ## y-axis label if ($norm and $der) { $func = "deriv of norm "; } elsif ($norm) { $func = "norm "; } elsif ($der) { $func = "deriv "; } elsif ($second) { $func = "second deriv "; }; ($func = "smoothed $func") if $smooth; my $labels = ", xlabel=\"E (eV)\", ylabel=\"${func}x\\gm(E)\""; ($self->{update_bkg}) and $self->dispatch_bkg($mode); ## this next bit must be done after the call to dispatch_bkg if ($not_data) { my @e = Ifeffit::get_array("$group.energy"); $self->_MAKE(bkg_e0=>$e[0]-$$rpf{emin}) unless $self->{bkg_e0}; } elsif ($self->{is_nor}) { my $cmd = sprintf("set(___x = npts(%s.energy), %s.preline = zeros(___x))", $group, $group); $self->dispose("$cmd", $mode); #} else { ##print "in plotE: ", Ifeffit::get_scalar("pre_slope"), " ", ##Ifeffit::get_scalar("pre_offset"), $/; ## $self->_MAKE(bkg_slope => Ifeffit::get_scalar("pre_slope"), ## bkg_int => Ifeffit::get_scalar("pre_offset"),); ## my $cmd = sprintf("set %s.preline = %g+%g*(%s.energy + %g)", ## $group, $self->{bkg_int}, $self->{bkg_slope}, $group, $self->{bkg_eshift}); ## $self->dispose("$cmd", $mode); }; $self->_MAKE(update_bkg=>0); if ($str =~ /(s+)/) { my $iterations = length($1); my $suff = 'xmu'; if ($self->{not_data}) { $suff = 'det'; } elsif ($norm) { $suff = 'norm'; }; $self->dispose("set $group.smooth = $group.$suff", $mode); foreach (1 .. $iterations) { $self->dispose("set $group.smooth = smooth($group.smooth)", $mode); }; }; if ($not) { # plot the background as raw or normalized $color = $default->{'color1'}; ##my $plot_scale_this = ($self->{is_diff}) ? "$plot_scale" : "1"; my $plot_scale_this = "$plot_scale"; if ($norm) { if ($clnorm) { $this= sprintf("%s(%s.energy+%s, \"%s*%s.f2norm+%s\"%s%s %s, style=lines, color=\"%s\", key=bkg%s)", $plot, $group, $esh, $plot_scale_this, $group, $yoffset, $labels, $scr, $xrange, $color, $title); } elsif ($self->{is_nor}) { $this= sprintf("%s(%s.energy+%s, \"%s*%s.fbkg+%s\"%s%s%s, style=lines, color=\"%s\", key=bkg%s)", $plot, $group, $esh, $plot_scale_this, $group, $yoffset, $labels, $scr, $xrange, $color, $title); } elsif ($self->{bkg_flatten}) { $this= sprintf("%s(%s.energy+%s, \"%s*%s.fbkg+%s\"%s%s%s, style=lines, color=\"%s\", key=bkg%s)", $plot, $group, $esh, $plot_scale_this, $group, $yoffset, $labels, $scr, $xrange, $color, $title); } else { $this= sprintf("%s(%s.energy+%s, \"%s*(%s.bkg-%s.preline)/%f+%s\"%s%s %s, style=lines, color=\"%s\", key=bkg%s)", $plot, $group, $esh, $plot_scale_this, $group, $group, $self->{bkg_step}, $yoffset, $labels, $scr, $xrange, $color, $title); }; $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $markers and push @markers_e, $self->{bkg_e0}; #+$self->{bkg_eshift}; } else { if ($clnorm) { $this = sprintf("%s(%s.energy+%s, \"%s*%s.f2+%s\"%s%s %s, style=lines, color=\"%s\", key=bkg%s)", $plot, $group, $esh, $plot_scale_this, $group, $yoffset, $labels, $scr, $xrange, $color, $title); } else { $this = sprintf("%s(%s.energy+%s, \"%s*%s.bkg+%s\"%s%s %s, style=lines, color=\"%s\", key=bkg%s)", $plot, $group, $esh, $plot_scale_this, $group, $yoffset, $labels, $scr, $xrange, $color, $title); }; $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $markers and push @markers_e, $self->{bkg_e0}; #+$self->{bkg_eshift}; }; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($mu) { # plot the data as raw, normalized, or derivative $color = $default->{'color0'}; my $style = $$rpf{linestyle}; if ($der and $norm) { my $suff = ($not_data) ? 'det' : 'norm'; my $task = "deriv"; if ($smooth) { #$command .= "set $group.der = deriv($group.smooth)\n"; ($task, $suff) = ("deriv", "smooth"); }; $this = sprintf("%s(%s.energy+%s, \"%s*(%s(%s.%s)/deriv(%s.energy))+%s\"%s%s %s, style=%s, color=\"%s\", key=\"\\gm\"%s)", $plot, $group, $esh, $plot_scale, $task, $group, $suff, $group, $yoffset, $labels, $scr, $xrange, $style, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $markers and push @markers_e, $self->{bkg_e0}; #+$self->{bkg_eshift}; } elsif ($norm) { my $suff; if ($smooth) { $suff = 'smooth'; } elsif ($not_data) { $suff = 'det'; } elsif ($self->{bkg_flatten}) { $suff = 'flat'; } else { $suff = 'norm'; }; #($self->{is_nor}) and ($suff = 'xmu'); #my $plot_scale_this = ($self->{is_diff}) ? "$plot_scale" : "1"; my $plot_scale_this = "$plot_scale"; $this = sprintf("%s(%s.energy+%s, \"%s*%s.%s+%s\"%s%s %s, style=%s, color=\"%s\", key=\"\\gm\"%s)", $plot, $group, $esh, $plot_scale_this, $group, $suff, $yoffset, $labels, $scr, $xrange, $style, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; } elsif ($der) { my $suff = ($not_data) ? 'det' : 'xmu'; my $task = "deriv"; if ($smooth) { #$command .= "set $group.der = deriv($group.smooth)\n"; ($task, $suff) = ("deriv", "smooth"); }; $this = sprintf("%s(%s.energy+%s, \"%s*(%s(%s.%s)/deriv(%s.energy))+%s\"%s%s %s, style=%s, color=\"%s\", key=\"\\gm\"%s)", $plot, $group, $esh, $plot_scale, $task, $group, $suff, $group, $yoffset, $labels, $scr, $xrange, $style, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $markers and push @markers_e, $self->{bkg_e0}; #+$self->{bkg_eshift}; } elsif ($second) { my $suff = ($not_data) ? 'det' : 'xmu'; $suff = 'smooth' if $smooth; my $task = "deriv"; $command .= "## plotting second derivative\n"; $command .= "set $group.der = deriv($group.$suff)/deriv($group.energy)\n"; $suff = 'der'; $this = sprintf("%s(%s.energy+%s, \"%s*(%s(%s.%s)/deriv(%s.energy))+%s\"%s%s %s, style=%s, color=\"%s\", key=\"\\gm\"%s)", $plot, $group, $esh, $plot_scale, $task, $group, $suff, $group, $yoffset, $labels, $scr, $xrange, $style, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $markers and push @markers_e, $self->{bkg_e0}; #+$self->{bkg_eshift}; } else { my $suff = ($not_data) ? 'det' : 'xmu'; ($suff = "smooth") if $smooth; #my $plot_scale_this = ($self->{is_diff}) ? "$plot_scale" : "1"; my $plot_scale_this = "$plot_scale"; $this = sprintf("%s(%s.energy+%s, \"%s*%s.%s+%s\"%s%s %s, style=%s, color=\"%s\", key=\"\\gm\"%s)", $plot, $group, $esh, $plot_scale_this, $group, $suff, $yoffset, $labels, $scr, $xrange, $style, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; }; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($pre) { # plot the pre-edge lines and pre? markers $color = $default->{'color2'}; $this = sprintf("%s(%s.energy+%s, \"%s.preline+%s\"%s%s %s, style=lines, color=\"%s\", key=pre%s)", $plot, $group, $esh, $group, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", "", ""); ++$cnt; $markers and (not $deg) and push @markers_e, $self->{bkg_pre1}+$self->{bkg_e0}, #+$self->{bkg_eshift}, $self->{bkg_pre2}+$self->{bkg_e0}; #+$self->{bkg_eshift}; ## plot deglitching line in pre-edge if ($deg) { $color = $default->{'color4'}; my @x = Ifeffit::get_array("$group.energy"); my @y = Ifeffit::get_array("$group.preline"); my ($i, $j) = (0,0); foreach (@x) { last if ($_ > $self->{deg_emin}); ++$i; }; foreach (@x) { last if ($_ > $self->{deg_emax}); ++$j; }; @x=splice(@x, $i, $j-$i); @y=splice(@y, $i, $j-$i); Ifeffit::put_array("$group.edeg", \@x); Ifeffit::put_array("$group.xdeg", \@y); $command .= "## deglitching margin lines are not available for plotting in a macro.\n"; $command .= sprintf("plot(%s.edeg+%s, \"%s.xdeg+%g+%s\", style=lines, color=\"%s\", key=toler)\n", $group, $esh, $group, $self->{deg_tol}, $yoffset, $color); $command .= sprintf("plot(%s.edeg+%s, \"%s.xdeg-%g+%s\", style=lines, color=\"%s\")\n", $group, $esh, $group, $self->{deg_tol}, $yoffset, $color); push @markers_e, $self->{deg_emin}, #+$self->{bkg_eshift}, $self->{deg_emax}; #+$self->{bkg_eshift}; ++$cnt; }; }; if ($post and (not $self->{bkg_fixstep})) { # plot the post-edge line and nor? markers $color = $default->{'color3'}; my $cmd; if ($self->{is_merge} eq 'n') { my ($flat1, $flat2) = ($self->{bkg_e0}+$self->{bkg_nor1}-$self->{bkg_eshift}, $self->{bkg_e0}+$self->{bkg_nor2}-$self->{bkg_eshift}); my $shift = $self->{bkg_eshift}; my $suff = 'xmu'; $cmd = "# postline for normalized records\n"; $cmd = "guess(flat_c0=0)\n"; if (($flat2-$flat1) < 300) { if ($self->{bkg_nnorm} == 1) { $cmd .= "set(flat_c1=0)\n"; } else { $cmd .= "guess(flat_c1=0)\n"; }; $cmd .= "set (flat_c2=0)\n"; } elsif ($self->{bkg_nnorm} == 2) { $cmd .= "guess(flat_c1=0)\n"; $cmd .= "set (flat_c2=0)\n"; } elsif ($self->{bkg_nnorm} == 1) { $cmd .= "set(flat_c1=0, flat_c2=0)\n"; } else { $cmd .= "guess(flat_c1=0, flat_c2=0)\n"; }; $cmd .= "def($group.postline = (flat_c0 + flat_c1*($group.energy+$shift) + flat_c2*($group.energy+$shift)**2)),\n"; $cmd .= " $group.resid = $group.$suff - $group.postline)\n"; $cmd .= "minimize($group.resid, x=$group.energy, xmin=$flat1, xmax=$flat2)\n"; $cmd .= "unguess\n"; } else { $cmd = sprintf("# postline for non-normalized records\nset %s.postline = %g+%g*(%s.energy+%g)+%g*(%s.energy+%g)**2\n", $group, $self->{bkg_nc0}, $self->{bkg_nc1}, $group, $self->{bkg_eshift}, $self->{bkg_nc2}, $group, $self->{bkg_eshift}); }; $self->dispose($cmd, $mode); $this = sprintf("%s(%s.energy+%s, \"%s.postline+%s\"%s%s %s, style=lines, color=\"%s\", key=post%s)", $plot, $group, $esh, $group, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title, $xrange) = ("plot", "", "", ""); ++$cnt; $markers and (not $deg) and push @markers_e, $self->{bkg_nor1}+$self->{bkg_e0}, #+$self->{bkg_eshift}, $self->{bkg_nor2}+$self->{bkg_e0}; #+$self->{bkg_eshift}; ## plot deglitching line in post-edge if ($deg) { $color = $default->{'color4'}; my @x = Ifeffit::get_array("$group.energy"); my @y = Ifeffit::get_array("$group.postline"); my ($i, $j) = (0,0); foreach (@x) { last if ($_ > $self->{deg_emin}); ++$i; }; foreach (@x) { last if ($_ > $self->{deg_emax}); ++$j; }; @x=splice(@x, $i, $j-$i); @y=splice(@y, $i, $j-$i); Ifeffit::put_array("$group.edeg", \@x); Ifeffit::put_array("$group.xdeg", \@y); $command .= "## deglitching margin lines are not available for plotting in a macro.\n"; $command .= sprintf("plot(%s.edeg+%s, \"%s.xdeg+%g+%s\", style=lines, color=\"%s\", key=toler)\n", $group, $esh, $group, $self->{deg_tol}, $yoffset, $color); $command .= sprintf("plot(%s.edeg+%s, \"%s.xdeg-%g+%s\", style=lines, color=\"%s\")\n", $group, $esh, $group, $self->{deg_tol}, $yoffset, $color); push @markers_e, $self->{deg_emin}, #+$self->{bkg_eshift}, $self->{deg_emax}; #+$self->{bkg_eshift}; ++$cnt; }; }; if (not $deg and @markers_e and not $$rpf{suppress_markers}) { @markers_e = sort {$a <=> $b} @markers_e; my $suff = ($norm) ? "norm" : "xmu"; ($suff = 'flat') if ($norm and $self->{bkg_flatten}); #($self->{is_nor}) and ($suff = "xmu"); if ($der) { foreach my $e (@markers_e) { if ($smooth) { $command .= "pmarker \"$group.energy+$self->{bkg_eshift}\", \"deriv($group.smooth)/deriv($group.energy)\", $e, $default->{marker}, $default->{markercolor}, $yoffset\n"; } else { $command .= "pmarker \"$group.energy+$self->{bkg_eshift}\", \"deriv($group.$suff)/deriv($group.energy)\", $e, $default->{marker}, $default->{markercolor}, $yoffset\n"; }; }; } elsif ($second) { foreach my $e (@markers_e) { if ($smooth) { $command .= "set $group.der = deriv($group.smooth)/deriv($group.energy)\n"; } else { $command .= "set $group.der = deriv($group.$suff)/deriv($group.energy)\n"; }; $command .= "pmarker \"$group.energy+$self->{bkg_eshift}\", \"deriv($group.der)/deriv($group.energy)\", $e, $default->{marker}, $default->{markercolor}, $yoffset\n"; }; } else { foreach my $e (@markers_e) { $command .= "pmarker \"$group.energy+$self->{bkg_eshift}\", $group.$suff, $e, $default->{marker}, $default->{markercolor}, $yoffset\n"; }; }; }; &$echocmd("> plotting in energy from group \`$lab\'"); ##$command = wrap("", "", $command); $self->dispose("$command", $mode); $last_plot = $command; if ($$indicators[0]) { my $suff = ($norm) ? "norm" : "xmu"; ($suff = "det") if $not_data; my $sets = q{}; if ($der) { $sets = "set(i___ndic.y = deriv($group.$suff)/deriv($group.energy)+$yoffset,\n"; } else { $sets = "set(i___ndic.y = $group.$suff+$yoffset,\n"; }; my $eshift = $self->{bkg_eshift}; $sets .= " i___ndic.x = $group.energy+$eshift)"; $self->dispose($sets, $mode); my @x = Ifeffit::get_array("i___ndic.x"); my @y = Ifeffit::get_array("i___ndic.y"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'e', $self->{bkg_e0}); #print join("|", $not_data, $ymin, $ymax), $/; #(($ymin, $ymax) = ($plot_scale*$ymin, $plot_scale*$ymax)) if ($not_data); my $diff = $ymax-$ymin; $ymin -= $diff/20; $ymax += $diff/20; foreach my $i (@$indicators) { next if ($i =~ /^[01]$/); next if (lc($i->[1]) =~ /[r\s]/); next if (lc($i->[2]) =~ /\A\s*\z/); my $val = $i->[2]; ($val = $self->k2e($val)+$self->{bkg_e0}) if (lc($i->[1]) =~ /[kq]/); next if ($val < 0); $self->plot_vertical_line($val, $ymin, $ymax, $mode, "", 0, 0, 1) }; }; &$echocmd("> plotting in energy from group \`$lab\' ... done!"); if ($post and ($self->{bkg_fixstep})) { &$echocmd("> Post edge line not plotted because the edge step was fixed.") }; &$errorcmd("> \`$lab\' has a plot multiplier of zero. Is that what you want?") unless ($self->{plot_scale}); }; sub floor_ceil { my $self = shift; my ($x, $y, $rpf, $space, $e0) = @_; my ($ymin, $ymax, $i) = (1e10, -1e10, -1); foreach my $xx (@$x) { ++$i; next if ($xx < $$rpf{$space.'min'}+$e0); last if ($xx > $$rpf{$space.'max'}+$e0); ($ymin = $$y[$i]) if ($$y[$i] < $ymin); ($ymax = $$y[$i]) if ($$y[$i] > $ymax); }; return ($ymin, $ymax); }; ## the argument is a character string which is decoded to indicate the ## k-weighting and whether the k-window should be plotted sub plotk { my $self = shift; my ($group, $lab) = ($self->{group}, $self->{label}); my $e0 = $self->{bkg_e0}; unless (($self->{is_xmu}) or ($self->{is_chi})) { if ($group eq "Default Parameters") { &$errorcmd("> No data!"); return 0; }; &$errorcmd("> The group \"$lab\" cannot be plotted in k-space."); return 0; }; my ($str, $mode, $rpf, $indicators) = (lc($_[0]), $_[1], $_[2], $_[3]); ##($str eq 'k') and ($str = 'kw'); my $win = $$rpf{k_win}; #((length($str) > 2) and ($str =~ /w$/)) ? 1 : 0; my ($this, $command, $scale, $weight, $scr, $plot_scale, $yoffset) = ("", "", 1, 1, $default->{screen}, $self->{plot_scale}, $self->{plot_yoffset}); my $color = $default->{color0}; ($self->{is_xmu}) and ($self->{update_bkg}) and $self->dispatch_bkg($mode); $self->_MAKE(update_bkg=>0); ##($str =~ /^kw/) and ($weight = $self->{fft_arbkw}); # parse indicator string ##($str =~ /^k([\d])/) and ($weight=$1); ##--- ## getting the new k-weighting scheme working.... $weight = ($$rpf{kw} eq 'kw') ? $self->{fft_arbkw} : $$rpf{kw}; $str .= $$rpf{chie}; ##--- my $xrange = ""; if ($rpf) { $xrange = "xmin=$$rpf{kmin}, xmax=$$rpf{kmax}, "; }; ## determine parameters for legend my $k; $k = "k\\u$weight\\d "; ($weight == 0) and ($k = ""); ($weight == 1) and ($k = "k "); ($weight >= 2) and ($k = "k\\u$weight\\d "); my $suff = "k"; $this = sprintf("newplot(%s.%s, \"(%s*%s.chi*%s.k^%.3g)+%s\",%s xlabel=\"k (\\A\\u-1\\d)\",ylabel=\"%s\\gx(k)\"%s, style=lines, color=\"%s\", key=\\gx(k), title=\"%s\")", $group, $suff, $plot_scale, $group, $group, $weight, $yoffset, $xrange, $k, $scr, $color, $lab); if ($str =~ /e/) { $suff = 'eee'; $command .= "$group.eee = $group.k^2/etok+$e0$/"; $xrange = ""; if ($rpf) { my @xrange = ($self->{bkg_e0}+$$rpf{emin}, $self->{bkg_e0}+$$rpf{emax}); $xrange = " xmin=$xrange[0], xmax=$xrange[1], "; }; ## labels are different for a chi(E) plot $this = sprintf("newplot(%s.%s, \"(%s*%s.chi*%s.k^%.3g)+%s\",%s xlabel=\"E (eV)\",ylabel=\"%s\\gx(E)\"%s, style=lines, color=\"%s\", key=\\gx(E), title=\"%s\")", $group, $suff, $plot_scale, $group, $group, $weight, $yoffset, $xrange, $k, $scr, $color, $lab); }; ## test if background removal is up to date $this = wrap("", " ", $this) . $/; $command .= $this; if ($win) { ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); ifeffit("set ___x = ceil($group.chi*$plot_scale*$group.k^$weight)"); # scale window to plot $scale = 1.05 * Ifeffit::get_scalar("___x"); $color = $default->{color1}; my $suff = ($str =~ /e/) ? "eee" : "k"; $this = sprintf("plot(%s.$suff, \"%s.win*%f+%s\", style=lines, color=\"%s\", key=window)", $group, $group, $scale, $yoffset, $color); $this = wrap("", " ", $this) . $/; $command .= $this; }; #$command .= ("plot(title=$group)\n"); ##print $command; &$echocmd("> plotting in k-space from group \`$lab\'"); ##$command = wrap("", "", $command); $self->dispose($command, $mode); if ($$indicators[0]) { ifeffit("set i___ndic.x = $plot_scale*$group.chi*$group.k^$weight+$yoffset"); my @x = Ifeffit::get_array("$group.$suff"); my @y = Ifeffit::get_array("i___ndic.x"); my $this = ($suff eq 'k') ? 0 : $e0; my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'e', $this); $ymin *= 1.05; $ymax *= 1.05; foreach my $i (@$indicators) { next if ($i =~ /^[01]$/); next if (lc($i->[1]) =~ /[r\s]/); next if (lc($i->[2]) =~ /\A\s*\z/); my $val = $i->[2]; ($val = $self->e2k($val)) if ((lc($i->[1]) eq "e") and ($suff eq 'k')); ($val = $self->k2e($val)) if ((lc($i->[1]) ne "e") and ($suff ne 'k')); next if ($val < 0); $self->plot_vertical_line($val, $ymin, $ymax, $mode, "", 0, 0, 1) }; ## foreach my $i (@$indicators) { ## next if ($i =~ /^[01]$/); ## next if (lc($i->[1]) =~ /[r\s]/); ## my $val = $i->[2]; ## ($val = $self->e2k($val)) if (lc($i->[1]) eq "e"); ## next if ($val < 0); ## ifeffit("set ___x = ceil($plot_scale*$group.chi*$group.k^$weight+$yoffset)"); ## my $ymax = Ifeffit::get_scalar("___x") * 1.05; ## ifeffit("set ___x = floor($plot_scale*$group.chi*$group.k^$weight+$yoffset)"); ## my $ymin = Ifeffit::get_scalar("___x") * 1.05; ## $self->plot_vertical_line($val, $ymin, $ymax, $mode, "", 0, 0, 1) ## }; }; $last_plot = $command; ($self->{plot_scale}) ? &$echocmd("> plotting in k-space from group \`$lab\' ... done!") : &$errorcmd("> \`$lab\' has a plot multiplier of zero. Is that what you want?"); }; ## the argument is a character string which is decoded to indicate ## which of magnitude, phase, real, and imaginary should be plotted ## and whether the R-window should be plotted. There is also the ## option of plotting the envelope, which is the magnitude plotted ## with the negated magnitude sub plotR { my $self = shift; my ($group, $lab) = ($self->{group}, $self->{label}); if (($self->{is_qsp}) or ($group eq 'Default Parameters') or ($self->{not_data})) { if ($group eq "Default Parameters") { &$errorcmd("> No data!"); return 0; }; &$errorcmd("> The group \"$lab\" cannot be plotted in R space."); return 0; }; #my $w = $self->{fft_kw} + 1; my ($str, $mode, $rpf, $indicators) = (lc(substr($_[0], 1)), $_[1], $_[2], $_[3]); my $w = $$rpf{kw} + 1; #($str eq 'r') and ($str = 'rm'); my $win = 0; ($str =~ /w$/) and ($win = 1); my ($this, $command, $plot, $scale, $scr, $title, $plot_scale, $yoffset) = ("", "", "newplot", 1, $default->{screen}, ", title=\"$lab\"", $self->{plot_scale}, $self->{plot_yoffset}); my $labels = sprintf(", xlabel=\"R (\\A)\", ylabel=\"|\\gx(R)| (\\A\\u-%d\\d)\"", $w); my $cnt = 0; my $color; my $xrange = ""; if ($rpf) { $xrange = ", xmin=$$rpf{rmin}, xmax=$$rpf{rmax}"; }; ($self->{update_bkg}) and $self->dispatch_bkg($mode); $self->_MAKE(update_bkg=>0); ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); if ($str =~ /e/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.r, \"%s*%s.chir_mag+%s\"%s%s %s, style=lines, color=\"%s\", key=\"Env[\\gx(R)]\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $this = sprintf("plot(%s.r, \"-%s*%s.chir_mag+%s\", style=lines, color=\"%s\", key=\"\")", $group, $plot_scale, $group, $yoffset, $color); $this = wrap("", " ", $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /m/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.r, \"%s*%s.chir_mag+%s\"%s%s %s, style=lines, color=\"%s\", key=\"|\\gx(R)|\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /r/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.r, \"%s*%s.chir_re+%s\"%s%s %s, style=lines, color=\"%s\", key=\"Re[\\gx(R)]\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /i/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.r, \"%s*%s.chir_im+%s\"%s%s %s, style=lines, color=\"%s\", key=\"Im[\\gx(R)]\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $xrange, $color); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /p/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.r, \"%s.chir_pha+%s\"%s%s %s, style=lines, color=\"%s\", key=\"Phase[\\gx(R)]\"%s)", $plot, $group, $group,, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($win) { # need to scale it ($self->{update_bft}) and $self->do_bft($mode); $self->_MAKE(update_bft=>0); ifeffit("set ___x = ceil($group.chir_mag)"); # scale window to plot $scale = 1.05 * $plot_scale * Ifeffit::get_scalar("___x"); $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.r, \"%s.rwin*%.2f+%s\"%s%s %s, style=lines, color=\"%s\", key=window%s)", $plot, $group, $group, $scale, $yoffset, $labels, $scr, $xrange, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr) = ("plot", "", "", ""); ++$cnt; }; ##print $command; &$echocmd("> plotting in R-space from group \`$lab\'"); ## $command = wrap("", "", $command); $self->dispose($command, $mode); if ($$indicators[0]) { my $suff = "chir_re"; ($suff = "chir_mag") if ($str !~ /[eir]/); ($suff = "chir_pha") if ($str =~ /p/); ifeffit("set i___ndic.x = $plot_scale*$group.$suff+$yoffset"); my @x = Ifeffit::get_array("$group.r"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'r', 0); $ymin *= 1.05; $ymax *= 1.05; foreach my $i (@$indicators) { next if ($i =~ /^[01]$/); next unless (lc($i->[1]) eq 'r'); next if (lc($i->[2]) =~ /\A\s*\z/); my $val = $i->[2]; next if ($val < 0); $self->plot_vertical_line($val, $ymin, $ymax, $mode, "", 0, 0, 1) }; }; $last_plot = $command; ($self->{plot_scale}) ? &$echocmd("> plotting in R-space from group \`$lab\' ... done!") : &$errorcmd("> \`$lab\' has a plot multiplier of zero. Is that what you want?"); }; ## the argument is a character string which is decoded to indicate ## which of magnitude, phase, real, and imaginary should be plotted ## and whether the k-window should be plotted. There is also the ## option of plotting the envelope, which is the magnitude plotted ## with the negated magnitude sub plotq { my $self = shift; my ($group, $lab) = ($self->{group}, $self->{label}); if (($group eq 'Default Parameters') or ($self->{not_data})) { if ($group eq "Default Parameters") { &$errorcmd("> No data!"); return 0; }; &$errorcmd("> The group \"$lab\" cannot be plotted in q space."); return 0; }; my ($str, $mode, $rpf, $indicators) = (lc($_[0]), $_[1], $_[2], $_[3]); ($str eq 'q') and ($str = 'qi'); my $win = 0; ($str =~ /w$/) and ($win = 1); my ($this, $command, $plot, $scale, $scr, $title, $plot_scale, $yoffset) = ("", "", "newplot", 1, $default->{screen}, ", title=\"$lab\"", $self->{plot_scale}, $self->{plot_yoffset}); #my $w = $self->{fft_kw}; my $w = $$rpf{kw}; my $labels = sprintf(", xlabel=\"k (\\A\\u-1\\d)\",ylabel=\"|\\gx(q)| (\\A\\u-%d\\d)\"", $w); my $cnt = 0; my $color; my $xrange = ""; if ($rpf) { $xrange = "xmin=$$rpf{qmin}, xmax=$$rpf{qmax}, "; }; ($self->{update_bkg}) and $self->dispatch_bkg($mode); $self->_MAKE(update_bkg=>0); ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); ($self->{update_bft}) and $self->do_bft($mode); $self->_MAKE(update_bft=>0); if ($str =~ /e/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.q, \"%s*%s.chiq_mag+%s\"%s%s, style=lines, color=\"%s\",%s key=\"Env[\\gx(q)]\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $color, $xrange, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; $this = sprintf("plot(%s.q, \"-%s*%s.chiq_mag+%s\", style=lines, color=\"%s\", key=\"\")", $group, $plot_scale, $group, $yoffset, $color); $this = wrap("", " ", $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /m/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.q, \"%s*%s.chiq_mag+%s\"%s%s, style=lines, color=\"%s\",%s key=\"|\\gx(q)|\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $color, $xrange, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /r/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.q, \"%s*%s.chiq_re+%s\"%s%s, style=lines, color=\"%s\",%s key=\"Re[\\gx(q)]\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $color, $xrange, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /i/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.q, \"%s*%s.chiq_im+%s\"%s%s, style=lines, color=\"%s\",%s key=\"Im[\\gx(q)]\"%s)", $plot, $group, $plot_scale, $group, $yoffset, $labels, $scr, $color, $xrange, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($str =~ /p/) { $color = $default->{'color'.$cnt}; $this = sprintf("%s(%s.q, \"%s.chiq_pha+%s\"%s%s, style=lines, color=\"%s\",%s key=\"Phase[\\gx(q)]\"%s)", $plot, $group, $group, $yoffset, $labels, $scr, $color, $xrange, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; if ($win) { # need to scale it correctly $color = $default->{'color'.$cnt}; ifeffit("set ___x = ceil($group.chiq_mag)"); # scale window to plot $scale = 1.05 * $plot_scale * Ifeffit::get_scalar("___x"); $this = sprintf("%s(%s.q, \"%s.win*%.2f+%s\", style=lines, color=\"%s\",%s key=window%s)", $plot, $group, $group, $scale, $yoffset, $color, $title); $this = wrap("", " " x (length($plot)+1), $this) . $/; $command .= $this; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; }; ##print $command; &$echocmd("> plotting in q-space from group \`$lab\'"); ##$command = wrap("", "", $command); $self->dispose($command, $mode); if ($$indicators[0]) { my $suff = "chiq_re"; ($suff = "chiq_mag") if ($str !~ /[eir]/); ($suff = "chiq_pha") if ($str =~ /p/); ifeffit("set i___ndic.x = $plot_scale*$group.$suff+$yoffset"); my @x = Ifeffit::get_array("$group.q"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'q', 0); $ymin *= 1.05; $ymax *= 1.05; foreach my $i (@$indicators) { next if ($i =~ /^[01]$/); next if (lc($i->[1]) =~ /[r\s]/); next if (lc($i->[2]) =~ /\A\s*\z/); my $val = $i->[2]; ($val = $self->e2k($val)) if (lc($i->[1]) eq "e"); next if ($val < 0); $self->plot_vertical_line($val, $ymin, $ymax, $mode, "", 0, 0, 1) }; }; $last_plot = $command; ($self->{plot_scale}) ? &$echocmd("> plotting in q-space from group \`$lab\' ... done!") : &$errorcmd("> \`$lab\' has a plot multiplier of zero. Is that what you want?"); }; ## the argument is a character string which is decoded to indicate the ## k-weighting and whether the k-window should be plotted sub plotkq { my $self = shift; my ($group, $lab) = ($self->{group}, $self->{label}); unless (($self->{is_xmu}) or ($self->{is_chi})) { if ($group eq "Default Parameters") { &$errorcmd("> No data!"); return 0; }; &$errorcmd("> The group \"$lab\" cannot be plotted in k-space."); return 0; }; my ($str, $mode, $rpf, $indicators) = (lc($_[0]), $_[1], $_[2], $_[3]); my $win = ($str =~ /w/) ? 1 : 0; my ($this, $command, $scale, $weight, $scr, $plot_scale, $yoffset) = ("", "", 1, 1, $default->{screen}, $self->{plot_scale}, $self->{plot_yoffset}); my $color = $default->{color0}; #$weight = $self->{fft_kw}; $weight = $$rpf{kw}; my $xrange = ""; if ($rpf) { $xrange = "xmin=$$rpf{kmin}, xmax=$$rpf{kmax}, "; }; ($self->{is_xmu}) and ($self->{update_bkg}) and $self->dispatch_bkg($mode); ($self->{update_bkg}) and $self->dispatch_bkg($mode); $self->_MAKE(update_bkg=>0); ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); ($self->{update_bft}) and $self->do_bft($mode); $self->_MAKE(update_bft=>0); ## determine parameters for legend my $k; ($weight == 0) and ($k = ""); ($weight == 1) and ($k = "k "); ($weight >= 2) and ($k = "k\\u$weight\\d "); ## test if background removal is up to date $this = sprintf("newplot(%s.k, \"%s.chi*%s.k^%d+%s\",%s xlabel=\"k (\\A\\u-1\\d)\",ylabel=\"%s\\gx(k)\"%s, style=lines, color=\"%s\", key=\\gx(k), title=\"%s\")", $group, $group, $group, $weight, $yoffset, $xrange, $k, $scr, $color, $lab); $this = wrap("", " ", $this) . $/; $command .= $this; $color = $default->{color1}; $this = sprintf("plot(%s.q, \"%s.chiq_re+%s\", style=lines, color=\"%s\", key=\"Re[\\gx(q)]\")", $group, $group, $yoffset, $color); $this = wrap("", " ", $this) . $/; $command .= $this; if ($win) { ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); ifeffit("set ___x = ceil($group.chi*$plot_scale*$group.k^$weight)"); # scale window to plot $scale = 1.05 * Ifeffit::get_scalar("___x"); $color = $default->{color2}; $this = sprintf("plot(%s.k, \"%s.win*%f+%s\", style=lines, color=\"%s\", key=window)", $group, $group, $scale, $yoffset, $color); $this = wrap("", " ", $this) . $/; $command .= $this; }; &$echocmd("> plotting in k/q from group \`$lab\'"); ##$command = wrap("", "", $command); $self->dispose($command, $mode); if ($$indicators[0]) { foreach my $i (@$indicators) { next if ($i =~ /^[01]$/); next if (lc($i->[1]) =~ /[r\s]/); next if (lc($i->[2]) =~ /\A\s*\z/); my $val = $i->[2]; ($val = $self->e2k($val)) if (lc($i->[1]) eq "e"); next if ($val < 0); ifeffit("set ___x = ceil($plot_scale*$group.chi*$group.k^$weight+$yoffset)"); my $ymax = Ifeffit::get_scalar("___x") * 1.05; ifeffit("set ___x = floor($plot_scale*$group.chi*$group.k^$weight+$yoffset)"); my $ymin = Ifeffit::get_scalar("___x") * 1.05; $self->plot_vertical_line($val, $ymin, $ymax, $mode, "", 0, 0, 1) }; }; $last_plot = $command; &$echocmd("> plotting in k/q from group \`$lab\' ... done!"); ##&$echocmd(@done); }; ## the first argument indicates the type of multi-data set plot, the ## second and third are references to the groups and marked hashes. ## The options are ## e, n, d mu, normalized mu, or deriv of mu ## kw, 0, 1, 2, 3, e chi(k) with k-weight or chi(E) with k-weight ## rm, rp, rr, ri chi(R), magnitude, phase, real, imaginary ## qm, qp, qr, qi chi(q), magnitude, phase, real, imaginary sub plot_marked { my $self = shift; my $group = $self->{group}; my ($space, $mode, $r_groups, $r_marked, $rpf, $canvas, $indicators) = @_; my $m = 0; # check that something is marked map {$m ||= $_} values %$r_marked; unless ($m) { &$errorcmd("> Multiple group plot aborted. There are no marked groups."); return 1; }; $space = lc($space); $space .= $$rpf{chie} if ($space !~ /^[enqr]/); my ($x, $y, $this, $command, $plot, $w, $defw) = ("", "", "", "", "newplot", -1, $$r_groups{'Default Parameters'}->{fft_arbkw}); my $scr = $default->{screen}; my $title_string = ($$rpf{project}) ? basename($$rpf{project}) : "all marked groups"; $title_string =~ s{\.prj$}{}; my $title = ", title='$title_string'"; my ($xo, $xf, $yf, $yi); ## need to get kw from default parameters ## get the list in the order placed on the skinny canvas my @keys = sort {($canvas->bbox($$r_groups{$a}->{text}))[1] <=> ($canvas->bbox($$r_groups{$b}->{text}))[1]} (keys (%$r_marked)); my $first; foreach (@keys) { # find the first marked group name $first = $_, last if $$r_marked{$_}; }; SWITCH: { # set column names ($x, $y) = ("energy", "xmu"), last SWITCH if ($space eq 'e'); #($x, $y) = ("energy", "flat"), last SWITCH if (($space eq 'n') and $default->{flatten}); ($x, $y) = ("energy", "norm"), last SWITCH if ($space eq 'n'); #($x, $y) = ("energy", "der"), last SWITCH if ($space eq 'd'); ($x, $y, $w) = ("k", "chi", 'w'), last SWITCH if ($space eq 'kw'); ($x, $y, $w) = ("k", "chi", 0), last SWITCH if ($space eq '0'); ($x, $y, $w) = ("k", "chi", 1), last SWITCH if ($space eq '1'); ($x, $y, $w) = ("k", "chi", 2), last SWITCH if ($space eq '2'); ($x, $y, $w) = ("k", "chi", 3), last SWITCH if ($space eq '3'); ($x, $y, $w) = ("eee", "chi", 'w'), last SWITCH if ($space eq 'kwe'); ($x, $y, $w) = ("eee", "chi", 0), last SWITCH if ($space eq '0e'); ($x, $y, $w) = ("eee", "chi", 1), last SWITCH if ($space eq '1e'); ($x, $y, $w) = ("eee", "chi", 2), last SWITCH if ($space eq '2e'); ($x, $y, $w) = ("eee", "chi", 3), last SWITCH if ($space eq '3e'); ($x, $y) = ("r", "chir_mag"), last SWITCH if ($space eq 'rm'); ($x, $y) = ("r", "chir_re"), last SWITCH if ($space eq 'rr'); ($x, $y) = ("r", "chir_im"), last SWITCH if ($space eq 'ri'); ($x, $y) = ("r", "chir_pha"), last SWITCH if ($space eq 'rp'); ($x, $y) = ("q", "chiq_mag"), last SWITCH if ($space eq 'qm'); ($x, $y) = ("q", "chiq_re"), last SWITCH if ($space eq 'qr'); ($x, $y) = ("q", "chiq_im"), last SWITCH if ($space eq 'qi'); ($x, $y) = ("q", "chiq_pha"), last SWITCH if ($space eq 'qp'); }; ##print join(" ", $space, $x, $y, $w), $/; return unless &::verify_ranges($first, $x, 1); my $cnt = 0; my $color; my $labels; my $xrange = ""; SWITCH: { ($x eq 'energy') and do { my ($xn, $xx) = ($$r_groups{$first}->{bkg_e0}+$$rpf{emin}, $$r_groups{$first}->{bkg_e0}+$$rpf{emax}); $xrange = ", xmin=$xn, xmax=$xx"; last SWITCH; }; ($x eq 'k') and do { $xrange = ", xmin=$$rpf{kmin}, xmax=$$rpf{kmax}"; last SWITCH; }; ($x eq 'eee') and do { my ($xn, $xx) = ($$r_groups{$first}->{bkg_e0}+$$rpf{emin}, $$r_groups{$first}->{bkg_e0}+$$rpf{emax}); $xrange = ", xmin=$xn, xmax=$xx"; #$self->dispose("$first.eee = $first.k^2 / etok + $$r_groups{$first}->{bkg_e0}\n", $mode); last SWITCH; }; ($x eq 'r') and do { $xrange = ", xmin=$$rpf{rmin}, xmax=$$rpf{rmax}"; last SWITCH; }; ($x eq 'q') and do { $xrange = ", xmin=$$rpf{qmin}, xmax=$$rpf{qmax}"; last SWITCH; }; }; ##my $first = (keys (%$r_marked))[0]; if ($x eq "energy") { ## handle norm and deriv my $type = ""; my $smoothed = ($$rpf{smoothderiv}) ? "smoothed " : q{}; SWITCH: { ($type = $smoothed."derivative of normalized"), last SWITCH if ($$rpf{e_mderiv} and ($y eq 'norm')); ($type = $smoothed."derivative of"), last SWITCH if $$rpf{e_mderiv}; ($type = "normalized"), last SWITCH if ($y eq 'norm'); ($type = "flattened, normalized"), last SWITCH if ($y eq 'flat'); ($type = $smoothed."derivative of"), last SWITCH if ($y eq 'der'); }; $labels = ", xlabel=\"E (eV)\", ylabel=\"$type x\\gm(E)\""; my $sp = ($y eq 'norm') ? 'n' : 'e'; } elsif ($x eq "k") { my $k; SWITCH: { ($k = "k\\ukw\\d "), last SWITCH if ($w eq 'w'); ($k = ""), last SWITCH if ($w == 0); ($k = "k "), last SWITCH if ($w == 1); ($k = "k\\u$w\\d "), last SWITCH if ($w >= 2); }; $labels = sprintf(", xlabel=\"k (\\A\\u-1\\d)\",ylabel=\"%s\\gx(k) (\\A\\u-%s\\d)\"", $k, $w); } elsif ($x eq "eee") { my $k; SWITCH: { ($k = "k\\ukw\\d "), last SWITCH if ($w eq 'w'); ($k = ""), last SWITCH if ($w == 0); ($k = "k "), last SWITCH if ($w == 1); ($k = "k\\u$w\\d "), last SWITCH if ($w >= 2); }; $labels = sprintf(", xlabel=\"E (eV)\",ylabel=\"%s\\gx(E) (\\A\\u-%s\\d)\"", $k, $w); } elsif ($x eq "r") { #my $w = $self->{fft_kw}+1; my $w = ($$rpf{kw} eq 'kw') ? $self->{fft_arbkw}+1 : $$rpf{kw}+1; my $y = "|\\gx(R)|"; ($y = "Re[\\gx(R)]") if ($space eq 'rr'); ($y = "Im[\\gx(R)]") if ($space eq 'ri'); ($y = "Phase[\\gx(R)]") if ($space eq 'rp'); $labels = sprintf(", xlabel=\"R (\\A)\",ylabel=\"%s (\\A\\u-%.3g\\d)\"", $y,$w); } elsif ($x eq "q") { my $w = ($$rpf{kw} eq 'kw') ? $self->{fft_arbkw} : $$rpf{kw}; $labels = sprintf(", xlabel=\"k (\\A\\u-1\\d)\",ylabel=\"\\gx(q) (\\A\\u-%.3g\\d)\"", $w); }; my $xx = ($x eq 'r') ? 'R' : $x; &$echocmd("> plotting in $xx for all marked groups"); ##foreach (keys (%$r_marked)) { my $some_zero = 0; my ($indic_min, $indic_max) = (1000000, -1000000); my $counter = 0; foreach (@keys) { ## need to check what needs updating my $plot_scale = $$r_groups{$_}->{plot_scale}; my $lab = $$r_groups{$_}->{label}; ++$some_zero if not $plot_scale; my $yoffset = $$r_groups{$_}->{plot_yoffset}; if ($$r_marked{$_}) { ## determine the line type for this 'un $counter++; my $style = 'lines'; if ($default->{linetypes}) { use integer; if ($counter < 40) { $style = (qw[lines dashed dotted dot-dash])[$counter / 10]; } else { $style = "linespoints" . ($counter/10 - 3); }; }; next if (($x ne 'energy') and ($$r_groups{$_}->{not_data})); next if (($x ne 'energy') and ($$r_groups{$_}->{is_xanes})); next if (($x eq 'energy') and (not ($$r_groups{$_}->{is_xmu} or $$r_groups{$_}->{is_nor} or $$r_groups{$_}->{not_data}))); next if (($x eq 'eee') and (not ($$r_groups{$_}->{is_xmu} or $$r_groups{$_}->{is_nor} or $$r_groups{$_}->{is_chi}))); next if (($x eq 'eee') and ($$r_groups{$_}->{not_data})); ## verify ranges are in correct order next if ($$r_groups{$_}->{is_xmu} and ($$r_groups{$_}->{bkg_pre1} > $$r_groups{$_}->{bkg_pre2})); next if ($$r_groups{$_}->{is_xmu} and ($$r_groups{$_}->{bkg_nor1} > $$r_groups{$_}->{bkg_nor2})); next if ($$r_groups{$_}->{is_xmu} and ($$r_groups{$_}->{bkg_spl1} > $$r_groups{$_}->{bkg_spl2})); next if (($space =~ /^[qr]/) and ($$r_groups{$_}->{fft_kmin} > $$r_groups{$_}->{fft_kmax})); next if (($space =~ /^q/) and ($$r_groups{$_}->{bft_rmin} > $$r_groups{$_}->{bft_rmax})); unless (($y eq 'xmu') or ($x eq 'eee')) { # don't need to update bkg if plotting mu(E) $$r_groups{$_}->dispatch_bkg($mode) if ($$r_groups{$_}->{update_bkg}); $$r_groups{$_}->_MAKE(update_bkg=>0); }; if ($space =~ /^[qr]/) { ($$r_groups{$_}->{update_fft}) and $$r_groups{$_}->do_fft($mode, $rpf); $$r_groups{$_}->_MAKE(update_fft=>0); }; if ($space =~ /^q/) { ($$r_groups{$_}->{update_bft}) and $$r_groups{$_}->do_bft($mode); $$r_groups{$_}->_MAKE(update_bft=>0); }; $color = $default->{'color'.$cnt%10}; my $indent = " " x (length($plot) + 1); ## kw-weighted chi(k) data if (($x eq 'k') and ($w eq 'w')) { my $w = ($$rpf{kw} eq 'kw') ? $$r_groups{$_}->{fft_arbkw} : $$rpf{kw}; $this = sprintf("%s(%s.k, \"%s*%s.chi*%s.k^%s+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $plot_scale, $_, $_, $w, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $plot_scale*$_.chi*$_.k^$w+$yoffset"); my @x = Ifeffit::get_array("$_.k"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'k', 0); $ymin *= 1.05; $ymax *= 1.05; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); ## integer weighted chi(k) data } elsif (($x eq 'k') and ($w != 0)) { $this= sprintf("%s(%s.k, \"%s*%s.chi*%s.k^%s+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $plot_scale, $_, $_, $w, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $plot_scale*$_.chi*$_.k^$w+$yoffset"); my @x = Ifeffit::get_array("$_.k"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'k', 0); $ymin *= 1.05; $ymax *= 1.05; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); ## kw weighted chi(E) data } elsif (($x eq 'eee') and ($w eq 'w')) { $self->dispose("set $_.eee = $_.k^2 / etok + $$r_groups{$_}->{bkg_e0}\n", $mode); my $ww = ($$rpf{kw} eq 'kw') ? $$r_groups{$_}->{fft_arbkw} : $$rpf{kw}; $this = sprintf("%s(%s.eee, \"%s*%s.chi*%s.k^%s+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $plot_scale, $_, $_, $ww, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $plot_scale*$_.chi*$_.k^$ww+$yoffset"); my @x = Ifeffit::get_array("$first.eee"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'e', $$r_groups{$first}->{bkg_e0}); $ymin *= 1.05; $ymax *= 1.05; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); ## integer weighted chi(E) data } elsif (($x eq 'eee') and ($w =~ /[123]/)) { $self->dispose("set $_.eee = $_.k^2 / etok + $$r_groups{$_}->{bkg_e0}\n", $mode); $this= sprintf("%s(%s.eee, \"%s*%s.chi*%s.k^%s+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $plot_scale, $_, $_, $w, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $plot_scale*$_.chi*$_.k^$w+$yoffset"); my @x = Ifeffit::get_array("$first.eee"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'e', $$r_groups{$first}->{bkg_e0}); $ymin *= 1.05; $ymax *= 1.05; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); ## deriv(mu(E)) data } elsif (($$rpf{e_mderiv} eq 'd') and ($x eq 'energy') and (not $$r_groups{$_}->{not_data})) { my $eshift = $$r_groups{$_}->{bkg_eshift}; $self->dispose("set $_.smooth = deriv($_.$y)/deriv($group.energy)", $mode); if ($$rpf{smoothderiv}) { foreach my $it (1 .. $$rpf{smoothderiv}) { $self->dispose("set $_.smooth = smooth($_.smooth)", $mode); }; }; $this = sprintf("%s(%s.%s+%s, \"%s*%s.smooth+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $x, $eshift, $plot_scale, $_, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $plot_scale*(deriv($_.$y)/deriv($group.energy))+$yoffset"); my @x = Ifeffit::get_array("$_.energy"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'e', $$r_groups{$first}->{bkg_e0}); $ymin *= 1.05; $ymax *= 1.05; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); ## all other data in energy } elsif ($x eq 'energy') { my $eshift = $$r_groups{$_}->{bkg_eshift}; my $yy = $y; (($$r_groups{$_}->{is_nor}) and ($y eq 'norm')) and ($yy = 'xmu'); (($y eq 'norm') and ($$r_groups{$_}->{bkg_flatten})) and ($yy = 'flat'); ($$r_groups{$_}->{not_data}) and ($yy = 'det'); my $mult = ($$r_groups{$_}->{not_data} or $$r_groups{$_}->{is_xanes} or $$r_groups{$_}->{is_nor}) ? "$plot_scale*" : ''; $this = sprintf("%s(%s.%s+%s, \"%s%s.%s+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $x, $eshift, $mult, $_, $yy, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $mult$_.$yy+$yoffset"); my @x = Ifeffit::get_array("$_.energy"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, 'e', $$r_groups{$first}->{bkg_e0}); my $diff = $ymax-$ymin; $ymin -= $diff/20; $ymax += $diff/20; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); ## all other data } else { $this = sprintf("%s(%s.%s, \"%s*%s.%s+%s\"%s%s%s, style=%s, color=\"%s\", key=\"%s\"%s)", $plot, $_, $x, $plot_scale, $_, $y, $yoffset, $labels, $scr, $xrange, $style, $color, $lab, $title); $this = wrap("", $indent, $this) . $/; $command .= $this; ## determine indicator boundries ifeffit("set i___ndic.x = $plot_scale*$_.$y+$yoffset"); my @x = Ifeffit::get_array("$_.$x"); my @y = Ifeffit::get_array("i___ndic.x"); my ($ymin, $ymax) = $self->floor_ceil(\@x, \@y, $rpf, lc($x), 0); $ymin *= 1.05; $ymax *= 1.05; ($indic_max = $ymax) if ($ymax > $indic_max); ($indic_min = $ymin) if ($ymin < $indic_min); }; ($plot, $labels, $scr, $title) = ("plot", "", "", ""); ++$cnt; #$title .= "$_ "; }; }; #$command .= ("plot(title=$title)\n"); ##print $command; ##$command = wrap("", "", $command); $self->dispose($command, $mode); if ($$indicators[0]) { foreach my $i (@$indicators) { next if ($i =~ /^[01]$/); next if (lc($i->[1]) =~ /^\s*$/); next if (($x ne "r") and (lc($i->[1]) eq "r")); next if (($x eq "r") and (lc($i->[1]) ne "r")); my $val = $i->[2]; ($val = $self->e2k($val)) if (($x =~ /[kq]/) and (lc($i->[1]) eq "e")); ($val = $self->k2e($val) + $$r_groups{$first}->{bkg_e0}) if (($x =~ /^e/) and (lc($i->[1]) =~ /[kq]/)); next if ($val < 0); $self->plot_vertical_line($val, $indic_min, $indic_max, $mode, "", 0, 0, 1) }; }; $last_plot = $command; ($xx = "chi(E)") if ($xx eq 'eee'); ($some_zero) ? &$errorcmd("> WARNING: One or more of the groups plotted had plot multipliers set to zero.") : &$echocmd("> plotting in $xx for all marked groups ... done!"); }; ## args are: x-position, y-range, plotting mode, key, yoffset, and ## newplot flag sub plot_vertical_line { my $self = shift; my ($x, $ymin, $ymax, $mode, $key, $yoffset, $new, $style) = @_; my $delta = $ymax - $ymin; my ($line, $color) = ($style==1) ? ($default->{indicatorline}, $default->{indicatorcolor}) : ($default->{borderline}, $default->{bordercolor}); $self->dispose("set(v___ert.x = $x*ones(2), v___ert.y = range($ymin, $ymax, $delta))", $mode); if ($new) { $self->dispose("newplot(v___ert.x, \"v___ert.y+$yoffset\", key=\"$key\", style=$line, color=\"$color\")", $mode); } else { $self->dispose("plot(v___ert.x, \"v___ert.y+$yoffset\", key=\"$key\", style=$line, color=\"$color\")", $mode); }; }; sub plot_window { my $self = shift; my ($new, $space, $mode, $color, $rpf) = @_; my $group = $self->{group}; my $yoffset = $self->{plot_yoffset}; my $plot_scale = $self->{plot_scale}; my $plot = ($new) ? "newplot" : "plot"; my $this; SWITCH: { (lc($space) =~ /^[kq]$/) and do { ($self->{update_fft}) and $self->do_fft($mode, $rpf); $self->_MAKE(update_fft=>0); my $weight = $$rpf{kw}; ifeffit("set ___x = ceil($group.chi*$plot_scale*$group.k^$weight)"); # scale window to plot my $scale = 1.05 * Ifeffit::get_scalar("___x"); $color ||= $default->{color9}; $this = sprintf("%s(%s.k, \"%s.win*%f+%s\", style=lines, color=\"%s\", key=window)", $plot, $group, $group, $scale, $yoffset, $color); $this = wrap("", " ", $this) . $/; last SWITCH; }; (lc($space) eq 'r') and do { ($self->{update_bft}) and $self->do_bft($mode); $self->_MAKE(update_bft=>0); ifeffit("set ___x = ceil($group.chir_mag)"); # scale window to plot my $scale = 1.05 * $plot_scale * Ifeffit::get_scalar("___x"); $color ||= $default->{color9}; $this = sprintf("%s(%s.r, \"%s.rwin*%.2f+%s\", style=lines, color=\"%s\", key=window)", $plot, $group, $group, $scale, $yoffset, $color); last SWITCH; }; }; $self->dispose($this, $mode); }; ###################################################################### ## Analysis methods ## These methods do not rely on ifeffit program variables. Instead ## they construct the full command from the hash values for the ## group. This obviates the need to keep track of the current state of ## the program variables at the cost of longer commands and keeping ## clear which is the current group. sub dispatch_bkg { my $self = shift; return if $self->{not_data}; my $mode = $_[0]; if ($self->{bkg_cl}) { $self -> do_bkg_cl($mode); } else { $self -> do_background($mode); }; }; sub set_clamp { my $self = shift; my $key = ucfirst(lc($_[0])); my $val = int($_[1]); $clamp{$key} = $val; return 1; }; sub do_background { my $self = shift; my $mode = $_[0]; my $group = $self->{group}; my $label = $self->{label}; ## why is this necessary??? my $precmd = "(\"$group.energy+$self->{bkg_eshift}\", $group.xmu, "; $precmd .= "e0=$self->{bkg_e0}, "; $precmd .= "pre1=$self->{bkg_pre1}, "; $precmd .= "pre2=$self->{bkg_pre2}, "; $precmd .= "norm_order=$self->{bkg_nnorm}, "; $precmd .= "norm1=$self->{bkg_nor1}, "; $precmd .= "norm2=$self->{bkg_nor2})\n"; $precmd = wrap("pre_edge", " ", $precmd); ## vvvvvvvvvvvvv Is this the right thing to do?? my $command = "(\"$group.energy+$self->{bkg_eshift}\", $group.xmu, "; unless ($self->{bkg_stan} =~ /None/) { ## selecting the standard back on the main window checks to see ## that it is up to date $command .= "k_std=$self->{bkg_stan}.k, chi_std=$self->{bkg_stan}.chi, "; }; $command .= "e0=$self->{bkg_e0}, "; my $fixed = 0; if ($self->{bkg_fixstep}) { $command .= "edge_step=$self->{bkg_step}, do_pre=F, "; $fixed = $self->{bkg_step}; }; #elsif ($self->{is_nor}) { $command .= "edge_step=1, "; } $command .= "rbkg=$self->{bkg_rbkg}, "; $command .= "kmin=$self->{bkg_spl1}, "; $command .= "kmax=$self->{bkg_spl2}, "; $command .= "kweight=$self->{bkg_kw}, "; $command .= "dk=$self->{bkg_dk}, "; $command .= "kwindow=$self->{bkg_win}"; #$command .= "do_pre=false"; #unless ($self->{is_nor}) { $command .= ", pre1=$self->{bkg_pre1}"; $command .= ", pre2=$self->{bkg_pre2}"; $command .= ", fnorm=yes" if ($self->{bkg_fnorm}); $command .= ", norm_order=$self->{bkg_nnorm}"; $command .= ", norm1=$self->{bkg_nor1}"; $command .= ", norm2=$self->{bkg_nor2}"; #}; ($self->{bkg_clamp1} ne 'None') and $command .= ", clamp1=$clamp{$self->{bkg_clamp1}}"; ($self->{bkg_clamp2} ne 'None') and $command .= ", clamp2=$clamp{$self->{bkg_clamp2}}"; if (($self->{bkg_clamp1} ne 'None') or ($self->{bkg_clamp2} ne 'None')) { my $n = int($self->{bkg_nclamp}); $command .= ", nclamp=$n"; }; $command .= ", interp=$default->{interp}"; $command .= ")\n"; $command = wrap("spline", " ", $command); if ($self->{is_xanes}) { &$echocmd("> normalizing \`$label\' ..."); } else { &$echocmd("> removing background from \`$label\' ..."); }; ## print $command; #$self->{is_nor} or $self->dispose($precmd, $mode); $self->_MAKE(bkg_nc0 => Ifeffit::get_scalar("norm_c0"), bkg_nc1 => Ifeffit::get_scalar("norm_c1"), bkg_nc2 => Ifeffit::get_scalar("norm_c2")); my $before = Ifeffit::get_scalar("edge_step"); $self->_MAKE(bkg_slope => ($self->{is_xmudat}) ? 0 : Ifeffit::get_scalar("pre_slope")); $self->_MAKE(bkg_int => ($self->{is_xmudat}) ? 0 : Ifeffit::get_scalar("pre_offset")); $self->_MAKE(bkg_step => $fixed || sprintf "%.7f", Ifeffit::get_scalar("edge_step")); $self->_MAKE(bkg_fitted_step => $self->{bkg_step}) unless $fixed; $self->_MAKE(bkg_fitted_step => 1) if ($self->{is_nor}); $self->dispose("$command", $mode) unless $self->{is_xanes}; my $after = Ifeffit::get_scalar("edge_step"); my $correction = ($before) ? $after/$before : 0; my $cmd = ($self->{is_nor}) ? sprintf("set ___x = npts(%s.energy)\nset %s.preline = zeros(___x)\n", $group, $group) : sprintf("set %s.preline = %g+%g*(%s.energy + %g)\n", $group, $self->{bkg_int}, $self->{bkg_slope}, $group, $self->{bkg_eshift}); $self->dispose($cmd, $mode); $self->_MAKE(update_bkg => 0, update_fft => 1, bkg_cl => 0); my $xcmd = q{}; if ($self->{is_xanes}) { $xcmd = sprintf("set(%s.prex = (%s.xmu-%s.preline),\n", $group, $group, $group); $xcmd .= sprintf(" %s.norm = (%s.xmu-%s.preline)/%g,\n", $group, $group, $group, $self->{bkg_step}); $xcmd .= sprintf(" %s.postline = %g+%g*(%s.energy+%f)+%g*(%s.energy+%f)**2)\n", $group, $self->{bkg_nc0}, $self->{bkg_nc1}, $group, $self->{bkg_eshift}, $self->{bkg_nc2}, $group, $self->{bkg_eshift}); } elsif ($self->{is_xmudat}) { $xcmd = sprintf("set(%s.prex = %s.xmu,\n", $group, $group); $xcmd .= sprintf(" %s.norm = %s.xmu)\n", $group, $group); } else { $xcmd = sprintf("set %s.prex = %s.pre\n", $group, $group); if (abs($correction - 1) > DELTA) { $xcmd .= "## the next line corrects a bug in Ifeffit 1.2.11 in which the spline command does not respect the supplied value of norm_order \n"; $xcmd .= sprintf("set %s.norm = %f*%s.norm\n", $group, $correction, $group) }; }; $self->dispose($xcmd, $mode); ## why am I having trouble with these two??????? this should not be necessary!!!! $self->{bkg_slope} = ($self->{is_xmudat}) ? 0 : Ifeffit::get_scalar("pre_slope"); $self->{bkg_int} = ($self->{is_xmudat}) ? 0 : Ifeffit::get_scalar("pre_offset"); ## make flattened normalized data $command = "## make the flattened, normalized spectrum\n"; $command .= "## flat_cN are the difference in slope and curvature between\n"; $command .= "## the pre- and post-edge polynomials\n"; $command .= sprintf("set %s.postline = %g+%g*(%s.energy+%f)+%g*(%s.energy+%f)**2\n", $group, $self->{bkg_nc0}, $self->{bkg_nc1}, $group, $self->{bkg_eshift}, $self->{bkg_nc2}, $group, $self->{bkg_eshift}); $command .= "step $group.energy $self->{bkg_eshift} $self->{bkg_e0} $group.theta\n"; if ($self->{bkg_fixstep} or $self->{is_nor} or $self->{is_xanes}) { ## the edge step is fixed, so we have to regress the flat_c? values my ($flat1, $flat2) = ($self->{bkg_e0}+$self->{bkg_nor1}-$self->{bkg_eshift}, $self->{bkg_e0}+$self->{bkg_nor2}-$self->{bkg_eshift}); my $shift = $self->{bkg_eshift}; $command .= "guess(flat_c0=0, flat_c1=0)\n"; if (($flat2-$flat1) < 300) { $command .= "set(flat_c2=0)\n"; } elsif ($self->{bkg_nnorm} == 2) { $command .= "set(flat_c2=0)\n"; } else { $command .= "guess(flat_c2=0)\n"; }; $command .= "def($group.line = (flat_c0 + flat_c1*($group.energy+$shift) + flat_c2*($group.energy+$shift)**2),\n"; $command .= " $group.resid = $group.prex - $group.line)\n"; $command .= "minimize($group.resid, x=$group.energy, xmin=$flat1, xmax=$flat2)\n"; #$command .= "show flat_c0 flat_c1 flat_c2\n"; $command .= "unguess\n"; #$command .= "set $group.line = $group.line * $self->{bkg_step} / $self->{bkg_fitted_step}\n"; #$command .= "set $group.line = (flat_c0 * $self->{bkg_step} / $self->{bkg_fitted_step}) + flat_c1*($group.energy+$shift) + flat_c2*($group.energy+$shift)**2\n" # if $fixed; } else { my $shift = $self->{bkg_eshift}; $command .= "set(flat_c0=$self->{bkg_nc0} - $self->{bkg_int},\n"; $command .= " flat_c1=$self->{bkg_nc1} - $self->{bkg_slope},\n"; if ($self->{bkg_nnorm} == 2) { $command .= " flat_c2=0,\n"; } else { $command .= " flat_c2=$self->{bkg_nc2},\n"; }; $command .= " $group.line = (flat_c0 + flat_c1*($group.energy+$shift) + flat_c2*($group.energy+$shift)**2))\n"; }; ## make sure that a fitted edge step actually exists... $self->_MAKE(bkg_fitted_step => $self->{bkg_step}) unless $self->{bkg_fitted_step}; $command .= "set($group.flat = (($self->{bkg_fitted_step} - $group.line)*$group.theta + $group.prex) / $self->{bkg_step})\n"; $command .= "set($group.fbkg = ($group.bkg-$group.preline+($self->{bkg_fitted_step}-$group.line)*$group.theta)/$self->{bkg_step})\n" unless $self->{is_xanes}; $self->dispose($command, $mode); ##&$echocmd("---> flattened"); if ($self->{is_xanes}) { &$echocmd("> normalizing \`$label\' ... done!"); } else { &$echocmd("> removing background from \`$label\' ... done!"); }; }; ## $command .= "guess(flat_c0=0, flat_c1=0, flat_c2=0)\n"; ## $command .= "def $group.line = (flat_c0 + flat_c1*$group.energy + flat_c2*$group.energy**2)\n"; ## $command .= "def $group.resid = $group.pre - $group.line\n"; ## $command .= "minimize($group.resid, x=$group.energy, xmin=$flat1, xmax=$flat2)\n"; ## $command .= "unguess\n"; sub do_bkg_cl { my $self = shift; my $mode = $_[0]; my $group = $self->{group}; my $label = $self->{label}; my $iz = get_Z($self->{bkg_z}); my $command = "(z=$iz, group=$group, "; ## vvvvvvvv Is this the right thing to do?? $command .= "energy=$group.energy+$self->{bkg_eshift}, xmu=$group.xmu, "; $command .= "e0=$self->{bkg_e0}, "; my $fixed = 0; if ($self->{bkg_fixstep}) { $command .= "edge_step=$self->{bkg_step}, "; $fixed = $self->{bkg_step}; } elsif ($self->{is_nor}) { $command .= "edge_step=1, "; } $command .= "pre1=$self->{bkg_pre1}, "; $command .= "pre2=$self->{bkg_pre2}, "; $command .= "norm1=$self->{bkg_nor1}, "; $command .= "norm2=$self->{bkg_nor2}, "; $command .= "interp=$default->{interp})\n"; $command = wrap("bkg_cl", " ", $command); &$echocmd("> removing background from \`$label\'"); ## print $command; $self->dispose($command, $mode); $self->_MAKE(bkg_slope => Ifeffit::get_scalar("pre_slope"), bkg_int => Ifeffit::get_scalar("pre_offset"), bkg_nc0 => Ifeffit::get_scalar("norm_c0"), bkg_nc1 => Ifeffit::get_scalar("norm_c1"), bkg_nc2 => Ifeffit::get_scalar("norm_c2"), update_bkg => 0, update_fft => 1, bkg_cl => 1); $self->_MAKE(bkg_step => $fixed || sprintf "%.7f", Ifeffit::get_scalar("edge_step")); $self->_MAKE(bkg_fitted_step => $self->{bkg_step}) unless $fixed; &$echocmd("> removing background from \`$label\' ... done!"); }; sub do_fft { my $self = shift; return if $self->{not_data}; my ($mode, $rpf) = @_; my $group = $self->{group}; my $label = $self->{label}; my $kw = ($$rpf{kw} eq 'kw') ? $self->{fft_arbkw} : $$rpf{kw}; ## verify values my $command = "($group.chi, "; $command .= "k=$group.k, ", $command .= "kweight=$kw, "; $command .= "kmin=$self->{fft_kmin}, "; $command .= "kmax=$self->{fft_kmax}, "; $command .= "dk=$self->{fft_dk}, "; $command .= "kwindow=$self->{fft_win}, "; $command .= "rmax_out=$Ifeffit::Group::rmax_out"; if (lc($self->{fft_pc}) eq 'on') { my $str = join(" ", lc($self->{bkg_z}), lc($self->{fft_edge})); ($command .= ", pc_edge=\"$str\", pc_caps=1"); }; $command .= ")\n"; $command = wrap("fftf", " ", $command); &$echocmd("> forward transforming \`$label\'"); $self->dispose($command, $mode); $self->_MAKE(update_fft=>0); &$echocmd("> forward transforming \`$label\' ... done!"); ##print $command; }; sub do_bft { my $self = shift; return if $self->{not_data}; my $mode = $_[0]; my $group = $self->{group}; my $label = $self->{label}; ## verify values my $command = "(real=$group.chir_re, imag=$group.chir_im, "; $command .= "rmin=$self->{bft_rmin}, "; $command .= "rmax=$self->{bft_rmax}, "; $command .= "dr=$self->{bft_dr}, "; $command .= "rwindow=$self->{bft_win})\n"; $command = wrap("fftr", " ", $command); ##print $command; &$echocmd("> back transforming \`$label\'"); $self->_MAKE(update_bft=>0); $self->dispose($command, $mode); &$echocmd("> back transforming \`$label\' ... done!"); }; ###################################################################### ## Merging methods sub merge { my $self = shift; my ($space, $weight, $mode, $r_groups, $r_marked, $rpf, $canvas) = @_; &$echocmd("> Merging ... "); push @{$self->{titles}}, "Merge in $space space of:"; my $group = $self->{group}; $self -> _MAKE(is_merge=>lc($space)); my $is_xanes = 0; my ($x, $y1, $y2, $y3, $y4); SWITCH: { # get columns ($x, $y1, $y2) = ("energy", "xmu", ""), last SWITCH if (lc($space) eq 'e'); ($x, $y1, $y2) = ("energy", "norm", ""), last SWITCH if (lc($space) eq 'n'); ($x, $y1, $y2) = ("k", "chi", ""), last SWITCH if (lc($space) eq 'k'); ($x, $y1, $y2) = ("r", "chir_re", "chir_im"), last SWITCH if (lc($space) eq 'r'); ($x, $y1, $y2) = ("q", "chiq_re", "chiq_im"), last SWITCH if (lc($space) eq 'q'); }; MP: { # handle complex data (rsp and qsp) ($y3, $y4) = ("chir_mag", "chir_pha"), last MP if (lc($space) eq 'r'); ($y3, $y4) = ("chiq_mag", "chiq_pha"), last MP if (lc($space) eq 'q'); }; ## get the list of marked groups in the order placed on the group list my @ll = sort {($canvas->bbox($$r_groups{$a}->{text}))[1] <=> ($canvas->bbox($$r_groups{$b}->{text}))[1]} (keys (%$r_marked)); my (@list, @list2); # get the list of marked groups map {if ($$r_marked{$_}) {push @list, $_; push @list2, $_}} @ll; my $first = $list[0]; SWITCH: { # deal with the first element in the ($y1 eq 'norm') and do { # list to get the command strings started ($$r_groups{$first} -> {update_bkg}) and $$r_groups{$first} -> dispatch_bkg($mode); last SWITCH; }; ($x eq 'k') and do { ($$r_groups{$first} -> {update_bkg}) and $$r_groups{$first} -> dispatch_bkg($mode); last SWITCH; }; ($x eq 'r') and do { ($$r_groups{$first} -> {update_bkg}) and $$r_groups{$first} -> dispatch_bkg($mode); ($$r_groups{$first} -> {update_fft}) and $$r_groups{$first} -> do_fft($mode); last SWITCH; }; ($x eq 'q') and do { ($$r_groups{$first} -> {update_bkg}) and $$r_groups{$first} -> dispatch_bkg($mode); ($$r_groups{$first} -> {update_fft}) and $$r_groups{$first} -> do_fft($mode); ($$r_groups{$first} -> {update_bft}) and $$r_groups{$first} -> do_bft($mode); last SWITCH; }; }; ## find longest common abscissa range in the marked groups. ## interpolate over this range. intrpolating just over the range of ## the first group might lead to extrapolation in other groups. my @first_absc = Ifeffit::get_array("$first.$x"); my ($xmin, $xmax) = ($first_absc[0], $first_absc[$#first_absc]); foreach (@list) { # make sure they are all up-to-date SWITCH: { &$echocmd("> bringing \"" . $$r_groups{$_} -> {label} . "\" up to date for merge in $y1..."); ($y1 eq 'xmu') and do{ $is_xanes ||= $$r_groups{$_} -> {is_xanes}; last SWITCH; }; ($y1 eq 'norm') and do{ ($$r_groups{$_} -> {update_bkg}) and $$r_groups{$_} -> dispatch_bkg($mode); $is_xanes ||= $$r_groups{$_} -> {is_xanes}; last SWITCH; }; ($x eq 'k') and do{ ($$r_groups{$_} -> {update_bkg}) and $$r_groups{$_} -> dispatch_bkg($mode); last SWITCH; }; ($x eq 'r') and do{ ($$r_groups{$_} -> {update_bkg}) and $$r_groups{$_} -> dispatch_bkg($mode); ($$r_groups{$_} -> {update_fft}) and $$r_groups{$_} -> do_fft($mode); last SWITCH; }; ($x eq 'q') and do{ ($$r_groups{$_} -> {update_bkg}) and $$r_groups{$_} -> dispatch_bkg($mode); ($$r_groups{$_} -> {update_fft}) and $$r_groups{$_} -> do_fft($mode); ($$r_groups{$_} -> {update_bft}) and $$r_groups{$_} -> do_bft($mode); last SWITCH; }; }; my @this = Ifeffit::get_array("$_.$x"); my ($x1, $x2) = ($this[0], $this[$#this]); ($xmin = $x1) if ($x1 > $xmin); ($xmax = $x2) if ($x2 < $xmax); }; $self->dispose("set(i___n = nofx($first.$x, $xmin), i___x = nofx($first.$x, $xmax))", 1); my $imin = int Ifeffit::get_scalar("i___n") - 1; my $imax = int Ifeffit::get_scalar("i___x") - 1; $self->dispose("erase i___n i___x", 1); my @abscissa = @first_absc[$imin .. $imax]; Ifeffit::put_array("$group.$x", \@abscissa); ## start command strings if ($x eq 'energy') { $self -> dispose("set $group.$x = $group.$x+$$r_groups{$first}->{bkg_eshift}", $mode); }; my ($cmd, $cmd2, $file, $n) = ("set $group.$x = $first.$x\n", "", "merge of ", 0); my $sets = "set(___x = npts($group.$x),\n"; $sets .= " $group.$y1 = zeros(___x),\n"; $sets .= " $group.stddev = zeros(___x))"; $self -> dispose($sets, $mode); (($x eq 'r') or ($x eq 'q')) and ($self -> dispose("set $group.$y2 = zeros(___x)", $mode)); my $is_detector = 0; my $sum = 0; foreach (@list) { &$echocmd("> interpolating \"" . $$r_groups{$_} -> {label} . "\" to merge grid ..."); my $noise = $$r_groups{$_}->{importance}; if ($weight ne 'u') { my @noise = $$r_groups{$_}->chi_noise($rpf); $noise = ($x eq 'r') ? $noise[1] : $noise[0]; }; $sum += $noise; $file .= $$r_groups{$_}->{label} . ", "; my $esh = ($x eq 'energy') ? $$r_groups{$_}->{bkg_eshift} : 0; ## keep a running tally for mean and std. dev. if ($x eq 'energy') { # worry about e0 shifts my $yy = $y1; # worry about summing detector data (($yy, $is_detector) = ("det", 1)) if $$r_groups{$_}->{not_data}; ($yy = 'flat') if ((lc($space) eq 'n') and $$r_groups{$_}->{bkg_flatten}); $self -> dispose("set($_.merge = qinterp($_.$x+$esh, $_.$yy, $group.$x), $group.$y1 = $group.$y1 + $noise*$_.merge)", $mode); } else { $self -> dispose("set($_.merge = qinterp($_.$x, $_.$y1, $group.$x),$group.$y1 = $group.$y1 + $noise*$_.merge)", $mode); }; ++$n; if (($x eq 'r') or ($x eq 'q')) { $self -> dispose("set($_.merge2 = qinterp($_.$x, $_.$y2, $group.$x), $group.$y2 = $group.$y2 + $noise*$_.merge2)", $mode); ## need a standard deviation of this part as well $self -> dispose("erase $_.merge2", $mode); }; }; my $yy = $y1; # worry about summing detector data ($yy = "det") if $is_detector; $self -> dispose("set $group.$yy = $group.$y1 / $sum", $mode); foreach (@list2) { # compute the variance, title lines &$echocmd("> computing contribution of \"" . $$r_groups{$_} -> {label} . "\" to varience ..."); my $noise = $$r_groups{$_}->{importance}; if ($weight ne 'u') { my @noise = $$r_groups{$_}->chi_noise($rpf); $noise = ($x eq 'r') ? $noise[1] : $noise[0]; }; my $esh = 0; my $string = "** " . $$r_groups{$_} -> {file}; ##$$r_groups{$_}->{is_rec} && ($string .= ", $_"); push @{$self->{titles}}, $string; if ($x eq 'energy') { # worry about e0 shifts my $yy = $y1; # worry about summing detector data ($yy = "det") if $$r_groups{$_}->{not_data}; my $yyy = $y1; # worry about summing detector data ($yyy = "det") if $$r_groups{$_}->{not_data}; ($yyy = 'flat') if ((lc($space) eq 'n') and $$r_groups{$_}->{bkg_flatten}); $esh = $$r_groups{$_}->{bkg_eshift}; $self -> dispose("set($_.merge = qinterp($_.$x+$esh, $_.$yyy, $group.$x), $group.stddev = $group.stddev + $noise*($_.merge-$group.$yy)**2)", $mode); } else { $self -> dispose("set($_.merge = qinterp($_.$x, $_.$y1, $group.$x), $group.stddev = $group.stddev + $noise*($_.merge-$group.$y1)**2)", $mode); }; $self -> dispose("erase $_.merge", $mode); ## need second column standard deviation also }; $self -> dispose("set $group.stddev = sqrt(($group.stddev * $n) / ($sum*($n-1)))", $mode); $self -> put_titles(); if ($y1 eq 'norm') { $self -> dispose("set $group.xmu = $group.norm\n", $mode); }; if (($x eq 'r') or ($x eq 'q')) { $self -> dispose("set $group.$y2 = $group.$y2 / $n", $mode); $self -> dispose($cmd2, $mode); my $str = sprintf("set(%s.%s = sqrt(%s.%s**2 + %s.%s**2),\n", $group, $y3, $group, $y1, $group, $y2); $str .= sprintf(" %s.%s = atan(%s.%s / %s.%s))\n", $group, $y4, $group, $y2, $group, $y1); $self -> dispose($str, $mode); ## } elsif ($x eq 'energy') { ## $self -> dispose("set $group.xmu = $group.norm\n", $mode); }; $file =~ s/, $//; &$echocmd("> Merging ... done!"); return ($file, $first, $is_detector, $is_xanes); }; sub chi_noise { my $self = shift; my ($rpf) = @_; $self ->dispatch_bkg if $self->{update_bkg}; my $group = $self->{group}; my $string = "($group.chi, k=$group.k, "; foreach (qw(kmin kmax dk kwindow)) { my $this = "fft_".$_; ($this = "fft_win") if ($_ eq 'kwindow'); my $val = $self->{$this}; if (($_ eq 'kmax') and ($val == 999)) { $self -> dispose("___x = ceil($self->{group}.k)\n", 1); $val = Ifeffit::get_scalar("___x"); }; $string .= "$_=$val, "; }; $string .= "kweight=$$rpf{kw}, "; $string =~ s/, $/\)\n/; $string = wrap("\nchi_noise", " ", $string); $self->dispose($string, 5); $string = sprintf("## epsk=%.6g epsR=%.6g kmax_suggest=%.3f\n\n", Ifeffit::get_scalar("epsilon_k"), Ifeffit::get_scalar("epsilon_r"), Ifeffit::get_scalar("kmax_suggest")); $self->dispose($string, 5); return (Ifeffit::get_scalar("epsilon_k"), Ifeffit::get_scalar("epsilon_r"), Ifeffit::get_scalar("kmax_suggest")); }; sub kmax_suggest { my $self = shift; my ($rpf) = @_; my @noise = $self->chi_noise($rpf); $self -> _MAKE(fft_kmax => $noise[2], update_fft=>1); return $noise[2]; }; sub param_summary { my $self = shift; my $text = ""; $text .= sprintf(". Element=%s Edge=%s\n", $self->{bkg_z}, $self->{fft_edge}); $text .= "Background parameters\n"; $text .= sprintf(". E0=%.3f Eshift=%.3f Rbkg=%.3f . Standard=%s . Kweight=%.1f Edge step=%.3f . Fixed step=%s Flatten=%s . Pre-edge range: [ %.3f : %.3f ] . Pre-edge line: %.5g + %.5g * E . Normalization range: [ %.3f : %.3f ] . Post-edge polynomial: %.5g + %.5g * E + %.5g * E^2 . Spline range: [ %.3f : %.3f ] Clamps: %s/%s ", $self->{bkg_e0}, $self->{bkg_eshift}, $self->{bkg_rbkg}, $self->{bkg_stan_lab}, $self->{bkg_kw}, $self->{bkg_step}, ($self->{bkg_fixstep}?'yes':'no'), ($self->{bkg_flatten}?'yes':'no'), $self->{bkg_pre1}, $self->{bkg_pre2}, $self->{bkg_int}, $self->{bkg_slope}, $self->{bkg_nor1}, $self->{bkg_nor2}, $self->{bkg_nc0}, $self->{bkg_nc1}, $self->{bkg_nc2}, $self->{bkg_spl1e}, $self->{bkg_spl2e}, $self->{bkg_clamp1}, $self->{bkg_clamp2}, ); $text .= "Foreward FT parameters\n"; $text .= sprintf(". Kweight=%s Window=%s Phase correction=%s . k-range: [ %.3f : %.3f ] dk=%.2f ", $self->{fft_arbkw}, $self->{fft_win}, $self->{fft_pc}, $self->{fft_kmin}, $self->{fft_kmax}, $self->{fft_dk}, ); $text .= "Backward FT parameters\n"; $text .= sprintf(". R-range: [ %.3f : %.3f ] . dR=%.2f Window=%s ", $self->{bft_rmin}, $self->{bft_rmax}, $self->{fft_dr}, $self->{bft_win}, ); $text .= "Plotting parameters\n"; $text .= sprintf(". Multiplier=%.5g Y-offset=%.3f\n", $self->{plot_scale}, $self->{plot_yoffset}); $text .= ". \n"; return $text; }; sub sanity { my $self = shift; my $message = q{}; ## background removal values $message .= "The edge energy is unset\n" if ($self->{bkg_e0} =~ m{\A\s*\z}); $message .= "The lower bound for the pre-edge range is very large ($self->{bkg_pre1})\n" if (abs($self->{bkg_pre1}) > 1000); $message .= "The upper bound for the pre-edge range is very large ($self->{bkg_pre2})\n" if (abs($self->{bkg_pre2}) > 1000); $message .= "The lower bound for the normalization range is very large ($self->{bkg_nor1})\n" if (abs($self->{bkg_nor1}) > 5000); $message .= "The upper bound for the normalization range is very large ($self->{bkg_nor2})\n" if (abs($self->{bkg_nor2}) > 5000); $message .= "The lower bound for the spline range is very large ($self->{bkg_spl1e})\n" if (abs($self->{bkg_spl1e}) > 5000); $message .= "The upper bound for the spline range is very large ($self->{bkg_spl2e})\n" if (abs($self->{bkg_spl2e}) > 5000); $message .= "The normalization order is not an allowed value ($self->{bkg_nnorm})\n" if (abs($self->{bkg_nnorm}) !~ m{[123]}); ## Fourier transform values $message .= "The kmin for the forward transfer is negative ($self->{fft_kmin})\n" if ($self->{fft_kmin} < 0); $message .= "The kmax for the forward transfer is negative ($self->{fft_kmax})\n" if ($self->{fft_kmax} < 0); $message .= "The kmin for the forward transfer is very large ($self->{fft_kmin})\n" if ($self->{fft_kmin} > 25); $message .= "The kmax for the forward transfer is very large ($self->{fft_kmax})\n" if ($self->{fft_kmax} > 25); $message .= "The dk for the forward transfer is negative ($self->{fft_dk})\n" if ($self->{fft_dk} < 0); $message .= "The dk for the forward transfer is very large ($self->{fft_dk})\n" if ($self->{fft_dk} > 10); $message .= "The arbitrary k-weight for the forward transfer is negative ($self->{fft_arbkw})\n" if ($self->{fft_arbkw} < 0); $message .= "The arbitrary k-weight for the forward transfer is very large ($self->{fft_arbkw})\n" if ($self->{fft_arbkw} > 5); ## backward Fourier transform values $message .= "The Rmin for the backward transfer is negative ($self->{fft_rmin})\n" if ($self->{fft_rmin} < 0); $message .= "The Rmax for the backward transfer is negative ($self->{fft_rmax})\n" if ($self->{fft_rmax} < 0); $message .= "The Rmin for the backward transfer is very large ($self->{fft_rmin})\n" if ($self->{fft_rmin} > 31); $message .= "The Rmax for the backward transfer is very large ($self->{fft_rmax})\n" if ($self->{fft_rmax} > 31); $message .= "The dR for the backward transfer is negative ($self->{fft_dr})\n" if ($self->{fft_dr} < 0); $message .= "The dR for the backward transfer is very large ($self->{fft_dr})\n" if ($self->{fft_dr} > 10); return 0 if ($message =~ m{\A\s*\z}); my $i = 0; my $processed = q{}; foreach my $line (split(/\n/, $message)) { $processed .= sprintf(" %-3d: %s\n", ++$i, $line); }; return $processed; }; 1; __END__ ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Path.pm����������������������������������������������������������������0000644�0001750�0001750�00000217526�11332363065�016233� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Path; # -*- cperl -*- ###################################################################### ## Ifeffit::PathDev: Object oriented path/data manipulation for Ifeffit ## ## Artemis is copyright (c) 2001-2010 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2010 Matt Newville ## newville@cars.uchicago.edu ## http://cars.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Artemis can always be found at ## http://feff.phys.washington.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK @indeces_used); use constant ETOK=>0.262468292; use File::Copy; use File::Path; use File::Basename; use Text::Wrap; $Text::Wrap::columns = 65; use Ifeffit; ifeffit("\&screen_echo = 0\n"); use Ifeffit::Tools; use Ifeffit::FindFile; use Chemistry::Elements qw(get_name get_Z get_symbol); use Math::Round qw(round); my $absorption_exists = (eval "require Xray::Absorption"); if ($absorption_exists) {Xray::Absorption->load('Elam')}; require Exporter; @ISA = qw(Exporter AutoLoader Ifeffit::Tools Ifeffit::FindFile); @EXPORT_OK = qw(); $VERSION = "0.8.014"; $cvs_info = '$Id: $ '; $module_version = (split(' ', $cvs_info))[2] || 'pre_release'; @indeces_used = ('^^placeholder^^'); use vars qw($last_plot $last_plot_command); $last_plot = ""; $last_plot_command = ""; my $default = Ifeffit::Path -> new(type=>'data'); my $echocmd = \&::Echo; my @done = (" ... done!", 1); use vars qw/$thisdir $libdir/; use File::Spec; $thisdir = $Ifeffit::FindFile::thisdir; $libdir = File::Spec->catfile($thisdir, "lib", "artemis"); my %data_default = (kmin => 2, kmax => 15, dk => 1, k1 => 0, k2 => 0, k3 => 0, karb => "", karb_use => 0, rmin => 1, rmax => 3, dr => 0.1, cormin => 0.25, epsilon_k => '', fit_space => 'R', kwindow => 'Kaiser-Bessel', rwindow => 'Kaiser-Bessel', do_bkg => 'no', use_bkg => 0, data_index=> 0, include => 1, plot => 0, made_diff => 0, pcpath => 'None', pcplot => 'No', pcelem => 'H', pcedge => 'K', is_rec => 0, titles => '', file => '', with_fit => 0, with_res => 0, with_bkg => 0, is_xmu => 0, is_chi => 1, do_bkg => 0, ##fix_chi => 0, ); ## the next two regular expressions are use in the get method to ## recognize the parameters associate with data and with a feff ## calculation ##my $data_params_regex = join("|", sort(keys(%data_default))); ## (insert (make-regexp ## '("kmin" "kmax" "dk" "k1" "k2" "k3" "karb" "karb_use" "rmin" "rmax" "dr" ## "cormin" "epsilon_k" "fit_space" "kwindow" "rwindow" "do_bkg" ## "use_bkg" "data_index" "include" "plot" "made_diff" ## "pcpath" "pcplot" "pcelem" "pcedge" "is_rec" "titles" "file" ## "with_fit" "with_res" "with_bkg" ## ))) my $data_params_regex = "cormin|d([kr]|ata_index|o_bkg)|epsilon_k|" . "fi(le|t_(diff|space))|i(nclude|s_rec)|" . "k([123]|arb(|_use)|m(ax|in)|window)|made_diff|" . "p(c(e(dge|lem)|p(ath|lot))|lot)|r(m(ax|in)|window)|" . "titles|use_bkg|with_(bkg|fit|res)"; ## (insert (make-regexp '("feff.inp" "atoms.inp" "feff.inp" "feff.run" ## "misc.dat" "paths.dat" "files.dat" "path" "intrp"))) my $feff_params_regex = "atoms\.inp|f(eff\.(inp|run)|iles\.dat)|intrp|misc\.dat|path(|s\.dat)"; ## (insert (make-regexp ## '("label" "s02" "e0" "delr" "sigma^2" "ei" "3rd" "4th" "dphase" "k_array" ## "phase_array" "amp_array"))) my $path_params_regex = "3rd|4th|amp_array|d(elr|phase)|e[0i]|k_array|label|phase_array|s(02|igma\^2)"; sub new { my $classname = shift; my $self = {}; $self->{line} = 0; # meta data $self->{type} = ''; $self->{from_project} = 0; bless($self, $classname); $self -> make(@_); warn "Ifeffit::Path type undefined!\n" unless ($self->{type}); SWITCH: { ($self->{type} eq 'path') and do { foreach (qw(label s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { $self->{$_} = ''; }; $self->{setpath} = 0; $self->{is_ss} = 0; $self->{is_col} = 0; last SWITCH; }; ($self->{type} eq 'data') and do { ## foreach (qw(kmin kmax dk kweight rmin rmax dr cormin ## epsilon_k kwindow rwindow do_bkg use_bkg ## pcplot pcelem pcedge fit_space)) { foreach (keys %data_default) { $self->{$_} = $data_default{$_}; ##$self->{$_} = (exists $default->{$_}) ? $default->{$_} : $data_default{$_}; }; last SWITCH; }; ($self->{type} eq 'feff') and do { $self->{include} = 1; $self->{linkto} ||= 0; $self->{mode} ||= 0; last SWITCH; }; }; ## flags for processing chores $self->{do_k} = 1; $self->{do_r} = 1; $self->{do_q} = 1; $self->{data_showing} = 'chi'; ($self->{lab} = $self->{group}) unless (exists $self->{lab} and $self->{lab}); return $self; }; sub make { my $self = shift; unless ($#_ % 2) { my $this = (caller(0))[3]; die "$this error!\n"; return; }; while (@_) { my $att = lc(shift); my $value = shift; ## worry about unmatched parens and quotation marks among the titles if ($att eq 'titles') { $value =~ s/\"//g; my $string = ""; foreach my $l (split(/\n/, $value)) { $l =~ s/\s+$//; ## walk through the title line counting open and closed parens, ## skipping unmatched close parens my $count = 0; foreach my $i (0..length($l)) { ++$count if (substr($l, $i, 1) eq '('); --$count if ($count and (substr($l, $i, 1) eq ')')); }; ## close all unmatched parens by appending close_parens to the string $l .= ')' x $count; $string .= $l . $/; }; $value = $string; }; $self->{$att} = $value; ($att eq 'file') and ($self->{type} eq 'path') and ($self->{feff} = $self->{file}); ($att eq 'feff') and ($self->{type} eq 'path') and ($self->{file} = $self->{feff}); if (($att eq 'path') and ($self->{type} eq 'feff')) { $self->{'atoms.inp'} = File::Spec->catfile($self->{path}, 'atoms.inp'); $self->{'feff.inp'} = File::Spec->catfile($self->{path}, 'feff.inp'); $self->{'feff.run'} = File::Spec->catfile($self->{path}, 'feff.run'); $self->{'misc.dat'} = File::Spec->catfile($self->{path}, 'misc.dat'); $self->{'paths.dat'} = File::Spec->catfile($self->{path}, 'paths.dat'); (-e File::Spec->catfile($self->{path}, 'path00.dat')) and ($self->{'paths.dat'} = File::Spec->catfile($self->{path}, 'path00.dat')); $self->{'files.dat'} = File::Spec->catfile($self->{path}, 'files.dat'); }; if (($att eq 'do_xmu') and $value) { $self->{do_xmu} = 1; $self->{do_k} = 1; $self->{do_r} = 1; $self->{do_q} = 1; }; if (($att eq 'do_k') and $value) { $self->{do_k} = 1; $self->{do_r} = 1; $self->{do_q} = 1; }; if (($att eq 'do_r') and $value) { $self->{do_r} = 1; $self->{do_q} = 1; }; if (($att eq 'do_q') and $value) { $self->{do_q} = 1; }; if (($self->{type} eq 'feff') and ($att eq 'deg')) { $self->{n} = $value; }; if (($self->{type} eq 'feff') and ($att eq 'n')) { $self->{deg} = $value; }; if ($self->{type} eq 'path') { foreach my $k (qw(label s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { $self->{$k} = "" if (not defined($self->{$k})); }; }; #if ($att eq 'sameas') { # $self #}; }; }; sub SetDefault { my $self = shift; $default -> make(@_); #$default = Ifeffit::Group -> new(@_); }; ## return the data associated with this Path object sub data { my $self = shift; my $data = $self->{id}; ($data = $self->{data}) if ($self->{type} =~ /(feff|path)/); ($data = $self->{sameas}) if ($self->{type} =~ /(bkg|diff|fit|res)/); ($data = 'data0') if ($self->{type} eq 'gsd'); return $data; }; sub feff { my $self = shift; my $feff = $self->{id}; ($feff = $self->{parent}) if ($self->{type} eq 'path'); ($feff = 0) if ($self->{type} =~ /(bkg|diff|gds|fit|res)/); return $feff; }; sub parent { my $self = shift; return $self->{id} if (($self->{type} eq 'fit') and not $self->{parent}); return $self->{parent} if ($self->{type} =~ /(fit|path)/); return 0; }; ## return the type of this Path object sub type { my $self = shift; if (exists $self->{type}) { return $self->{type} } else { return 0; }; }; ## returns true if this data is included in the fit sub included { my $self = shift; return $self->{include}; }; ## this method does the hard work of returning the parameter value for ## the objects parentage, when appropriate. For instance, is the kmin ## of a path object is requested, this returns the kmin of the data ## associated with that path. Return 0 is not found. ## extend to a list sub get { my $self = shift; my $p = $_[0]; my $f = $self->{family}; if ($p eq 'include') { # return a paths include value, return $self->{$p} || 0; # not the include value of the data } elsif ($p =~ /^bkg/) { # bkg parameters return 0 unless exists $self->{$p}; return $self->{$p}; # fits have their own FT and fit ranges } elsif (($self->type eq 'fit') and $self->{parent} and ($p =~ /^(d[kr]|k(m(ax|in)|window)|r(m(ax|in)|window))$/) ) { ##(kmin kmax dk kwindow rmin rmax dr rwindow) return $self->{$p}; # paths and data can have a file } elsif (($self->type eq 'path') and ($p eq 'file')) { return $self->{$p}; } elsif ($p =~ /^($data_params_regex)$/) { # data parameters my $d = $self->data; return $f->{$d}->{$p} || 0; } elsif ($p =~ /^($feff_params_regex)$/) { # feff calc parameters my $ff = $self->feff; return $f->{$ff}->{$p} || 0; } elsif (($self->type eq 'path') and ($p =~ /^($path_params_regex)$/)) { # this is a path parameter return $self->{$p} || ""; } else { # else return this parameter return $self->{$p} || 0; }; }; ## tidy up values for a group sub fix_values { my $self = shift; ## make sure kmax and kmin are rational $self -> dispose("___x = ceil(" . $self->{group} . ".k)"); my $maxk = Ifeffit::get_scalar("___x"); ($self->{kmax} = $maxk) if ($self->{kmax} == 0); ($self->{kmax} += $maxk) if ($self->{kmax} < 0); (($self->{kmin}, $self->{kmax}) = ($self->{kmax}, $self->{kmin})) if ($self->{kmin} > $self->{kmax}); (($self->{rmin}, $self->{rmax}) = ($self->{rmax}, $self->{rmin})) if ($self->{rmin} > $self->{rmax}); }; ## Script writing methods ## args: $index: path index; $pathto: directory containing feff calc ## $extpp: boolean, using extended path params? ## $stash_dir: stash directory sub write_path { my $self = shift; my ($index, $pathto, $extpp, $stash_dir) = @_; my $nnnn = File::Spec->catfile($pathto,$self->{feff}); my $stash = $nnnn; # deal with very long file names if (length($stash) > 127) { my $dir = File::Spec->catfile($stash_dir, $self->{parent}); (-d $dir) or mkpath $dir; my $new = File::Spec->catfile($dir, $self->{feff}); copy($stash, $new); $stash = $new; }; my $string = "## Path #$index\n"; if ($stash ne $nnnn) { $string .= "## actual path file: $nnnn\n"; $string .= "## transfered to stash file: $stash\n"; }; my $prefix = "path($index, "; my @cleanup = (); $string .= $prefix . sprintf("label = \"%s\")\n", $self->{label}||$self->{lab}); ##unless ($self->{label} =~ /^\s*$/); foreach (qw(feff deg S02 E0 delR sigma^2 Ei 3rd 4th dphase k_array phase_array amp_array)) { next if ((not $extpp) and ($_ =~ /(dphase|(amp|k|phase)_array)/)); push(@cleanup,lc($_)), next if ($self->{lc($_)} =~ /^\s*$/); my $pp = lc($_); ($pp eq 'sigma^2') and ($pp = 'sigma2'); ($pp eq '3rd') and ($pp = 'third'); ($pp eq '4th') and ($pp = 'fourth'); my $arg = ($pp eq 'deg') ? 'degen' : $pp; if ($_ eq 'feff') { $string .= $prefix . sprintf("%s = \"%s\")\n", $pp, $stash); } else { $string .= $prefix . sprintf("%s = %s)\n", $arg, $self->{lc($_)}); }; }; $string .= $prefix . "force_read = true)\n"; ## make sure that math expressions from previous evaluations of this ## path that are not used in the current evaluation are left lying ## around in Ifeffit's memory if (@cleanup) { $string .= "path($index"; map {my $pp=$_; ($pp eq 'sigma^2') and ($pp = 'sigma2'); ($pp eq '3rd') and ($pp = 'third'); ($pp eq '4th') and ($pp = 'fourth'); $string .= ", $pp=0" } @cleanup; $string .= ")\n"; }; ##$string .= " )\n"; return $string; }; ## @indeces_used is a table of back references for the datum in ## fit_index. the idea is to keep track of which indeces have been ## used and what the next available one is. sub index { my $self = shift; @indeces_used = ('^^placeholder^^') if ($#indeces_used==-1); my $old = $self->{fit_index} || 0; if ($old and ($old <= $#indeces_used)) { # @indeces_used and fit_index agree return $old if ($indeces_used[$old] eq $self->{id}); }; foreach my $i (1 .. $#indeces_used) { # they disagree, use @indeces_used $self->make(fit_index=>$i), return $i if ($indeces_used[$i] eq $self->{id}); }; my $new = $#indeces_used + 1; # need to assign a new one $indeces_used[$new] = $self->{id}; $self->make(fit_index=>$new); return $new; }; ## a path and group has been deleted, splice it out of @indeces_used sub drop { my $self = shift; my $dropit = 0; foreach my $i (1 .. $#indeces_used) { $dropit = $i, last if ($indeces_used[$i] eq $self->{id}); }; splice @indeces_used, $dropit, 1; }; ## we have just deleted a project and need to start counting paths ## from scratch sub drop_all { $#indeces_used = 0 }; sub erase { my $self = shift; return $self->blank_path; }; sub blank_path { my $self = shift; return "" unless ($self->{type} eq 'path'); return "" unless ($self->{fit_index}); return "erase \@path $self->{fit_index}\n"; ## my $string = "index=$self->{fit_index}"; ## foreach (qw(feff label degen s02 e0 delr sigma2 ei third fourth dphase ## k_array phase_array amp_array)) { ## $string .= ", $_=\"\""; ## }; ## $string .= ")"; ## $string = wrap("path(", " ", $string); ## return "## unsetting path $self->{fit_index}\n" . $string; }; ## get rid of all $dataN_title_MM strings sub delete_titles { my $self = shift; my $group = $self->{group}; ifeffit("show \@strings\n"); my ($lines, @response) = (Ifeffit::get_scalar('&echo_lines')||0, ()); if ($lines) { map {push @response, Ifeffit::get_echo()} (1 .. $lines); }; foreach (@response) { $self -> dispose("erase $1") if (/^\s*(\$data\d+_title_\d+)/); }; }; ## macros??? sub write_feffit { my $self = shift; my ($indeces, $iset, $nsets, $restraints) = @_;; ($indeces eq "1-1") and ($indeces="1"); my $group = $self->{group}; my ($string, $dispose) = ("",""); my $chi = "$group.chi"; $string .= "feffit($indeces, group=${group}_fit, chi=$chi, k=$group.k, "; ## determine all the k-weights to use my @weights = map {sprintf "kweight=%.2f", $_} ($self->group_weights); $string .= join(", ", @weights) . ", "; foreach (qw(rmin rmax kmin kmax dk kwindow fit_space do_bkg)) { next if ($self->get($_) =~ /^\s*$/); $string .= " $_=".$self->get($_).","; }; $string .= " data_set=$iset, data_total=$nsets, "; if ($self->{epsilon_k} and ($self->{epsilon_k} > 0)) { ($string .= "epsilon_k=$self->{epsilon_k}, "); }; $string .= $restraints; $string =~ s/,\s*$/\)/; $string = wrap("", " ", $string) . $/; return $dispose.$string; ##return $str.$dispose.$string; }; sub write_ff2chi { my $self = shift; my $indeces = $_[0]; my $group = $self->{group}; my $out = $_[1] || $group.'_fit'; my $string = "ff2chi($indeces, group=$out,"; ## foreach (qw(kmin kmax)) { ## next if ($self->{$_} =~ /^\s*$/); ## $string .= " $_=$self->{$_},"; ## }; $string =~ s/,$/\)/; $string = wrap("", " ", $string) . $/; return $string; }; sub write_fft { my $self = shift; my $r_paths = $self->{family}; my $kw = $_[0] || $self->default_k_weight; my $rout = $_[1] || 10; my $group = $self->{group}; #($self = $$r_paths{$self->{sameas}}) if ($self->{sameas} and ($self->type ne 'fit')); #($self = $$r_paths{$self->{data}}) if ($self->{data}); my $string = "($group.chi, k=$group.k, "; foreach (qw(kmin kmax dk kwindow)) { $string .= "$_=".$self->get($_).", "; }; $string .= "kweight=$kw, rmax_out=$rout, "; ## ($self->{pcpath} eq "Yes") and ## ($string .= ## ", pc_edge=\"" . lc($self->{pcelem}) . " " . lc($self->{pcedge}) . "\", pc_caps=1"); if ($self->get('pcpath') ne "None") { my $pcp = $$r_paths{$self->get('pcpath')}->{fit_index}; $string .= "pc_feff_path=$pcp, "; }; $string =~ s/, $/\)\n/; $string = wrap("fftf", " ", $string); return $string; }; sub write_bft { my $self = shift; my $r_paths = $self->{family}; my $group = $self->{group}; #($self = $$r_paths{$self->{sameas}}) if ($self->{sameas} and ($self->type ne 'fit')); #($self = $$r_paths{$self->{data}}) if ($self->{data}); my $string = "(real=$group.chir_re, imag=$group.chir_im, "; foreach (qw(rmin rmax dr rwindow)) { $string .= "$_=".$self->get($_).", "; }; $string =~ s/, $/\)\n/; $string = wrap("fftr", " ", $string); return $string; }; sub chi_noise { my $self = shift; my $r_paths = $self->{family}; my $group = $self->{group}; ($self->{sameas}) and ($self = $$r_paths{$self->{sameas}}); ($self->{data}) and ($self = $$r_paths{$self->{data}}); my $string = "($group.chi, k=$group.k, "; foreach (qw(kmin kmax dk kwindow)) { $string .= "$_=$self->{$_}, "; }; my $kw = $_[1] || $self->default_k_weight; $string .= "kweight=$kw, "; $string =~ s/, $/\)\n/; $string = wrap("chi_noise", " ", $string); $self->dispose($string); return (Ifeffit::get_scalar("epsilon_k"), Ifeffit::get_scalar("epsilon_r"), Ifeffit::get_scalar("kmax_suggest"), ); }; ## Plotting methods # sub plot_E { # my $self = shift; # }; sub plot_k { my $self = shift; my ($list, $r_pf, $r_extra, $stash_dir) = @_; my $r_paths = $self->{family}; my $w = $$r_pf{kweight}; ## plotting flags my $do_win = $$r_pf{win}; # plot the window function my $do_bkg = $$r_pf{bkg}; # plot the background for each selected fit my $do_res = $$r_pf{res}; # plot the residual for each selected fit my ($indic_min, $indic_max) = (1000000, -1000000); my $indic_command = "## determine indicator boundaries\n"; $indic_command .= "set ind___min = 1000000\nset ind___max = -1000000\n"; ## stacking my $stack = ($$r_extra[0]) ? $$r_extra[1] : 0; my $stack_delta = ($$r_extra[0]) ? $$r_extra[2] : 0; ## MDS offset (over-rides stacking) my $ds_delta = $$r_extra[3]; my $ds_offset = -1 * $ds_delta; ($stack, $stack_delta) = (0,0) if $ds_offset; my $data = $self->data; $data = $$r_paths{$data}; ($w eq 'w') and ($w = $data->default_k_weight()); my ($plot, $indent) = ("newplot", " "); my @p = $list -> info('selection'); ##print "in plot_k: ", join(" ", @p), $/; my %hash; my ($key, $style, $n); my $i = -1; my $set = $self->data; # identify this data $set = $$r_paths{$set}->descriptor; my $command = ''; foreach my $p (@p) { next if ($p eq 'gsd'); next if ($p =~ /feff\d+$/); next if (($p =~ /feff\d+\.\d+/) and not $$r_paths{$p}->{include}); next if (($$r_paths{$p}->{type} eq 'data') and (not -e $$r_paths{$p}->{file})); my $group = pathgroup($p, $r_paths); next unless $group; my $data = $p; $data = $$r_paths{$p}->{data} if ($$r_paths{$p}->{type} =~ /(feff|path)/); $data = $$r_paths{$p}->{sameas} if ($$r_paths{$p}->{type} =~ /(bkg|diff|fit|res)/); $data = $$r_paths{$data}; $w = $$r_pf{kweight}; ($w = $data->default_k_weight()) if ($w eq 'kw'); ($ds_offset += $ds_delta) if ($$r_paths{$p}->type eq 'data'); ## bring this path up to date for current plot ## what about multiple feff calcs and indeces????? #($$r_paths{$_}->{do_k}) and do { # $$r_paths{$_}->{do_k} = 0; if ($$r_paths{$p}->{type} eq 'path') { #my $n = $1 + 1; my $ii = $$r_paths{$p}->index; my $parent = $$r_paths{$p}->{parent}; my $pathto = $$r_paths{$parent}->{path}; $command .= $$r_paths{$p} -> write_path($ii, $pathto, 0, $stash_dir); $command .= "ff2chi($ii, group=$group)\n"; } elsif (($$r_paths{$p}->{type} eq 'fit') and $$r_paths{$p}->{parent}) { ## this is a fit, but not the parent of the fit branch unless ($$r_paths{$p}->get('imported')) { ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('fitfile') . "\",\n" . " type=chi, group=". $$r_paths{$p}->get('group') . ")\n"; $$r_paths{$p}->make(imported=>1); }; ## bkg plot has been requested if (($do_bkg) and (-e $$r_paths{$p}->get('bkgfile'))) { unless ($$r_paths{$p}->get('imported_bkg')) { (my $gr = $$r_paths{$p}->get('group')) =~ s/fit/bkg/; ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('bkgfile') . "\",\n type=chi, group=$gr)\n"; $$r_paths{$p}->make(imported_bkg=>1); }; }; ## residual plot has been requested if ($do_res) { unless ($$r_paths{$p}->get('imported_res')) { (my $gr = $$r_paths{$p}->get('group')) =~ s/fit/res/; ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('resfile') . "\",\n type=chi, group=$gr)\n"; $$r_paths{$p}->make(imported_res=>1); }; }; }; #}; $key = $$r_paths{$p}->{lab}; ##($_ =~ /^feff(\d+)\.(\d+)/) and ($n = $1+1) and ($key = sprintf("%4.4d", $2+1)); if ($p =~ /feff(\d+)\.(\d+)/) { my $f = $$r_paths{$p}->{parent}; $f = $$r_paths{$f}->{lab}; $f =~ s/FEFF(\d+)/$1/; my $pa = $$r_paths{$p}->{lab}; $pa =~ s/feff0?//; $pa =~ s/\.dat//; $key = "$f/$pa"; }; STYLE: { ($style = $$r_pf{datastyle}), last STYLE if ($$r_paths{$p}->{type} eq 'data'); ($style = $$r_pf{fitstyle}), last STYLE if ($$r_paths{$p}->{type} eq 'fit'); ($style = $$r_pf{partsstyle}); }; ++$i; $i = $i % 10; my ($ytext, $ylabel); if ($w == 0) { $ytext = "\"" . join('.', $group, 'chi') . "\""; $ylabel = '\\gx(k)' } elsif ($w == 1) { $ytext = "\"" . join('.', $group, 'k') . '*' . join('.', $group, 'chi') . "\""; $ylabel = 'k\\gx(k)'; } else { $ytext = "\"" . join('.', $group, 'k') . "^$w*" . join('.', $group, 'chi') . "\""; $ylabel = 'k\\u' . $w . '\\d\\gx(k)'; }; $stack -= $stack_delta if ($$r_paths{$p}->{type} eq 'fit'); my $stst = $stack + $ds_offset; (my $yyy = $ytext) =~ s/\"$/+$stst\"/; %hash = (plot => $plot, 'x' => join('.', $group, 'k'), 'y' => $yyy, xlabel => '"k (\\A\\u-1\\d)"', ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{kmin}, xmax => $$r_pf{kmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => $key, title => "\"\'$set\' in k space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; ($plot, $indent) = ('plot', " "); ## determine indicator boundries #$indic_command .= "set i___ndic.x = $hash{'x'}\n"; $indic_command .= "set i___ndic.y = $hash{'y'}\n"; $indic_command .= "set ind___min = min(ind___min, 1.05*floor(i___ndic.y))\n"; $indic_command .= "set ind___max = max(ind___max, 1.05* ceil(i___ndic.y))\n"; $stack += $stack_delta; ## A fit has been selected AND bkg and/or res have been requested if (($$r_paths{$p}->{type} eq 'fit') and $$r_paths{$p}->{parent}) { if (($do_bkg) and (-e $$r_paths{$p}->get('bkgfile'))) { (my $gr = $group) =~ s/fit/bkg/; ++$i; $i = $i % 10; (my $this_ytext = $ytext) =~ s/$group/$gr/g; $stack -= $stack_delta if ($$r_paths{$p}->{type} eq 'fit'); $stst = $stack + $ds_offset; (my $yyy = $this_ytext) =~ s/\"$/+$stst\"/; %hash = (plot => 'plot', 'x' => join('.', $gr, 'k'), 'y' => $yyy, #$this_ytext, xlabel => '"k (\\A\\u-1\\d)"', ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => 'Bkg for '.$$r_paths{$p}->short_descriptor, title => "\"\'$set\' in k space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; $stack += $stack_delta; }; if ($do_res) { (my $gr = $group) =~ s/fit/res/; ++$i; $i = $i % 10; (my $this_ytext = $ytext) =~ s/$group/$gr/g; $stst = $stack + $ds_offset; (my $yyy = $this_ytext) =~ s/\"$/+$stst\"/; %hash = (plot => 'plot', 'x' => join('.', $gr, 'k'), 'y' => $yyy, xlabel => '"k (\\A\\u-1\\d)"', ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => 'Resid for '.$$r_paths{$p}->short_descriptor, title => "\"\'$set\' in R space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; $stack += $stack_delta; }; }; }; if ($do_win) { ++$i; $i = $i % 10; my ($group, $kmin, $kmax, $dk, $kwin) = ($self->{group}, $self->{kmin}, $self->{kmax}, $self->{dk}, $self->{kwindow}); my $kw = ($$r_pf{kweight} eq 'kw') ? $self->default_k_weight() : $$r_pf{kweight}; ($self->{do_r}) and do { my $this = "$group.chi, k=$group.k, kweight=$kw, kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin, rmax_out=$$r_pf{rmax_out})"; $command .= wrap('fftf(', ' ', $this) . "\n"; $self -> make(do_r=>0); }; $self -> dispose("___x = ceil($group.chi*$group.k^$kw)", 1); # scale window to plot my $scale = $$r_pf{window_multiplier} * Ifeffit::get_scalar("___x"); my $color = "\"" . $$r_pf{'c'.$i} . "\""; my $this = sprintf("plot(%s.k, %s.win*%f, style=lines, color=%s, key=window)", $group, $group, $scale, $color); $this = wrap("", " ", $this) . $/; $command .= $this; }; if ($$r_extra[5]) { foreach my $i (7 .. $#{$r_extra}) { next unless (lc($$r_extra[$i]->[1]) =~ /[kq]/); my $val = $$r_extra[$i]->[2]; next if ($val < 0); $indic_command .= $self->plot_vertical_line($val, "", 0, 0, 1) }; }; $$r_extra[6] = $indic_command; $last_plot_command = $command; return $command; }; sub plot_R { my $self = shift; my ($list, $r_pf, $r_extra, $stash_dir) = @_; my $r_paths = $self->{family}; my ($indic_min, $indic_max) = (1000000, -1000000); my $indic_command = "## determine indicator boundaries\n"; $indic_command .= "set ind___min = 1000000\nset ind___max = -1000000\n"; ## stacking my $stack = ($$r_extra[0]==2) ? $$r_extra[1] : 0; my $stack_delta = ($$r_extra[0]==2) ? $$r_extra[2] : 0; ## inverting my $invert = ($$r_pf{r_pl} =~ /m/) ? $$r_extra[4] : 0; ($invert = 0) if ($$r_extra[0]==2); ## MDS offset (over-rides stacking) my $ds_delta = $$r_extra[3]; my $ds_offset = -1 * $ds_delta; ($stack, $stack_delta) = (0,0) if $ds_offset; ## plotting flags my $do_win = $$r_pf{win}; # plot the window function my $do_bkg = $$r_pf{bkg}; # plot the background for each selected fit my $do_res = $$r_pf{res}; # plot the residual for each selected fit my ($plot, $indent) = ("newplot", " "); my @p = $list -> info('selection'); ##print ">>", join("|", @p), "<<\n"; my %hash; my ($key, $style, $n); my $i = -1; my $set = $self->data; # identify this data $set = $$r_paths{$set}->descriptor; my $command = ''; my $data_window = 0; foreach my $p (@p) { next if ($p eq 'gsd'); next if ($p =~ /feff\d+$/); ## change the next line to allow plotting excluded paths??? (+ the ## same in the other plot_ methods) next if (($$r_paths{$p}->type eq 'path') and not $$r_paths{$p}->{include}); next if (($$r_paths{$p}->type eq 'data') and (not -e $$r_paths{$p}->{file})); my $group = pathgroup($p, $r_paths); next unless $group; ($p =~ /(\d+)_res$/) and $$r_paths{$p} -> make(do_k=>0, do_r=>0, do_q=>0); my $data = $$r_paths{$p}->data; $data = $$r_paths{$p}->get('id') if ($$r_paths{$p}->type eq 'fit'); $data = $$r_paths{$data}; my ($kmin, $kmax, $dk, $kwin) = ($data->get('kmin'), $data->get('kmax'), $data->get('dk'), lc($data->get('kwindow'))); my $kw = ($$r_pf{kweight} eq 'kw') ? $data->default_k_weight() : $$r_pf{kweight}; my $pcplot = ""; if ($data->get('pcpath') ne "None") { my $pcp = $$r_paths{$data->get('pcpath')}->{fit_index}; ($pcplot = ", pc_feff_path=$pcp") if $pcp; }; ($ds_offset += $ds_delta) if ($$r_paths{$p}->type eq 'data'); ## bring this path up to date for current plot #($$r_paths{$p}->{do_k}) and do { # $$r_paths{$p}->{do_k} = 0; if ($$r_paths{$p}->{type} eq 'path') { #my $n = $1 + 1; my $ii = $$r_paths{$p}->index; my $parent = $$r_paths{$p}->{parent}; my $pathto = $$r_paths{$parent}->{path}; $command .= $$r_paths{$p} -> write_path($ii, $pathto, 0, $stash_dir); $command .= "ff2chi($ii, group=$group)\n"; } elsif (($$r_paths{$p}->{type} eq 'fit') and $$r_paths{$p}->{parent}) { ## this is a fit, but not the parent of the fit branch unless ($$r_paths{$p}->get('imported')) { ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('fitfile') . "\",\n" . " type=chi, group=". $$r_paths{$p}->get('group') . ")\n"; $$r_paths{$p}->make(imported=>1); }; ## bkg plot has been requested if (($do_bkg) and (-e $$r_paths{$p}->get('bkgfile'))) { unless ($$r_paths{$p}->get('imported_bkg')) { (my $gr = $$r_paths{$p}->get('group')) =~ s/fit/bkg/; ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('bkgfile') . "\",\n type=chi, group=$gr)\n"; $$r_paths{$p}->make(imported_bkg=>1); }; }; ## residual plot has been requested if ($do_res) { unless ($$r_paths{$p}->get('imported_res')) { (my $gr = $$r_paths{$p}->get('group')) =~ s/fit/res/; ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('resfile') . "\",\n type=chi, group=$gr)\n"; $$r_paths{$p}->make(imported_res=>1); }; }; }; my $suff = "chi"; ## needs to be generalized for multiple data sets... my $window; if ($p =~ /data\d+$/) { $window = "kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin"; $data_window = 1; } elsif ($data_window != 1) { $window = "kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin"; } else { #$window = "altwindow=data0.win"; $window = "kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin"; }; my $thisun = "$group.$suff, k=$group.k, kweight=$kw, rmax_out=$$r_pf{rmax_out}, $window$pcplot)"; my $fft_command = wrap('fftf(', ' ', $thisun); $command .= $fft_command . "\n"; $key = $$r_paths{$p}->{lab}; STYLE: { ($style = $$r_pf{datastyle}), last STYLE if ($$r_paths{$p}->{type} eq 'data'); ($style = $$r_pf{fitstyle}), last STYLE if ($$r_paths{$p}->{type} eq 'fit'); ($style = $$r_pf{partsstyle}); }; #($p =~ /^feff(\d+)\.(\d+)/) and ($n = $1+1) and ($key = sprintf("%4.4d", $2+1)); if ($p =~ /feff(\d+)\.(\d+)/) { my $f = $$r_paths{$p}->{parent}; $f = $$r_paths{$f}->{lab}; $f =~ s/FEFF(\d+)/$1/; my $pa = $$r_paths{$p}->{lab}; $pa =~ s/feff0?//; $pa =~ s/\.dat//; $key = "$f/$pa"; }; ## foreach my $p (qw(r_env r_mag r_re r_im r_pha)) { ## next if ($$r_pf{$p} =~ /^\s+$/); my $part = 0; my $ylabel = ''; SWITCH: { ($part, $ylabel) = ('chir_mag', sprintf("\"Env[\\gx(R)] (\\A\\u-%s\\d)\"", $kw+1)), last SWITCH if ($$r_pf{r_pl} eq 'e'); ($part, $ylabel) = ('chir_mag', sprintf("\"|\\gx(R)| (\\A\\u-%s\\d)\"", $kw+1)), last SWITCH if ($$r_pf{r_pl} eq 'm'); ($part, $ylabel) = ('chir_re', sprintf("\"Re[\\gx(R)] (\\A\\u-%s\\d)\"", $kw+1)), last SWITCH if ($$r_pf{r_pl} eq 'r'); ($part, $ylabel) = ('chir_im', sprintf("\"Im[\\gx(R)] (\\A\\u-%s\\d)\"", $kw+1)), last SWITCH if ($$r_pf{r_pl} eq 'i'); ($part, $ylabel) = ('chir_pha', sprintf("\"Phase[\\gx(R)] (\\A\\u-%s\\d)\"", $kw+1)), last SWITCH if ($$r_pf{r_pl} eq 'p'); }; next unless $part; ++$i; $i = $i % 10; my $inv = ""; ($inv = "-1*") if ($invert and ($$r_paths{$p}->type eq 'path')); $stack -= $stack_delta if ($$r_paths{$p}->{type} eq 'fit'); my $stst = $stack + $ds_offset; %hash = (plot => $plot, 'x' => join('.', $group, 'r'), 'y' => "\"$inv" . join('.', $group, $part) . "+$stst\"", xlabel => "\"R (\\A)\"", ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => $inv.$key, title => "\"\'$set\' in R space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; ($plot, $indent) = ('plot', " "); ## determine indicator boundries #$indic_command .= "set i___ndic.x = $hash{'x'}\n"; $indic_command .= "set i___ndic.y = $hash{'y'}\n"; $indic_command .= "set ind___min = min(ind___min, 1.05*floor(i___ndic.y))\n"; $indic_command .= "set ind___max = max(ind___max, 1.05* ceil(i___ndic.y))\n"; $stack += $stack_delta; ## A fit has been selected AND bkg and/or res have been requested if (($$r_paths{$p}->{type} eq 'fit') and $$r_paths{$p}->{parent}) { if (($do_bkg) and (-e $$r_paths{$p}->get('bkgfile'))) { (my $gr = $group) =~ s/fit/bkg/; ++$i; $i = $i % 10; $inv = ""; ($inv = "-1*") if $invert; $stack -= $stack_delta if ($$r_paths{$p}->{type} eq 'fit'); $stst = $stack + $ds_offset; %hash = (plot => 'plot', 'x' => join('.', $gr, 'r'), 'y' => "\"$inv" . join('.', $gr, $part) . "+$stst\"", xlabel => "\"R (\\A)\"", ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => $inv.'Bkg for '.$$r_paths{$p}->short_descriptor, title => "\"\'$set\' in R space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); (my $this_fft = $fft_command) =~ s/$group/$gr/g; $command .= $this_fft . "\n"; $command .= $this; $stack += $stack_delta; }; if ($do_res) { (my $gr = $group) =~ s/fit/res/; ++$i; $i = $i % 10; $stst = $stack + $ds_offset; %hash = (plot => 'plot', 'x' => join('.', $gr, 'r'), 'y' => "\"" . join('.', $gr, $part) . "+$stst\"", xlabel => "\"R (\\A)\"", ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => 'Resid for '.$$r_paths{$p}->short_descriptor, title => "\"\'$set\' in R space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); (my $this_fft = $fft_command) =~ s/$group/$gr/g; $command .= $this_fft . "\n"; $command .= $this; $stack += $stack_delta; }; }; ## envelope plot NOT QUITE RIGHT WITH OFFSETS if ($$r_pf{r_pl} eq 'e') { #($p eq 'r_env') { $hash{plot} = 'plot'; $hash{'y'} = '-1*'.$hash{'y'}; $hash{key} = ''; my $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; }; }; if ($do_win) { ++$i; $i = $i % 10; my ($group, $kmin, $kmax, $dk, $kwin) = ($self->{group}, $self->{kmin}, $self->{kmax}, $self->{dk}, $self->{kwindow}); my $kw = ($$r_pf{kweight} eq 'kw') ? $self->default_k_weight() : $$r_pf{kweight}; my ($rmin, $rmax, $dr, $rwin) = ($self->{rmin}, $self->{rmax}, $self->{dr}, $self->{rwindow}); my $this = "$group.chi, k=$group.k, kweight=$kw, kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin, rmax_out=$$r_pf{rmax_out})"; $this = wrap('fftf(', ' ', $this) . "\n"; $command .= $this; ## must have the chir_mag in memory now to compute $scale $self -> dispose($this, 1); # $self -> make(do_r=>0); ($self->{do_q}) and do { my $this = "real=$group.chir_re, imag=$group.chir_im, rmin=$rmin, rmax=$rmax, dr=$dr, rwindow=$rwin)"; $command .= wrap('fftr(', ' ', $this) . "\n"; $self -> make(do_q=>0); }; $self -> dispose("___x = ceil($group.chir_mag)", 1); # scale window to plot my $scale = $$r_pf{window_multiplier} * Ifeffit::get_scalar("___x"); my $color = "\"" . $$r_pf{'c'.$i} . "\""; $this = sprintf("plot(%s.r, %s.rwin*%f, style=lines, color=%s, key=window)", $group, $group, $scale, $color); $this = wrap("", " ", $this) . $/; $command .= $this; }; if ($$r_extra[5]) { foreach my $i (7 .. $#{$r_extra}) { next unless (lc($$r_extra[$i]->[1]) eq 'r'); my $val = $$r_extra[$i]->[2]; next unless $val; next if ($val < 0); $indic_command .= $self->plot_vertical_line($val, "", 0, 0, 1) }; }; $$r_extra[6] = $indic_command; $last_plot_command = $command; return $command; }; sub plot_q { #} my $self = shift; my ($list, $r_pf, $r_extra, $stash_dir) = @_; my $r_paths = $self->{family}; ## plotting flags my $do_win = $$r_pf{win}; # plot the window function my $do_bkg = $$r_pf{bkg}; # plot the background for each selected fit my $do_res = $$r_pf{res}; # plot the residual for each selected fit my ($indic_min, $indic_max) = (1000000, -1000000); my $indic_command = "## determine indicator boundaries\n"; $indic_command .= "set ind___min = 1000000\nset ind___max = -1000000\n"; ## stacking my $do_stack = 0; ($do_stack = 1) if ($$r_extra[0]==2); ($do_stack = 1) if (($$r_pf{q_pl} =~ /[ir]/) and ($$r_extra[0]==1)); my $stack = ($do_stack) ? $$r_extra[1] : 0; my $stack_delta = ($do_stack) ? $$r_extra[2] : 0; ## inverting my $invert = (($$r_pf{q_pl} =~ /m/) and ($$r_extra[4] == 2)) ? 1 : 0; ($invert = 0) if $do_stack; ## MDS offset (over-rides stacking) my $ds_delta = $$r_extra[3]; my $ds_offset = -1 * $ds_delta; ($stack, $stack_delta) = (0,0) if $ds_offset; ## my $pcplot = ($self->{pcplot} eq "Yes") ? ## ", pc_edge=\"" . lc($self->{pcelem}) . " " . lc($self->{pcedge}) . "\", pc_caps=1" : ## ""; my $pcplot = ""; if ($self->get('pcpath') ne "None") { my $pcp = $$r_paths{$self->get('pcpath')}->{fit_index}; $pcplot = ", pc_feff_path=$pcp"; }; my ($plot, $indent) = ("newplot", " "); my @p = $list -> info('selection'); my %hash; my ($key, $style,$n); my $i = -1; my $set = $self->data; # identify this data $set = $$r_paths{$set}->descriptor; my $command = ''; my $data_kwindow = 0; my $data_rwindow = 0; foreach my $p (@p) { next if ($p eq 'gsd'); next if ($p =~ /feff\d+$/); next if (($p =~ /feff\d+\.\d+/) and not $$r_paths{$p}->{include}); ## next if (($p =~ /(\d+)_res$/) and (lc($self->{fit_space}) ne 'r')); next if (($$r_paths{$p}->{type} eq 'data') and (not -e $$r_paths{$p}->{file})); my $group = pathgroup($p, $r_paths); next unless $group; ($p =~ /(\d+)_res$/) and $$r_paths{$p} -> make(do_k=>0, do_r=>0, do_1=>0); my $data = $$r_paths{$p}->data; $data = $$r_paths{$p}->get('id') if ($$r_paths{$p}->type eq 'fit'); $data = $$r_paths{$data}; my ($kmin, $kmax, $dk, $kwin) = ($data->get('kmin'), $data->get('kmax'), $data->get('dk'), lc($data->get('kwindow'))); my ($rmin, $rmax, $dr, $rwin) = ($data->get('rmin'), $data->get('rmax'), $data->get('dr'), lc($data->get('rwindow'))); my $kw = ($$r_pf{kweight} eq 'kw') ? $self->default_k_weight() : $$r_pf{kweight}; ($ds_offset += $ds_delta) if ($$r_paths{$p}->type eq 'data'); ## bring this path up to date for current plot #($$r_paths{$_}->{do_k}) and do { # $$r_paths{$_}->{do_k} = 0; if ($$r_paths{$p}->{type} eq 'path') { #my $n = $1 + 1; my $ii = $$r_paths{$p}->index; my $parent = $$r_paths{$p}->{parent}; my $pathto = $$r_paths{$parent}->{path}; $command .= $$r_paths{$p} -> write_path($ii, $pathto, 0, $stash_dir); $command .= "ff2chi($ii, group=$group)\n"; } elsif (($$r_paths{$p}->{type} eq 'fit') and $$r_paths{$p}->{parent}) { ## this is a fit, but not the parent of the fit branch unless ($$r_paths{$p}->get('imported')) { ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('fitfile') . "\",\n" . " type=chi, group=". $$r_paths{$p}->get('group') . ")\n"; $$r_paths{$p}->make(imported=>1); }; ## bkg plot has been requested if (($do_bkg) and (-e $$r_paths{$p}->get('bkgfile'))) { unless ($$r_paths{$p}->get('imported_bkg')) { (my $gr = $$r_paths{$p}->get('group')) =~ s/fit/bkg/; ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('bkgfile') . "\",\n type=chi, group=$gr)\n"; $$r_paths{$p}->make(imported_bkg=>1); }; }; ## residual plot has been requested if ($do_res) { unless ($$r_paths{$p}->get('imported_res')) { (my $gr = $$r_paths{$p}->get('group')) =~ s/fit/res/; ## read this fit into its group if it has not already been imported $command .= "read_data(file=\"" . $$r_paths{$p}->get('resfile') . "\",\n type=chi, group=$gr)\n"; $$r_paths{$p}->make(imported_res=>1); }; }; }; #}; my $window; my $suff = "chi"; if ($p =~ /data\d+$/) { $window = "kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin"; $data_kwindow = 1; } elsif ($data_kwindow != 1) { $window = "kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin"; } else { #$window = "altwindow=data0.win"; $window = "kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin"; }; my $this = "$group.$suff, k=$group.k, kweight=$kw, rmax_out=$$r_pf{rmax_out}, $window$pcplot)"; my $fft_command = wrap('fftf(', ' ', $this); $command .= $fft_command . "\n"; if ($p =~ /data\d+$/) { $window = "rmin=$rmin, rmax=$rmax, dr=$dr, rwindow=$rwin"; $data_rwindow = 1; } elsif ($data_rwindow != 1) { $window = "rmin=$rmin, rmax=$rmax, dr=$dr, rwindow=$rwin"; } else { #$window = "altwindow=data0.rwin"; $window = "rmin=$rmin, rmax=$rmax, dr=$dr, rwindow=$rwin"; }; $this = "real=$group.chir_re, imag=$group.chir_im, $window)"; my $bft_command = wrap('fftr(', ' ', $this); $command .= $bft_command . "\n"; $key = $$r_paths{$p}->{lab}; if ($p =~ /^feff(\d+)\.(\d+)/) { my $f = $$r_paths{$p}->{parent}; $f = $$r_paths{$f}->{lab}; $f =~ s/FEFF(\d+)/$1/; my $pa = $$r_paths{$p}->{lab}; $pa =~ s/feff0?//; $pa =~ s/\.dat//; $key = "$f/$pa"; }; STYLE: { ($style = $$r_pf{datastyle}), last STYLE if ($$r_paths{$p}->{type} eq 'data'); ($style = $$r_pf{fitstyle}), last STYLE if ($$r_paths{$p}->{type} eq 'fit'); ($style = $$r_pf{partsstyle}); }; ## foreach my $p (qw(q_env q_mag q_re q_im q_pha)) { ## next if ($$r_pf{$p} =~ /^\s+$/); my $part = 0; my $ylabel = ''; SWITCH: { ($part, $ylabel) = ('chiq_mag', sprintf("\"Env[\\gx(q)] (\\A\\u-%s\\d)\"", $kw)), last SWITCH if ($$r_pf{q_pl} eq 'e'); ($part, $ylabel) = ('chiq_mag', sprintf("\"|\\gx(q)| (\\A\\u-%s\\d)\"", $kw)), last SWITCH if ($$r_pf{q_pl} eq 'm'); ($part, $ylabel) = ('chiq_re', sprintf("\"Re[\\gx(q)] (\\A\\u-%s\\d)\"", $kw)), last SWITCH if ($$r_pf{q_pl} eq 'r'); ($part, $ylabel) = ('chiq_im', sprintf("\"Im[\\gx(q)] (\\A\\u-%s\\d)\"", $kw)), last SWITCH if ($$r_pf{q_pl} eq 'i'); ($part, $ylabel) = ('chiq_pha', sprintf("\"Phase[\\gx(q)] (\\A\\u-%s\\d)\"", $kw)), last SWITCH if ($$r_pf{q_pl} eq 'p'); }; next unless $part; my $inv = ""; ($inv = "-1*") if ($invert and ($$r_paths{$p}->type eq 'path')); ++$i; $i = $i % 10; $stack -= $stack_delta if ($$r_paths{$p}->{type} eq 'fit'); my $stst = $stack + $ds_offset; %hash = (plot => $plot, 'x' => join('.', $group, 'q'), 'y' => "\"$inv" . join('.', $group, $part) . "+$stst\"", xlabel => "\"k (\\A\\u-1\\d)\"", ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{qmin}, xmax => $$r_pf{qmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => $key, title => "\"\'$set\' in q space\""); $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; ($plot, $indent) = ('plot', " "); ## determine indicator boundries #$indic_command .= "set i___ndic.x = $hash{'x'}\n"; $indic_command .= "set i___ndic.y = $hash{'y'}\n"; $indic_command .= "set ind___min = min(ind___min, 1.05*floor(i___ndic.y))\n"; $indic_command .= "set ind___max = max(ind___max, 1.05* ceil(i___ndic.y))\n"; $stack += $stack_delta; ## A fit has been selected AND bkg and/or res have been requested if (($$r_paths{$p}->{type} eq 'fit') and $$r_paths{$p}->{parent}) { if (($do_bkg) and (-e $$r_paths{$p}->get('bkgfile'))) { (my $gr = $group) =~ s/fit/bkg/; ++$i; $i = $i % 10; $inv = ""; ($inv = "-1*") if ($invert and ($$r_paths{$p}->type eq 'path')); $stst = $stack + $ds_offset; %hash = (plot => 'plot', 'x' => join('.', $gr, 'r'), 'y' => "\"$inv" . join('.', $gr, $part) . "+$stst\"", xlabel => "\"R (\\A)\"", ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => 'Bkg for '.$$r_paths{$p}->short_descriptor, title => "\"\'$set\' in R space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); (my $this_fft = $fft_command) =~ s/$group/$gr/g; $command .= $this_fft . "\n"; (my $this_bft = $bft_command) =~ s/$group/$gr/g; $command .= $this_bft . "\n"; $command .= $this; $stack += $stack_delta; }; if ($do_res) { (my $gr = $group) =~ s/fit/res/; ++$i; $i = $i % 10; $stst = $stack + $ds_offset; %hash = (plot => 'plot', 'x' => join('.', $gr, 'r'), 'y' => "\"" . join('.', $gr, $part) . "+$stst\"", xlabel => "\"R (\\A)\"", ylabel => $ylabel, fg => $$r_pf{fg}, bg => $$r_pf{bg}, grid => $$r_pf{showgrid}, gridcolor => $$r_pf{grid}, xmin => $$r_pf{rmin}, xmax => $$r_pf{rmax}, style => $style, color => "\"" . $$r_pf{'c'.$i} . "\"", key => 'Resid for '.$$r_paths{$p}->short_descriptor, title => "\"\'$set\' in R space\""); my $this = plotstring(\%hash); $this = wrap("", $indent, $this); (my $this_fft = $fft_command) =~ s/$group/$gr/g; $command .= $this_fft . "\n"; (my $this_bft = $bft_command) =~ s/$group/$gr/g; $command .= $this_bft . "\n"; $command .= $this; $stack += $stack_delta; }; }; ## envelope plot if ($$r_pf{q_pl} eq 'e') { $hash{plot} = 'plot'; $hash{'y'} = '-1*'.$hash{'y'}; $hash{key} = ''; my $this = plotstring(\%hash); $this = wrap("", $indent, $this); $command .= $this; }; }; if ($do_win) { ++$i; $i = $i % 10; my ($group, $kmin, $kmax, $dk, $kwin) = ($self->{group}, $self->{kmin}, $self->{kmax}, $self->{dk}, $self->{kwindow}); my $kw = ($$r_pf{kweight} eq 'kw') ? $self->default_k_weight() : $$r_pf{kweight}; ## ($self->{do_r}) and do { ## my $this = "$group.chi, kweight=$kw, kmin=$kmin, kmax=$kmax, dk=$dk, kwindow=$kwin)"; ## $command .= wrap('fftf(', ' ', $this) . "\n"; ## $self -> make(do_r=>0); ## }; $self -> dispose("___x = ceil($group.chi*$group.k^$kw)", 1); # scale window to plot my $scale = $$r_pf{window_multiplier} * Ifeffit::get_scalar("___x"); my $color = "\"" . $$r_pf{'c'.$i} . "\""; my $this = sprintf("plot(%s.k, %s.win*%f, style=lines, color=%s, key=window)", $group, $group, $scale, $color); $this = wrap("", " ", $this) . $/; $command .= $this; }; if ($$r_extra[5]) { foreach my $i (7 .. $#{$r_extra}) { next unless (lc($$r_extra[$i]->[1]) =~ /[kq]/); my $val = $$r_extra[$i]->[2]; next if ($val < 0); $indic_command .= $self->plot_vertical_line($val, "", 0, 0, 1) }; }; $$r_extra[6] = $indic_command; $last_plot_command = $command; return $command; }; ## args are: x-position, y-range, plotting mode, key, yoffset, and ## newplot flag sub plot_vertical_line { my $self = shift; my ($x, $key, $yoffset, $new, $style) = @_; ##my $delta = $ymax - $ymin; my ($line, $color) = ($default->{indicatorline}, $default->{indicatorcolor}); # ($style==1) ? # ($default->{indicatorline}, $default->{indicatorcolor}) : # ($default->{borderline}, $default->{bordercolor}); my $command = ""; $command .= "set ind___delta = ind___max-ind___min\n"; $command .= "set v___ert.x = $x*ones(2)\n"; $command .= "set v___ert.y = range(ind___min, ind___max, ind___delta)\n"; if ($new) { $command .= "newplot(v___ert.x, \"v___ert.y+$yoffset\", key=\"$key\", style=$line, color=\"$color\")\n"; } else { $command .= "plot(v___ert.x, \"v___ert.y+$yoffset\", key=\"$key\", style=$line, color=\"$color\")\n"; }; return $command; }; sub floor_ceil { my ($x, $y, $rpf, $space) = @_; my ($ymin, $ymax, $i) = (1e10, -1e10, 0); foreach my $xx (@$x) { next if ($xx < $$rpf{$space.'min'}); last if ($xx > $$rpf{$space.'max'}); ($ymin = $$y[$i]) if ($$y[$i] < $ymin); ($ymax = $$y[$i]) if ($$y[$i] > $ymax); ++$i; }; return sort ($ymin, $ymax); }; ## sub pathgroup { ## my $self = shift; ## ##$$r_paths{$g}->{group} and return $$r_paths{$g}->{group}; ## return 0 if (($g =~ /feff\d+\.\d+/) and not $self->{include}); ## return $g unless ($g =~ /(feff\d+)\.(\d+)/); ## my $index = $$r_paths{$g}->index; ## my $g_ = join("_", $1, "$index"); ## $$r_paths{$g}->{group} = $g_; ## return $g_; ## }; sub pathgroup { my ($g, $r_paths) = @_; if ($g =~ /(data\d)\.(\d)$/) { return $1 . "_" . ("fit", "res", "bkg", "diff")[$2]; }; ##$$r_paths{$g}->{group} and return $$r_paths{$g}->{group}; return 0 unless exists $$r_paths{$g}; return 0 if (($g =~ /feff\d+\.\d+/) and not $$r_paths{$g}->{include}); return $$r_paths{$g}->{group} if ($g =~ /data\d+\.\d\.\d+$/); return $g unless ($g =~ /(feff\d+)\.(\d+)/); my $index = $$r_paths{$g}->index; my $g_ = join("_", $1, "$index"); $$r_paths{$g}->{group} = $g_; return $g_; }; ## return a sensible path list lable for this path sub pathlabel { my $self = shift; my $pattern = $_[0] || 'Path %i [%p]'; my $r_paths = $self->{family}; return $self->{group} unless ($self->{type} eq 'path'); my %table = (i => sprintf("%d", substr($self->{feff},4,4)), I => sprintf("%4.4d", substr($self->{feff},4,4)), p => "", r => $self->get('reff'), n => $self->get('nleg'), a => $self->get('zcwif'), d => $self->get('deg'), 's' => "", ); ## find the %p token my $pathdesc = substr($self->{intrpline}, CORE::index($self->{intrpline}, ":")+2); my $core = substr($pathdesc, 0, CORE::index($self->{intrpline}, " ")); ## escape metacharacters in the core token, then find all the stuff ## between the core tokens $core =~ s/([\\\.\^\$\*\+\?\{\}\[\]\(\)\|])/\\$1/g; $core =~ s/\s+$//; ($pathdesc = $1) if ($pathdesc =~ /$core(.*)$core/); $pathdesc =~ s/^\s+//; $pathdesc =~ s/\s+$//; $table{p} = $pathdesc; ## flag special paths ($self->{is_ss} = 1) if ($self->{nleg} == 2); ($self->{is_col} = 1) if ($self->{intrpline} =~ /\d :/); ## find the %s token ($table{'s'} = 'SS') if $self->{is_ss}; ($table{'s'} = 'col.') if $self->{is_col}; $pattern =~ s/\%([adinprsI])/$table{$1}/g; ## deal with an ambiguous label (perhaps from a poor pattern, ## perhaps from a path clone) my $suff = 0; foreach my $k (sort (keys %$r_paths)) { next unless (exists $$r_paths{$k}->{type}); next unless ($$r_paths{$k}->{type} eq 'path'); next unless ($self->{parent} eq $$r_paths{$k}->{parent}); ## are these in the same feff calc? next unless ($$r_paths{$k}->{parent} eq $self->{parent}); #print "skipping self\n", next if ($k eq $self->{id}); ## escape the pattern (my $patt = $pattern) =~ s/([\\\.\^\$\*\+\?\{\}\[\]\(\)\|])/\\$1/g; if ($$r_paths{$k}->{lab} =~ /^$patt\s*:\s*(\d+)/) { ($suff = $1+1); # if ($1 >= $suff); } elsif ($$r_paths{$k}->{lab} eq $pattern) { $suff ||= 1; }; }; ## finally return the label $self->{lab} = ($suff) ? $pattern . " : $suff" : $pattern; }; sub pathstate { my $self = shift; my $state; if ($_[0]) { $state = $_[0]; } else { $state = ($self->get('include')) ? "enabled" : "disabled"; }; ($state .= "_ss") if $self->{is_ss}; ($state .= "_col") if $self->{is_col}; ##print $state, $/; return $state; }; sub intrpline { my $self = shift; return "" unless ($self->type eq "path"); my $parent = $self->get("parent"); foreach my $l (split(/\n/, $self->{family}->{$parent}->get('intrp'))) { my $ss = substr($self->{file},4,4); return substr($l, 2) if ($l =~ /^\d\s+$ss/); }; return ""; }; sub plotstring { my $rh = $_[0]; my $string = $$rh{plot} . "("; $string .= $$rh{'x'} . ', ' . $$rh{'y'} . ', '; if ($$rh{plot} eq 'newplot') { foreach (qw(xlabel ylabel fg bg grid gridcolor xmin xmax style color key title)) { #next unless $$rh{$_}; if ($_ eq 'grid') { $string .= ($$rh{grid}) ? 'grid, ' : 'nogrid, '; } elsif ($_ eq 'gridcolor') { $string .= "gridcolor=\"$$rh{gridcolor}\", " if $$rh{grid}; } elsif ($_ eq 'key') { $string .= "key=\"$$rh{key}\", "; } else { $string .= $_ . "=$$rh{$_}, "; }; }; } else { foreach (qw(style color key)) { next unless $$rh{$_}; if ($_ eq 'key') { $string .= "key=\"$$rh{key}\", "; } else { $string .= $_ . "=$$rh{$_}, "; }; }; }; $string =~ s/, $/\)\n/; return $string; }; sub descriptor { my $self = shift; my $r_paths = $self->{family}; SWITCH: { ($self->{type} eq 'gsd') and do { return "Guess, Def, Set"; last SWITCH; }; ($self->{type} eq 'data') and do { return $self->{lab}; last SWITCH; }; ($self->{type} eq 'fit') and do { return join(": ", $$r_paths{$self->{sameas}}->{lab}, $self->{lab}); last SWITCH; }; ($self->{type} eq 'bkg') and do { return join(": ", $$r_paths{$self->{sameas}}->{lab}, $self->{lab}); last SWITCH; }; ($self->{type} eq 'res') and do { return join(": ", $$r_paths{$self->{sameas}}->{lab}, $self->{lab}); last SWITCH; }; ($self->{type} eq 'diff') and do { return join(": ", $$r_paths{$self->{sameas}}->{lab}, $self->{lab}); last SWITCH; }; ($self->{type} eq 'feff') and do { return join(": ", $$r_paths{$self->{data}}->{lab}, $self->{lab}); last SWITCH; }; ($self->{type} eq 'path') and do { return join(": ", $$r_paths{$self->{parent}}->{lab}, $self->{lab}); last SWITCH; }; }; return $self->{lab} || ""; }; sub short_descriptor { my $self = shift; my $r_paths = $self->{family}; SWITCH: { ($self->{type} eq 'gsd') and do { return "GDS"; last SWITCH; }; ($self->{type} eq 'data') and do { return 'data'; last SWITCH; }; (($self->{type} eq 'fit') and $self->{parent}) and do { return 'fit'; last SWITCH; }; ($self->{type} eq 'fit') and do { return 'fit'; last SWITCH; }; ($self->{type} eq 'bkg') and do { return 'bkg'; last SWITCH; }; ($self->{type} eq 'res') and do { return 'resid'; last SWITCH; }; ($self->{type} eq 'diff') and do { return 'diff'; last SWITCH; }; ($self->{type} eq 'feff') and do { my $this = $self->{id}; return (split(/\./, $this))[1]; last SWITCH; }; ($self->{type} eq 'path') and do { ## note that this is similar to the plot key my $f = $self->{parent}; $f = $$r_paths{$f}->{id}; $f = (split(/\./, $f))[1]; my $pa = $self->{lab}; $pa =~ s/feff0?//; $pa =~ s/\.dat//; my $key = "${f}_$pa"; $key =~ s/\s+//; return $key; last SWITCH; }; }; return $self->{lab} || ""; }; sub param_summary { my $self = shift; my $pkw = shift; my $rp = $self->{family}; my $this = $self; $this = $$rp{$this->data}; ## ($this = $$rp{$self->{sameas}}) if (exists $$rp{$self->{sameas}}); ## ($this = $$rp{$self->{data}}) if (exists $$rp{$self->{data}}); my $text = ""; $text .= "Fitting parameters:\n"; my @kw = (); push @kw, "1" if $this->{k1}; push @kw, "2" if $this->{k2}; push @kw, "3" if $this->{k3}; push @kw, $this->{karb} if $this->{karb_use}; push @kw, "1" unless @kw; $text .= sprintf("- k-range: [ %.3f : %.3f ] dk=%.2f - R-range: [ %.3f : %.3f ] dR=%.2f - kweight=%s k-window=%s R-window=%s - fit space=%s fit background: %s - phase correction: %s - plotting kweight=%s - ", $this->{kmin}, $this->{kmax}, $this->{dk}, $this->{rmin}, $this->{rmax}, $this->{dr}, join(",", @kw), $this->{kwindow}, $this->{rwindow}, $this->{fit_space}, ((lc($this->{do_bkg}) eq 'yes') ? 'yes' : 'no'), $this->{pcpath}, $pkw, ); }; ## look for FEFF.INP, Feff.Inp, and Feff.inp if feff.inp is not found sub verify_feffinp { my $self = shift; my $feffinp = $self->{'feff.inp'}; #print $self->{lab}, "0: ", $feffinp, $/; if (not -e $feffinp) { # did not find feff.inp, # look for FEFF.INP my $fi = uc(basename($feffinp)); $feffinp = File::Spec->catfile(dirname($feffinp), $fi); #print $self->{lab}, "1: ", $feffinp, $/; }; if (not -e $feffinp) { # did not find FEFF.INP # look for Feff.Inp my $fi = basename($feffinp); my @parts = map { ucfirst $_ } (split(/\./, $fi)); $fi = join(".", @parts); $feffinp = File::Spec->catfile(dirname($feffinp), $fi); #print $self->{lab}, "2: ", $feffinp, $/; } if (not -e $feffinp) { # did not find Feff.Inp # look for Feff.inp my $fi = basename($feffinp); my @parts = split(/\./, $fi); $fi = join(".", ucfirst($parts[0]), lc($parts[1])); $feffinp = File::Spec->catfile(dirname($feffinp), $fi); #print $self->{lab}, "3: ", $feffinp, $/; } if (not -e $feffinp) { # did not find Feff.inp # give up, reset to feff.inp $feffinp = $self->{'feff.inp'}; }; #print $self->{lab}, "4: ", $feffinp, $/; $self->make('feff.inp' => $feffinp); }; ## this function reads feff.inp, files.dat, and paths.dat to present ## an easily digestable summary of the feff calculation sub intrp { my $self = shift; return 0 unless ($self->{type} eq 'feff'); $self->{edge} = "K"; my %label; my @title; my %intrp_data = (text => "", ntitle => 0, switch => 0, rmult => 1, rmax => 1000, maxr => 1000, # * cwcrit => 2.5, # * factor => 1000, natom => 0, central => "", betamax => $_[0] || 20, # * minamp => 0, # * core_token => $_[1] || '[+]',); # * my @potentials; ## need to read the potentials list so we have the element symbols ## as fallbacks for atoms tokens. close FEFF when the potetial list ## if over ... open FEFF, $self->{'feff.inp'} or die "could not open $self->{'feff.inp'} for reading in intrp\n"; FL: while (<FEFF>) { next if (/^\s*\*/); next if (/^\s*$/); if ( /^\s*poten/i ) { my $pot = "foo"; while ($pot) { my $pot = <FEFF>; if ($pot =~ /^\s*\d/) { my @line = split(" ", $pot); $potentials[$line[0]] = get_symbol($line[1]); } elsif ($pot =~ /^\s*\w/) { last FL; }; }; }; }; close FEFF; ## now we need to find the atomic coordinates of the absorber atom open FEFF, $self->{'feff.inp'} or die "could not open $self->{'feff.inp'} for reading in intrp\n"; my $flag = 0; my @xyz = (0,0,0); FA: while (<FEFF>) { chomp; $flag = 1, next FA if (/^\s*ato/i); next FA unless $flag; next if (/^\s*\*/); next if (/^\s*$/); my @line = split(" ", $_); next FA unless ($line[3] == 0); @xyz = (@line[0..2]); last FA; }; close FEFF; $intrp_data{central} = $potentials[0]; $self->{central} = $intrp_data{central}; ## and start over again at the top to fetch the hash of atomic positions open FEFF, $self->{'feff.inp'} or die "could not open $self->{'feff.inp'} for reading in intrp\n"; FEFFLOOP: while (<FEFF>) { chomp; last if (/^\s*END/i); next FEFFLOOP if (/^\s*\*/); next FEFFLOOP if (/^\s*$/); SWITCH: { # reading atoms list ($intrp_data{switch}) and do { my ($x, $y, $z, $ipot, $tag) = split; #($ipot eq "0") and ($intrp_data{core_token} = $tag || '[+]'); my $r = sqrt(($x-$xyz[0])**2 + ($y-$xyz[1])**2 + ($z-$xyz[2])**2); next FEFFLOOP if ($r > $intrp_data{rmax}); my $key = round($intrp_data{rmult}*$intrp_data{factor}*($x-$xyz[0])) . round($intrp_data{rmult}*$intrp_data{factor}*($y-$xyz[1])) . round($intrp_data{rmult}*$intrp_data{factor}*($z-$xyz[2])); $label{$key} = $tag || $potentials[$ipot]; # use tag if there, else ++$intrp_data{natom}; # use the atomic symbol last SWITCH; }; # get crits ( /^\s*crit\s*[=,\s]\s*(-?(\d+\.?\d*|\.\d+))/i ) and do { $intrp_data{cwcrit} = $1; ## $intrp_data{cwcrit} = (split( /[=,\s]+/ ))[2]; last SWITCH; }; # get edge (/^\s*(hole|edge)\s*[=,\s]\s*(\d{1,2}|k|l[123]|m[1-5])/i) and do { $intrp_data{edge} = $2; #(split( /[=,\s]+/ ))[2]; ($intrp_data{edge} = 'K') if ($intrp_data{edge} eq 1); ($intrp_data{edge} = 'L1') if ($intrp_data{edge} eq 2); ($intrp_data{edge} = 'L2') if ($intrp_data{edge} eq 3); ($intrp_data{edge} = 'L3') if ($intrp_data{edge} eq 4); $self->{edge} = $intrp_data{edge}; last SWITCH; }; # get title lines ( /^\s*title/i ) and do { chomp; $title[$intrp_data{ntitle}] = substr($_, 0, 69); ++$intrp_data{ntitle}; last SWITCH; }; # beginning of atoms list ( /^\s*atom/i ) and do { $intrp_data{switch} = 1; last SWITCH; }; # get rmax ( /^\s*r(max|path)\s*[=,\s]\s*(-?(\d+\.?\d*|\.\d+))/i ) and do { $intrp_data{rmax} = $2; ## my @line = split( /[=,\s]+/ ); ## $intrp_data{rmax} = ($line[0] =~ (/r(max|path)/i)) ? $line[1] : $line[2]; last SWITCH; }; # need to apply rmult to correctly make tags # this will fail if RMULTIPLIER comes after the atoms list ( /^\s*rmult[a-z]*\s*[=,\s]\s*(-?(\d+\.?\d*|\.\d+))/i ) and do { $intrp_data{rmult} = $1; ## my @line = split( /[=,\s]+/ ); ## $intrp_data{rmult} = ($line[0] =~ (/rmult/i)) ? $line[1] : $line[2]; last SWITCH; }; }; }; close FEFF; my (@fname, @sig2, @amp, @degen, @nleg, @reff); $intrp_data{switch} = 0; open FILES, $self->{'files.dat'} or die "could not open $self->{'files.dat'} for reading in intrp\n"; while (<FILES>) { if ( /^\s*--------/ ) { # find end of header ($intrp_data{switch} = 1); } elsif ($intrp_data{switch}) { next if ( /^\s*file/i ); next if ( /^\s*$/ ); chomp; #++$npath; # get path info for each path my @line = split; unless ($line[0]) { shift(@line); } my $ip = sprintf("%d", substr($line[0], 4, 4)); # want index as an integer ($fname[$ip], $sig2[$ip], $amp[$ip], $degen[$ip], $nleg[$ip], $reff[$ip] ) = @line; }; }; close FILES; open PATHS, $self->{'paths.dat'} or die "could not open $self->{'paths.dat'} for reading in intrp\n"; $intrp_data{switch} = 0; my (@leg, @token); my ($nl, $np, $skip) = (-1, 0, 0); while (<PATHS>) { ($intrp_data{switch} = 1), next if ( /^\s*--------/ ); if ($intrp_data{switch}) { next if ( /label/i ); next if ( /^\s*$/ ); chomp; if ( /degeneracy/i ) { my @line = split; # path index is $line[0] $skip = 1, next unless ($fname[$line[0]]); # skip paths in paths.dat that are $skip = 0; last if ( $line[$#line] > $intrp_data{maxr} ); if ( ($np) && ($fname[$np]) ) { # write path tokens for prev. path $intrp_data{text} .= sprintf "%1s : %s", $intrp_data{nshadow}||" ", $intrp_data{core_token}; map { $intrp_data{text} .= sprintf " %-6s", $_ } (@token); @token = (); @leg = (); } # write out path information for current path $np = $line[0]; if ( $amp[$np] < $intrp_data{minamp} ) { # skip paths smaller than $opt_a $skip = 1; next; } ($intrp_data{text} .= sprintf "$/%s %4.4u %3u %5.3f %6.2f ", $nleg[$np], $np, int($degen[$np]+0.1), $reff[$np], $amp[$np]) if $fname[$np]; $intrp_data{nshadow} = 0; $nl=-1; } else { # Collect tokens for each leg and count next if ($skip); ++$nl; # number of forward scatterings. my $beta = 180; ## how does this next bit work??? if (/\'/) { my $pos = $[; # Find beta angle. Good work Steve! $pos = CORE::index($_, "'"); # This is about as annoying as possible. $pos = CORE::index($_, "'", $pos+1); my @findbeta = split( /\s+/, substr( $_, $pos+1) ); ($beta = $findbeta[2]) if (exists($findbeta[2]) and length($findbeta[2])); } @leg = split; unless ($nl == $nleg[$np]-1) { ($beta < $intrp_data{betamax}) && ++$intrp_data{nshadow}; }; if ( $leg[3] eq "0" ) { $token[$nl] = $intrp_data{core_token}; } else { ## rmultiplier has already been applied in paths.dat # my $tag = round($intrp_data{rmult}*$intrp_data{factor}*($leg[0]-$xyz[0])) . # round($intrp_data{rmult}*$intrp_data{factor}*($leg[1]-$xyz[1])) . # round($intrp_data{rmult}*$intrp_data{factor}*($leg[2]-$xyz[2])); my $tag = round($intrp_data{factor}*($leg[0]-$xyz[0])) . round($intrp_data{factor}*($leg[1]-$xyz[1])) . round($intrp_data{factor}*($leg[2]-$xyz[2])); $token[$nl] = $label{$tag} || "<?>"; # paths.dat might contain hand made entries, # use <?> as token for a hand made atom }; }; }; }; ## tokens for final path $intrp_data{text} .= sprintf "%1s : %s", $intrp_data{nshadow}||" ", $intrp_data{core_token}; map { $intrp_data{text} .= sprintf " %-6s", $_ } (@token); close PATHS; my $head = ""; my $energy = ($absorption_exists) ? sprintf("%s edge energy = %s eV", $intrp_data{edge}, Xray::Absorption->get_energy($intrp_data{central}, $intrp_data{edge})) : ""; map { $head .= "# $_\n" } (@title); $head .= "#$/# Central atom: " . get_name($intrp_data{central}) . " (" . get_Z($intrp_data{central}) . ") $energy\n"; $head .= "# The central atom is denoted by this token: $intrp_data{core_token}\n"; $head .= "# Cluster size = $intrp_data{rmax} Angstroms, containing $intrp_data{natom} atoms.\n"; ($head .= "# rmultiplier = $intrp_data{rmult}\n") if ( $intrp_data{rmult} != 1); $head .= "# Curved wave criteria = $intrp_data{cwcrit}.\n"; $head .= "# Cutoff angle for forward scattering is $intrp_data{betamax} degrees.\n"; $head .= "# ------------------------------------------------------------\n"; $head .= "# degen reff amp fs scattering path"; return $head . $intrp_data{text}; }; #$head .= "# $npath paths were calculated by feff.\n"; #($head .= "# This list is truncated at $intrp_data{maxr} Angstroms.\n") # if ( $intrp_data{maxr} < 999 ); #($head .= "# This list contains paths of amplitude larger than $intrp_data{minamp}\n") # if ( $intrp_data{minamp} > 0.0002 ); sub default_k_weight { my $self = $_[0]; my $kw = 1; # return 1 is none others selected SWITCH: { $kw = sprintf("%.3f", $self->{karb}), last SWITCH if ($self->{karb_use} and ($self->{karb} =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/)); $kw = 1, last SWITCH if $self->{k1}; $kw = 2, last SWITCH if $self->{k2}; $kw = 3, last SWITCH if $self->{k3}; }; return $kw; }; sub count_data_sets { my $self = shift; my $r_paths = $self->{family}; my $nsets = 0; foreach my $k (keys %$r_paths) { next unless exists($$r_paths{$k}->{type}); next unless ($$r_paths{$k}->{type} eq 'data'); next unless $$r_paths{$k}->{include}; ++$nsets; ## next unless $$r_paths{$k}->{include}; ## my $this = $$r_paths{$k}->{k1} + $$r_paths{$k}->{k2} + $$r_paths{$k}->{k3}; ## $this += $$r_paths{$k}->{karb_use} ## if ($$r_paths{$k}->{karb} =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/); ## $nsets += ($this || 1); ## }; }; return $nsets; }; sub group_weights { my $self = shift; my @list = (); push(@list, 1) if $self->{k1}; push(@list, 2) if $self->{k2}; push(@list, 3) if $self->{k3}; push(@list, $self->{karb}) if $self->{karb_use}; push(@list, 1) unless @list; return @list; }; sub x_minmax { my $self = shift; my $group = $self->{group}; my $suff = ""; SUFF: { $suff = 'energy', last SUFF if (lc($_[0]) eq 'e'); $suff = 'k', last SUFF if (lc($_[0]) eq 'k'); $suff = 'r', last SUFF if (lc($_[0]) eq 'r'); $suff = 'q', last SUFF if (lc($_[0]) eq 'q'); }; $self->dispose("set ___min = floor($group.$suff)",1); $self->dispose("set ___max = ceil($group.$suff)", 1); my @vals = (Ifeffit::get_scalar("___min"), Ifeffit::get_scalar("___max")); $self->dispose("erase ___min ___max", 1); return @vals; }; ## used in intrp method ## sub _round { ## my $number = shift; ## return int($number + .5 * ($number <=> 0)); ## }; 1; __END__ ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/FindFile.pm������������������������������������������������������������0000644�0001750�0001750�00000032631�11037745172�017014� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::FindFile; # -*- cperl -*- ###################################################################### ## Ifeffit::FindFile: Crude, object oriented file location database ## ## Athena, Artemis, Hephaestus copyright (c) 2001-2006, 2008 Bruce Ravel ## bravel@anl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/ifeffit/ ## ## The latest version of horae can always be found at ## http://cars9.uchicago.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of Argonne National Laboratory, The ## Naval Research Laboratory, The University of Chicago, ## University of Washington, or the authors appear in advertising ## or endorsement of works derived from this software without ## specific prior written permission from all parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK @buffer); use constant ETOK=>0.262468292; use Carp qw(confess cluck); use File::Basename; use File::Copy; use File::Path; use constant ENV_HOME => $ENV{HOME} || ""; use constant ENV_IFEFFIT_DIR => $ENV{IFEFFIT_DIR} || ""; use constant PLOP => "plop"; require Exporter; @ISA = qw(Exporter AutoLoader); @EXPORT_OK = qw(); sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; use vars qw($thisdir $is_windows $is_darwin $xray); $thisdir = identify_self(); $is_windows = ((lc($^O) eq 'mswin32') or (lc($^O) eq 'cygwin')); $is_darwin = (lc($^O) eq 'darwin'); ($xray = $thisdir) =~ s{Ifeffit$}{Xray}; ## attempt to find some adequate userspace on WINDOWS my $WIN_HOME = ENV_IFEFFIT_DIR; if ($is_windows) { if (-e $ENV{USERPROFILE}) { $WIN_HOME = File::Spec->catfile($ENV{USERPROFILE}, "Application Data"); mkpath($WIN_HOME) if not -e $WIN_HOME; } elsif (-e $ENV{HOMEPATH}) { $WIN_HOME = $ENV{HOMEPATH}; } elsif (-e $ENV{HOME}) { $WIN_HOME = $ENV{HOME}; }; }; my %_unix = ( hephaestus => { horae => File::Spec->catfile(ENV_HOME, ".horae"), hephaestus => File::Spec->catfile($thisdir, "lib", "hephaestus"), par => PLOP, rc_personal => File::Spec->catfile(ENV_HOME, ".horae", "hephaestus.ini"), rc_system => File::Spec->catfile($thisdir, "lib", "hephaestus", "hephaestus.ini"), data => File::Spec->catfile(ENV_HOME, ".horae", "hephaestus.data"), }, athena => { horae => File::Spec->catfile(ENV_HOME, ".horae"), rc_dummy => File::Spec->catfile(ENV_HOME, ".horae", "athenarc.dummy"), rc_personal => File::Spec->catfile(ENV_HOME, ".horae", "athenarc"), version_marker => File::Spec->catfile(ENV_HOME, ".horae", "athena.0.8.022"), mru => File::Spec->catfile(ENV_HOME, ".horae", "athena.mru"), system_mee => File::Spec->catfile($thisdir, "lib", "athena", "athena.mee"), mee => File::Spec->catfile(ENV_HOME, ".horae", "athena.mee"), plotstyles => File::Spec->catfile(ENV_HOME, ".horae", "athena.plst"), plugins => File::Spec->catfile(ENV_HOME, ".horae", "athena.plugins"), demos => File::Spec->catfile($thisdir, "lib", "demos"), poddir => File::Spec->catfile($thisdir, "lib", "athena.doc"), aug => File::Spec->catfile($thisdir, "lib", "aug"), augpod => File::Spec->catfile($thisdir, "lib", "aug", "pod"), aughtml => File::Spec->catfile($thisdir, "lib", "aug", "html"), logo => File::Spec->catfile($thisdir, "lib", "athena", "athena-logo.gif"), rc_sys => File::Spec->catfile($thisdir, "lib", "athena", "athenarc"), hints => File::Spec->catfile($thisdir, "lib", "athena", "athena.hints"), xbm => File::Spec->catfile($thisdir, "lib", "athena", "athena_icon.xbm"), xpm => File::Spec->catfile($thisdir, "lib", "athena", "athena_icon.gif"), config => File::Spec->catfile($thisdir, "lib", "athena", "athena.config"), plugininc => $thisdir, pluginiff => $thisdir, userplugininc => File::Spec->catfile(ENV_HOME, ".horae"), userfiletypedir => File::Spec->catfile(ENV_HOME, ".horae", "Ifeffit", "Plugins", "Filetype", "Athena"), par => PLOP, oldrc => File::Spec->catfile(ENV_HOME, ".athenarc"), oldmru => File::Spec->catfile(ENV_HOME, ".athena.mru"), temp_lcf => File::Spec->catfile(ENV_HOME, ".horae", "stash", "...marked.lcf.csv"), }, artemis => { horae => File::Spec->catfile(ENV_HOME, ".horae"), tmp => File::Spec->catfile(ENV_HOME, ".horae", "stash", "tmp"), rc_dummy => File::Spec->catfile(ENV_HOME, ".horae", "artemisrc.dummy"), rc_personal => File::Spec->catfile(ENV_HOME, ".horae", "artemisrc"), version_marker => File::Spec->catfile(ENV_HOME, ".horae", "artemis.0.6.007"), mru => File::Spec->catfile(ENV_HOME, ".horae", "artemis.mru"), doc => File::Spec->catfile($thisdir, "lib", "artemis.doc"), logo => File::Spec->catfile($thisdir, "lib", "artemis", "artemis-logo.gif"), rc_sys => File::Spec->catfile($thisdir, "lib", "artemis", "artemisrc"), hints => File::Spec->catfile($thisdir, "lib", "artemis", "artemis.hints"), xbm => File::Spec->catfile($thisdir, "lib", "artemis", "artemis_icon.xbm"), xpm => File::Spec->catfile($thisdir, "lib", "artemis", "artemis_icon.gif"), config => File::Spec->catfile($thisdir, "lib", "artemis", "artemis.config"), readme => File::Spec->catfile($thisdir, "lib", "artemis", "artemis_project.readme"), par => PLOP, oldrc => File::Spec->catfile(ENV_HOME, ".artemisrc"), oldmru => File::Spec->catfile(ENV_HOME, ".artemis.mru"), }, atoms => { atp_personal => File::Spec->catfile(ENV_HOME, ".horae", "atp"), atp_sys => File::Spec->catfile($xray, "atp"), xray_lib => File::Spec->catfile($xray, "lib"), space_group_db => File::Spec->catfile($xray, "space_groups.db"), }, other => { horae => File::Spec->catfile(ENV_HOME, ".horae"), atp_personal => File::Spec->catfile(ENV_HOME, ".horae", "atp"), downloads => File::Spec->catfile(ENV_HOME, ".horae", "downloads"), stash => File::Spec->catfile(ENV_HOME, ".horae", "stash"), formula_dat => PLOP, absorption => PLOP, scattering => PLOP, cromann_db => PLOP, waaskirf_db => PLOP, }, ); my %_windows = ( hephaestus => { horae => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "hephaestus"), hephaestus => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "hephaestus"), par => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "par", "hephaestus"), rc_personal => File::Spec->catfile($WIN_HOME, "horae", "hephaestus.ini"), rc_system => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "hephaestus", "hephaestus.ini"), data => File::Spec->catfile($WIN_HOME, "horae", "hephaestus.data"), }, athena => { horae => File::Spec->catfile($WIN_HOME, "horae"), demos => File::Spec->catfile(ENV_IFEFFIT_DIR, "examples", "Athena", "demos"), poddir => File::Spec->catfile(ENV_IFEFFIT_DIR, "doc", "athena"), aug => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "aug"), augpod => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "aug", "pod"), aughtml => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "aug", "html"), rc_sys => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athenarcw"), logo => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athena-logo.gif"), config => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athena.config"), hints => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athena.hints"), xbm => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athena_icon.xbm"), xpm => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athena_icon.gif"), plugininc => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl"), pluginiff => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Ifeffit"), par => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "par", "athena"), rc_dummy => File::Spec->catfile($WIN_HOME, "horae", "athenarc.dummy"), rc_personal => File::Spec->catfile($WIN_HOME, "horae", "athena.ini"), version_marker => File::Spec->catfile($WIN_HOME, "horae", "athena.0.8.022"), mru => File::Spec->catfile($WIN_HOME, "horae", "athena.mru"), system_mee => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "athena", "athena.mee"), mee => File::Spec->catfile($WIN_HOME, "horae", "athena.mee"), plotstyles => File::Spec->catfile($WIN_HOME, "horae", "athena.plst"), plugins => File::Spec->catfile($WIN_HOME, "horae", "athena.plugins"), userplugininc => File::Spec->catfile($WIN_HOME, "horae"), userfiletypedir => File::Spec->catfile($WIN_HOME, "horae", "Ifeffit", "Plugins", "Filetype", "Athena"), oldrc => File::Spec->catfile(ENV_IFEFFIT_DIR, "athena.ini"), oldmru => File::Spec->catfile(ENV_IFEFFIT_DIR, "athena.mru"), temp_lcf => File::Spec->catfile($WIN_HOME, "horae", "stash", "...marked.lcf.csv"), }, artemis => { horae => File::Spec->catfile($WIN_HOME, "horae"), doc => File::Spec->catfile(ENV_IFEFFIT_DIR, "doc", "artemis"), rc_sys => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemisrcw"), logo => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemis-logo.gif"), hints => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemis.hints"), xbm => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemis_icon.xbm"), xpm => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemis_icon.gif"), config => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemis.config"), readme => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "artemis", "artemis_project.readme"), par => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "par", "artemis"), tmp => File::Spec->catfile($WIN_HOME, "horae", "stash", "tmp"), rc_dummy => File::Spec->catfile($WIN_HOME, "horae", "artemisrc.dummy"), rc_personal => File::Spec->catfile($WIN_HOME, "horae", "artemis.ini"), version_marker => File::Spec->catfile($WIN_HOME, "horae", "artemis.0.6.007"), mru => File::Spec->catfile($WIN_HOME, "horae", "artemis.mru"), oldrc => File::Spec->catfile(ENV_IFEFFIT_DIR, "artemis.ini"), oldmru => File::Spec->catfile(ENV_IFEFFIT_DIR, "artemis.mru"), }, atoms => { atp_personal => File::Spec->catfile($WIN_HOME, "horae", "atp"), atp_sys => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "atp"), xray_lib => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Xray", "lib"), space_group_db => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Xray", "space_groups.db") }, other => { horae => File::Spec->catfile($WIN_HOME, "horae"), atp_personal => File::Spec->catfile($WIN_HOME, "horae", "atp"), downloads => File::Spec->catfile($WIN_HOME, "horae", "downloads"), stash => File::Spec->catfile($WIN_HOME, "horae", "stash"), formula_dat => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "chemistry", "formula.dat"), absorption => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Xray", "Absorption"), scattering => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Xray", "Scattering"), cromann_db => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Xray", "cromamm.db"), waaskirf_db => File::Spec->catfile(ENV_IFEFFIT_DIR, "share", "perl", "Xray", "waaskirf.db"), }, ); sub find { my ($self, $program, $which) = (shift, shift, shift); my $location; if ($is_windows) { $location = $_windows{$program}{$which}; ## } elsif ($is_darwin) { ## $location = $_unix{$program}{$which}; } else { $location = $_unix{$program}{$which}; }; return ($location eq PLOP) ? q{} : $location; }; 1; __END__ �������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Parameter.pm�����������������������������������������������������������0000644�0001750�0001750�00000011224�11332363065�017242� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Parameter; # -*- cperl -*- ###################################################################### ## Ifeffit::Path: Object oriented GDS parameter manipulation ## ## Artemis is copyright (c) 2001-2010 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2010 Matt Newville ## newville@cars.uchicago.edu ## http://cars.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Artemis can always be found at ## http://feff.phys.washington.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader Ifeffit::Tools); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT_OK = qw(); $VERSION = "0.8.014"; sub new { my $classname = shift; my $self = {}; $self->{index} = ""; $self->{type} = ""; $self->{name} = ""; $self->{mathexp} = ""; $self->{note} = ""; $self->{autonote} = 1; $self->{bestfit} = ""; $self->{error} = ""; $self->{modified} = 0; $self->{highlight} = 0; bless($self, $classname); $self -> make(@_); return $self; }; sub make { my $self = shift; unless ($#_ % 2) { my $this = (caller(0))[3]; die "$this error!\n"; return; }; while (@_) { my $att = lc(shift); my $value = shift; $self->{$att} = $value unless (($self->{type} eq 'sep') and not ($att =~ /(mathexp|note)/)); if (($att eq 'type') and ($value eq 'sep')) { $self->{name} = ""; $self->{mathexp} = "-" x 25;; $self->{bestfit} = ""; $self->{modified} = 0; $self->{note} = "separator"; $self->{autonote} = 0; }; }; }; ## generic methods for returning attributes of the parameter object sub Index { return shift->{index} }; sub type { return shift->{type} }; sub name { my $self = shift; return ($self->type eq 'sep') ? "-" x 7 : $self->{name}; }; sub mathexp { return shift->{mathexp} }; sub note { return shift->{note} }; sub autonote { return shift->{autonote} }; sub bestfit { return shift->{bestfit} }; sub error { return shift->{error} }; sub modified { return shift->{modified} }; ## return (and optionally set) the current highlighting code sub highlight { my $self = shift; $self->{highlight}+= $_[0] if $_[0]; return $self->{highlight}; }; sub write_gsd { my $self = shift; my $use_bestfit = shift; my $name = $self -> name; my $choice = $self -> type; my $value = ($use_bestfit and ($choice eq 'guess') and (not $self->modified)) ? $self -> bestfit : $self -> mathexp; my $string; return "" if ($choice eq 'skip'); return "" if ($choice eq 'eval'); $value =~ s/^\s+//; # strip leading blanks $value =~ s/\s+$//; # strip trailing blanks ($value = "0") if ($value =~ /^\s*$/); ($choice = "def") if ($choice eq "restrain"); ($value = $1) if ($value =~ /([-+]?[\d\.]+)\s*\(.*\)/); $string = sprintf("%-5s %s = %s\n", $choice, $name, $value); return $string; }; 1; __END__ ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Tools.pm���������������������������������������������������������������0000644�0001750�0001750�00000051635�11332363065�016434� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Tools; # -*- cperl -*- ###################################################################### ## Ifeffit::Tools: Object oriented tools for the Ifeffit interface ## ## Athena is copyright (c) 2001-2010 Bruce Ravel ## bravel AT bnl DOT gov ## http://cars9.uchicago.edu/~ravel/software/ ## ## Ifeffit is copyright (c) 1992-2010 Matt Newville ## newville AT cars DOT uchicago DOT edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of NIST, Argonne National Laboratory, ## The Naval Research Laboratory, The University of Chicago, ## University of Washington, or the authors appear in advertising ## or endorsement of works derived from this software without ## specific prior written permission from all parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK @buffer); use constant ETOK=>0.262468292; use Carp qw(confess cluck); use File::Basename; use File::Copy; use File::Path; use Text::Wrap; use Ifeffit; use Ifeffit::FindFile; require Exporter; @ISA = qw(Exporter AutoLoader Ifeffit); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT_OK = qw(); ########################################################################### # ------------------------------------------------------------------------ ## Why is the package containing Athena and Artemis called horae? ## ## "The HORAE, who are worshipped as Hours as well as Seasons, are the ## wardens of the sky and of Olympus. Their task is to open and close ## the Gates of Heaven, whether to open the thick cloud in the entrance, ## or shut it. They also yoke and unyoke the horses of the chariots of ## the gods, and they feed the horses with ambrosia." ## ## Text copyright © Carlos Parada ## http://homepage.mac.com/cparada/GML/HORAE.html $VERSION = "072"; # ------------------------------------------------------------------------ ########################################################################### $cvs_info = '$Id: $ '; $module_version = (split(' ', $cvs_info))[2] || 'pre_release'; my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); use vars qw/$libdir/; use File::Spec; $libdir = File::Spec->catfile(identify_self(), "lib"); sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; use vars qw($horae_dir $horae_atp_dir $horae_dl_dir $horae_stash_dir); sub initialize_horae_space { ## .horae/ $horae_dir = Ifeffit::FindFile->find("other", "horae"); (-d $horae_dir) or mkpath($horae_dir); ## .horae/atp/ $horae_atp_dir = Ifeffit::FindFile->find("other", "atp_personal"); (-d $horae_atp_dir) or mkpath($horae_atp_dir); ## .horae/downloads/ $horae_dl_dir = Ifeffit::FindFile->find("other", "downloads"); (-d $horae_dl_dir) or mkpath($horae_dl_dir); ## .horae/stash/ $horae_stash_dir = Ifeffit::FindFile->find("other", "stash"); (-d $horae_stash_dir) or mkpath($horae_stash_dir); }; my $command_regex = join("|", qw{ f1f2 bkg_cl chi_noise color comment correl cursor def echo erase exit feffit ff2chi fftf fftr get_path guess history linestyle load log macro minimize newplot path pause plot plot_arrow plot_marker plot_text pre_edge print quit random read_data rename reset restore save set show spline sync unguess window write_data zoom }); ## return a list of all possible window types (hanning fraction?) sub Windows { my $self = shift; return (qw/hanning kaiser-bessel welch parzen sine/); }; ## this converts the Ifeffit version string to a number, e.g. 1.2.5 -> 1.02005 sub vstr { my $self = shift; my @l = split(" ", Ifeffit::get_string("\$&build")); my @v = split(/\./, $l[0]); ($v[2] =~ s/[^0-9]//g); return ($#v == 2) ? sprintf("%d.%2.2d%3.3d", @v) : $l[0]; }; ###################################################################### ## Methods for handling energy and k values ## convert an absolute energy value to a k value ## NEED BETTER ABSTRACTION OF ENERGY REFERENCE sub e2k { my $self = shift; my $e = shift; my $e0 = $self->{bkg_e0} || $self->{e0} || $_[0]; ($e < $e0) and ($e0 = 0); #return 0 if ($e<$e0); return sprintf("%.3f", sqrt(($e-$e0)*ETOK)); }; ## convert a k value to an absolute energy value sub k2e { my $self = shift; my $k = shift; my $e0 = 0;# $self->{bkg_e0}; return $e0 if ($k<0); return sprintf("%.3f", ($k**2 / ETOK) + $e0); }; ###################################################################### ## crystal d-spacing utility sub dspacing { my ($self, $cut, $temp) = (shift, shift, shift); my $ds; SHIFT: { ## Silicon 111 (lc($cut) eq 'si(111)') and do { my $lattice = 5.43102089; ## my $lattice = a0 + alpha * $temp; $ds = $lattice/sqrt(3); last SHIFT; }; ## Silicon 220 ((lc($cut) eq 'si(220)') or (lc($cut) eq 'si(202)') or (lc($cut) eq 'si(022)')) and do { my $lattice = 5.43102089; $ds = $lattice/sqrt(8); last SHIFT; }; ## Silicon 311 ((lc($cut) eq 'si(311)') or (lc($cut) eq 'si(131)') or (lc($cut) eq 'si(113)')) and do { my $lattice = 5.43102089; $ds = $lattice/sqrt(11); last SHIFT; }; ## Silicon 511 ((lc($cut) eq 'si(511)') or (lc($cut) eq 'si(151)') or (lc($cut) eq 'si(115)')) and do { my $lattice = 5.43102089; $ds = $lattice/sqrt(27); last SHIFT; }; ## Indium Antimonide 111 (lc($cut) eq 'insb(111)') and do { my $lattice = 7.4806; $ds = $lattice/sqrt(3); last SHIFT; }; ## Germanium 111 (lc($cut) eq 'ge(111)') and do { my $lattice = 5.43102089; $ds = $lattice/sqrt(3); last SHIFT; }; ## Diamond 111 (lc($cut) eq 'diamond(111)') and do { my $lattice = 3.567; $ds = $lattice/sqrt(3); last SHIFT; }; ## YB66 $ds = 1; }; return sprintf("%.7f", $ds); }; ###################################################################### ## String interactions sub get_titles { my $self = shift; my $group = $self->{group}; $self->{titles} = []; my $i = 1; my $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); while ($str !~ /^\s*$/) { push @{$self->{titles}}, $str; ++$i; $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); }; }; sub put_titles { my $self = shift; my $group = $self->{group}; my $i = 1; my $longest = 1000; # 254? foreach (@{$self->{titles}}) { my $name = join("", "\$", $group, "_title_", sprintf("%2.2d",$i)); my $string = $_; $string .= ')' if ($string =~ m{\([^\)]*\z}); if (length($string) > $longest) { $string = substr($string, 0, $longest) }; Ifeffit::put_string($name, $string); ++$i; }; my $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); while ($str !~ /^\s*$/) { # clean up remaining strings from memory my $name = join("", "\$", $group, "_title_", sprintf("%2.2d",$i)); $self -> dispose("erase $name", 1); ## Ifeffit::put_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i)), ''); ++$i; ## $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); $str = Ifeffit::get_string($name); }; }; sub project_header { my $self = shift; my $workspace = $_[0] || ""; my $string = "# This file created at " . $self -> date_of_file . "\n"; my $iff_vers = (split(" ", Ifeffit::get_string("\$&build")))[0]; if ($is_windows) { ## http://aspn.activestate.com/ASPN/docs/ActivePerl/5.8/lib/Win32.html ## OS ID MAJOR MINOR ## Win32s 0 - - ## Windows 95 1 4 0 ## Windows 98 1 4 10 ## Windows Me 1 4 90 ## Windows NT 3.51 2 3 51 ## Windows NT 4 2 4 0 ## Windows 2000 2 5 0 ## Windows XP 2 5 1 ## Windows Server 2003 2 5 2 ## Windows Vista 2 6 0 my @os = eval "Win32::GetOSVersion()"; my $os = "Some Windows OS"; SWITCH: { $os = "Win32s", last SWITCH if ($os[4] == 0); $os = "Windows 95", last SWITCH if (($os[4] == 1) and ($os[1] == 4) and ($os[2] == 0)); $os = "Windows 98", last SWITCH if (($os[4] == 1) and ($os[1] == 4) and ($os[2] == 10)); $os = "Windows ME", last SWITCH if (($os[4] == 1) and ($os[1] == 4) and ($os[2] == 90)); $os = "Windows NT 3.51", last SWITCH if (($os[4] == 2) and ($os[1] == 3) and ($os[2] == 51)); $os = "Windows NT 4", last SWITCH if (($os[4] == 2) and ($os[1] == 4) and ($os[2] == 0)); $os = "Windows 2000", last SWITCH if (($os[4] == 2) and ($os[1] == 5) and ($os[2] == 0)); $os = "Windows XP", last SWITCH if (($os[4] == 2) and ($os[1] == 5) and ($os[2] == 1)); $os = "Windows Server 2003", last SWITCH if (($os[4] == 2) and ($os[1] == 5) and ($os[2] == 2)); $os = "Windows Vista", last SWITCH if (($os[4] == 2) and ($os[1] == 6) and ($os[2] == 0)); }; $string .= "# using $os, perl $], Tk $Tk::VERSION, and Ifeffit $iff_vers\n"; $string .= "# IFEFFIT_DIR is $ENV{IFEFFIT_DIR}\n"; } else { $string .= "# using $^O, perl $], Tk $Tk::VERSION, and Ifeffit $iff_vers\n"; }; $string .= "# Workspace: $workspace\n\n" if $workspace; return $string; }; sub date_of_file { my $self = shift; my $month = (qw/January February March April May June July August September October November December/)[(localtime)[4]]; my $year = 1900 + (localtime)[5]; return sprintf "%2.2u:%2.2u:%2.2u on %s %s, %s", reverse((localtime)[0..2]), (localtime)[3], $month, $year; # ^^^ this gives hour:min:sec }; ###################################################################### ## Tk-related commands ## first arg is 1 when this is called from the Help menu, 0 otherwise ## second arg is 1 if called after reading a file, 0 otherwise sub memory_check { my $self = shift; my ($top, $echocmd, $hash, $max_heap, $just_checking, $reading_file) = @_; &$echocmd("Cannot check memory with this version of Ifeffit"), return 0 if ($max_heap == -1); my $free = Ifeffit::get_scalar("\&heap_free"); my $frac_used = sprintf("%.2f%%", Ifeffit::get_scalar("\&heap_used")); my $used = $max_heap - $free; foreach my $k (keys %$hash) { delete $$hash{$k} unless (ref($$hash{$k}) =~ /Ifeffit/); }; my $ngr = keys %$hash; --$ngr; &$echocmd("You have not used any memory yet."), return 0 unless ($ngr>0); my $per = ($ngr) ? $used / $ngr : 0; my $more = ($ngr) ? int($free / $per) : 0; $per = int($per/1024); $free = int($free/1024); $used = int($used/1024); my $net = int($max_heap / 1024); my $report = "\n\nNumber of groups: $ngr Memory used per group: about $per kB Amount of memory space used: $frac_used Memory space free: $free kB Total memory space: $net kB Approximate number of groups available: $more "; if ($just_checking) { my $message = "Ifeffit's current memory usage:$report"; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $message, -title => 'Athena: memory check', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return 0; } elsif ($more < 2) { my $message = "Ifeffit is nearly out of memory space!!! Athena will not read more data until you delete some groups.\n\n$report"; my $dialog = $top -> Dialog(-bitmap => 'error', -text => $message, -title => 'Athena: Out of memory space', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return -1; } elsif (($more < 5) and $reading_file) { my $message = "You are running out of Ifeffit memory space!!! Reading this data group is probably ok, but you need to delete some groups before reading more data.\n\n$report"; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => $message, -title => 'Athena: memory space running low', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return 1; } elsif (($more < 10) and (not $reading_file)) { my $message = "You are running out of Ifeffit memory space!!! You should probably delete some groups to free up space before continuing with any operation.\n\n$report"; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => $message, -title => 'Athena: memory space running low', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return 1; }; return 1; }; ###################################################################### ## Deal with Macintosh EOL characters ## return values: 0: not mac 1: mac and fixed -1: mac and skipped sub fix_mac { my $self = shift; my ($file, $stash_dir, $skip, $top) = @_; open F, $file or die "could not open $file as data\n"; my @snarf = <F>; my $is_mac = (grep {/\r/} @snarf); close F; return 0 unless $is_mac; if ($skip eq 'skip') { my $message = "The file \"$file\" has Mac end-of-line characters and will be skipped."; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => $message, -title => 'Athena: Mac file', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); return -1; } elsif ($skip eq 'ask') { my $message = "The file \"$file\" has Mac end-of-line characters. Would you like to fix the end-of-line characters or skip this file?"; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => $message, -title => 'Athena: Mac file', -buttons => [qw/Fix Skip/], -default_button => 'Fix'); my $response = $dialog->Show(); return -1 if ($response eq 'Skip'); }; ## copy file to stash directory and fixy it up using the read ## technique found on perlmonks my ($nme, $pth, $suffix) = fileparse($file); my $stash = File::Spec->catfile($stash_dir, $nme); copy($file, $stash); my $temp = File::Spec->catfile($stash_dir, "unmacify"); my $CHUNK_SIZE = 4096; open F, $stash or die "could not open $file as data\n"; my $chunk; my @lines_and_endings; my $partial; while (read F, $chunk, $CHUNK_SIZE) { ## split the chunk into a list of parts, keping the line endings ## in an array my @parts = split /(\r\n?|\n)/, $chunk; if (defined $partial) { $parts[0] = $partial . $parts[0]; undef $partial; }; ## if the last part is not a line ending, then the line could ## potentially be continued in the following chunk if ($parts[-1] !~ /^\r\n?|\n$/) { $partial = pop @parts; }; push @lines_and_endings, @parts; }; push @lines_and_endings, $partial if defined $partial; close F; open T, ">".$temp or die "could not open $temp for writing\n"; foreach (grep {! /^\r\n?|\n$/} @lines_and_endings) { print T $_, $/; }; close T; unlink $stash; move($temp, $stash); return $stash; }; ###################################################################### ## Trapping and processing errors sub trap { my $self = shift; my ($program, $version, $type, $trapfile, $error, $workspace) = @_; my $file = $trapfile; my $i = 2; while (-e $trapfile) { $file = join("", $file, '~', $i, '~'); ++$i; }; my $header = $self->project_header($workspace) . "\n\n"; my $msg = &Carp::longmess . "\n\n"; print STDERR "\nThe following message was trapped by $program:\n\n"; print STDERR $msg; print STDERR "Please include this information along with your explanation when\nyou make a bug report.\n"; ##open FILE, ">>".$file; ## open FILE, ">".$file; ## print FILE "# $program $version\n"; ## print FILE $header; ## print FILE "The following message was trapped by $program on a "; ## print FILE ($type eq 'warn') ? "SIGWARN:\n\n" : "SIGDIE:\n\n"; ## print FILE $msg; ## print FILE "End of trap file.\n"; ## close FILE; my $message = ($type eq 'warn') ? "$program trapped a warning! Warning message dumped to screen." : "$program trapped an error! Error message dumped to screen."; &$error($message); }; ###################################################################### ## Dispatching commands ## This uses a binary mode to indicate what chores should be done. So ## $mode=1 sends the command to ifeffit. $mode=3 send the command to ## ifeffit AND stores it in the ifeffit buffer. Etc... ## THIS NEEDS BETTER ABSTRACTION!!! sub dispose { my $self = shift; my ($command, $mode) = @_; ##(substr($command, -1) eq "\n") or ($command .= "\n"); $mode ||= 1; if ($mode & 1) { my ($reprocessed, $eol) = (q{}, $/); foreach my $thisline (split(/\n/, $command)) { ## this next bit of insanity is an ifeffit optimization. it is ## considerably faster to have perl process multi-line commands ## into long (up to 2048 characters) individual commands than to ## use ifeffit and the swig wrapper. the point here is to ## recognize parens-bound commands and concatinate them onto a ## single line ## want to not waste time on this if the output mode is for feffit!! next if ($thisline =~ m{^\s*\#}); next if ($thisline =~ m{^\s*$}); $thisline =~ s{^\s+}{}; $thisline =~ s{\s+$}{}; $thisline =~ s{\s+=}{ =}; my $re = $command_regex; $eol = ($thisline =~ m{^(?:$re)\s*\(}) ? " " : $eol; $eol = $/ if ($thisline =~ m{\)$}); $reprocessed .= $thisline . $eol; }; foreach my $thisline (split(/\n/, $reprocessed)) { ifeffit($thisline); print $thisline,$/,$/ if ($mode & 32); }; }; foreach my $thisline (split(/\n/, $command)) { $thisline =~ s/\+ *-/-/g; # suppress "+-" in command strings math expressions $thisline .= "\n"; ((not defined $mode) or ($mode < 1)) and ($mode = 5); #($mode & 1) and do { # bit 1 is set, send to ifeffit # ifeffit($thisline); #}; ($mode & 2) and do { # bit 2 is set, store in ifeffit buffer push @::ifeffit_buffer, $thisline; # useful for bug reports }; ($mode & 4) and do { # bit 4 is set, write to ifeffit display my $tag = ($thisline =~ /^\s*\#/) ? 'comment' : 'command'; my $buffer = (ref($::notes{ifeffit}) =~ m{Frame}) ? $::notes{ifeffit}->Subwidget("rotext") : $::notes{ifeffit}; $buffer -> insert('end', $thisline, $tag); my ($lines, $response) = (Ifeffit::get_scalar('&echo_lines')||0, ""); if ($lines) { map {$response .= Ifeffit::get_echo()."\n"} (1 .. $lines); if ($response =~ /check these variables:(.*)/is) { @buffer = split(" ", $1); }; ($response) and $buffer -> insert('end', $response, 'response'); }; $buffer -> yviewMoveto(1); my $length = (split(/\./, $buffer -> index('end')))[0]; if ($length > 100000) { my $trim = $length-100000; $buffer -> delete('1.0', $trim.'.0'); }; }; ($mode & 8) and do { # bit 8 is set, store in macro buffer push @::macro_buffer, $thisline; }; ($mode & 16) and do { # bit 16 is set, print to STDOUT local $| = 1; print STDOUT $thisline; }; }; }; ## see http://perlmonks.org/?node_id=316086 sub reload { my ($PM) = @_ or return; $PM =~ s!::!/!g; $PM .= ".pm"; delete $INC{$PM}; no strict 'refs'; no warnings 'redefine'; my $warnings = \&warnings::import; local *warnings::import = sub { &{$warnings}; unimport warnings "redefine"; }; eval { require $PM }; }; 1; __END__ ���������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/ParseFeff.pm�����������������������������������������������������������0000644�0001750�0001750�00000027104�10532642555�017174� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::ParseFeff; # -*- cperl -*- ###################################################################### ## Ifeffit::ParseFeff: Class methods for parsing Feff6L's runtime ## messages ## ## Artemis is copyright (c) 2001-2006 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars.uchicago.edu/~newville/ifeffit/ ## ## Feff6L is Copyright (c) [2002] University of Washington ## http://feff.phys.washington.edu/feff/ ## ## The latest version of Artemis can always be found at ## http://feff.phys.washington.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of Argonne National Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### use strict; use vars qw($VERSION $nchecks @ISA @EXPORT @EXPORT_OK); require Exporter; @ISA = qw(Exporter AutoLoader); # Items to export into callers namespace by default. Note: do not export # names by default without a very good reason. Use EXPORT_OK instead. # Do not simply export all your public functions/methods/constants. @EXPORT_OK = qw(); ## attempt to recognize the problem with feff by recognizing some ## phrase in its run time messages, return an index indicating the ## problem $nchecks = 12; # this must equal the number of checks in recognize sub recognize { shift; my $text = $_[0]; return 1 if ($text =~ /No atoms or overlap cards/); return 2 if ($text =~ /at PATHSD:\s+no input/); return 3 if ($text =~ /not recognized as an internal/); return 5 if ($text =~ /Too many atoms in ATOMS list/); return 6 if ($text =~ /NO ATOMS CLOSE ENOUGH TO OVERLAP/); return 7 if ($text =~ /No absorbing atom \(ipot=0\) defined/); return 7 if ($text =~ /More than one absorbing atom \(ipot=0\)/); return 8 if ($text =~ /Unique potential\s+\d+\s+not allowed/); return 8 if ($text =~ /Unique potential index\s+\d+\s+out of range./); return 8 if ($text =~ /Unique potentials must be between\s+\d+\s+and\s+\d+/); return 9 if ($text =~ /TWO ATOMS VERY CLOSE TOGETHER/); return 10 if ($text =~ /Error reading input, bad line follows/); return 11 if ($text =~ /Internal path finder limit exceeded/); return 12 if (0); # feff7, iprint4<>3 return 0; }; ## return a lengthy diagnostic message based on the index returned by ## the recognized method. mmmm.... closure-licious sub describe { shift; my $err = $_[0]; my $exists = 0; map {++$exists if ($err == $_)} (1 .. $nchecks); return "" unless $exists; return eval '&error_' . $err ; }; ## this error happens when the potentials list contains atoms not ## represented in the atoms list sub error_1 { return <<EOH1 This error may be due to the Atoms list in the the Feff input file being too short to contain an example of each unique potential. Another possibility is that there are gaps in the Potentials list. Every potential index defined in the Potentials list must be used in the Atoms list, and you may not skip Potential indeces. Possible solutions include increasing the Rmax on the Atoms page and re-running both Atoms and Feff, or editing the Potentials and Atoms lists such that the indeces are sequential. EOH1 ; }; ## this error happens when Rmax is shorter than the nearest neighbor sub error_2 { return <<EOH2 This error is probably due to Rmax being too small in the feff.inp file. Rmax should at least be larger than the distance to the nearest atom. Try increasing the Rmax on the feff.inp page and re-running Feff. EOH2 ; }; ## this error happens when the feff->feff_executable variable is set ## incorrectly on windows sub error_3 { return <<EOH3 This error is probably due to having Artemis configured incorrectly and so it does not know how to run Feff on your computer. Try clicking on the Settings menu, then selecting "Edit preferences". On the Preferences page, click on the little plus sign next to the "Feff" category then select "feff_executable" in the list. Then edit the value of this variable to be the name of the Feff executable on your computer. Finally, press the "Save changes" button at the bottom of the page. If you are using the version of Feff6 that comes with the Ifeffit package, the correct value for this variable is "feff6l" (that's the letter l, and not the number 1). If you are using some other version of Feff, you should enter the fully resolved (i.e. C:/path/to/feff.exe) filename as the value for this parameter. EOH3 ; }; ## this error happens when the feff->feff_executable variable is set ## incorrectly on unix-ish systems sub error_4 { return <<EOH4 This error is probably due to having Artemis configured incorrectly and so it does not know how to run Feff on your computer. Try clicking on the Settings menu, then selecting "Edit preferences". On the Preferences page, click on the little plus sign next to the "Feff" category then select "feff_executable" in the list. Then edit the value of this variable to be the name of the Feff executable on your computer. Finally, press the "Save changes" button at the bottom of the page. If you are using the version of Feff6 that comes with the Ifeffit package, the correct value for this variable is "feff6". If you are using some other version of Feff, you will enter the fully resolved (i.e. /path/to/feff) filename as the value for this parameter if that version of Feff is not in the path. EOH4 ; }; ## this happens when the atoms list is too long for the way Feff is ## compiled sub error_5 { return <<EOH5 This error is probably due to having a list of atoms in your feff.inp file that is longer than the compiled-in length allowed for the atoms list in your version of Feff. (The limit in the version of Feff6 that comes with Ifeffit is 500.) There are two possible resolutions to this problem. (1) Reduce the Rmax parameter in Atoms and run Atoms again. (2) Manually edit the atoms list in the feff.inp file to have fewer than 500 atoms and run Feff again. EOH5 ; }; ## this happens when the atoms are too far apart for overlapping to ## work properly sub error_6 { return <<EOH6 This error is due to Feff finding atoms which are too far from other atoms, resulting in a failure of the algorithm that constructs the muffin-tin potential surface. Common causes of this include lattice parameters in Atoms which are too large and neglecting some items from the atoms list in Atoms. Often the neglected atom is hydrogen, which is very hard to see in EXAFS analysis, but which can be quite important when running Feff. To resolve this problem, verify that your cyrstal parameters are valid, then rerun Atoms. EOH6 ; }; sub error_7 { return <<EOH7 This error indicates that you have failed to set an absorbing atom by not setting one and only one site in the Atoms list to have potential index 0. It is an error in Feff to set no sites to be potential index 0. It is also an error to set 2 or more sites to be potential index 0. To resolve this problem, choose one site in the Atoms list to be the absorber and set the number in the fourth column to be 0. EOH7 ; }; sub error_8 { return <<EOH8 This error indicates that you have attempted to set more than 7 unique potentials. 7 is Feff's hard-wired limit on the number of potentials. There are several situations that might lead to this problem. If your material has more than 7 atomic species, you might consider removing the hydrogen atoms or combining similar atoms (such as O and N) into a single atom type. If you are using an Atoms template file which uses site tags to set the unique potentials, then you should combine atomic species (for example all oxygen sites) into a single tag. EOH8 ; }; sub error_9 { return <<EOH9 This warning indicates a problem in the Atoms list. For some reason you have atoms that are separated by than 0.93 Angstroms (or 1.75 Rydberg). This may be due to the presence of hydrogen atoms in your feff.inp file, in which case this is an innocuous warning and may be ignored. However, this may indicate a problem constructing the Atoms list. The most common cause of this problem is a mistake in the crystallographic data used on the Atoms page. You may have incorrect values for lattice constants or angles or incorrect values for site coordinates. You may need a shift vector to move the lattice into its standard setting. Please be aware that Atoms works with 5 digits of precision. Thus, if you have a site with a coordinate of 1/3, you should use either "1/3" or "0.33333" on the Atoms page. Using insufficient precision, say "0.333" is a common cause of this error message. Artemis has continued on the possibility that the warning is caused by hydrogen atoms, but be warned that the feff.inp may require your attention. EOH9 ; }; sub error_10 { return <<EOH10 This error indicates that Feff found a line in the input file that it could not understand. Remove or fix the line indicated and run Feff again. EOH10 ; }; sub error_11 { return <<EOH11 Feff's path finder warned of reaching a memory limitation which caused it not to compute the complete list of paths for your cluster. There are two ways to avoid this problem when running Feff. One is to decrease the size of the RMAX parameter in the Feff input data. The other is to have the Feff calculation not consider high order multiple scattering paths. Putting "NLEG 4" in the Feff input data will limit Feff to compute only up to four-legged (triple scattering) paths. EOH11 ; }; sub error_12 { return <<EOH12 You just ran Feff but Artemis cannot find the feffNNNN.dat files. You seem to be using Feff7. This is probably because the fourth argument to Feff's PRINT keyword is not set to 3, like so: PRINT 1 0 0 3 Fix this, then rerun Feff. EOH12 ; }; 1; __END__ ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Ifeffit/Files.pm���������������������������������������������������������������0000644�0001750�0001750�00000035536�10423026235�016373� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Ifeffit::Files; # -*- cperl -*- ###################################################################### ## Ifeffit::Files: Object oriented tools for performing file checks ## ## Athena is copyright (c) 2001-2006 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://feff.phys.washington.edu/~ravel/software/exafs ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ## This file contains all the various checks of imported data files ## that Athena and Artemis need to do in order to properly read data ## from a wide variety of sources. These things are segregated to ## the file for organizational purposes. use strict; use vars qw($VERSION $cvs_info $module_version @ISA @EXPORT @EXPORT_OK @buffer); use constant EPSI => 0.00001; use File::Basename; use File::Copy; use Ifeffit; use Xray::Xtal; use Archive::Zip qw( :ERROR_CODES :CONSTANTS ); use Compress::Zlib; require Exporter; @ISA = qw(Exporter AutoLoader Ifeffit); @EXPORT_OK = qw(); use vars qw($elem_regex); $elem_regex = '([bcfhiknopsuvwy]|a[cglmrstu]|b[aehikr]|c[adeflmorsu]|dy|e[rsu]|f[emr]|g[ade]|h[aefgos]|i[nr]|kr|l[airu]|m[dgnot]|n[abdeiop]|os|p[abdmortu]|r[abefhnu]|s[bcegimnr]|t[abcehilm]|xe|yb|z[nr])'; my $num_regex = '-?(\d+\.?\d*|\.\d+)'; ## this should be called immediately after a disposal of ## "read_data". It checks the $column_label ifeffit global variable, ## which ifeffit sets to "--undefined--" when it is thinks that it was ## given a file that was not actually data. sub is_datafile { shift; my $col_string = Ifeffit::get_string('$column_label'); return (not ($col_string =~ /^(--undefined--|\s*)$/)); }; ## ================================================================= ## Recognize a record file ## check the first line of a file to verify that it is a record sub is_record { shift; my $file = $_[0]; my $verbose = $_[1]; my $gz = gzopen($file, "rb") or die "could not open $file as a record\n"; my $first; $gz->gzreadline($first); $gz->gzclose(); my $is_proj = ($first =~ /Athena (record|project) file/) ? $1 : 0; if ($verbose) { my $passfail = ($is_proj) ? 'athena ' : 'not athena'; printf "%s\n\t%s is_project=%s\n", $a, $passfail, $is_proj; }; return $is_proj; }; sub is_athena { is_record(@_) }; ## an artemis project file is a valid zip file with a file called ## HORAE in it. sub is_artemis { shift; my $file = $_[0]; my $verbose = $_[1]; Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); my $is_zipstyle = ($zip->read($file) == AZ_OK); my $horae = ($is_zipstyle) ? $zip->membersMatching( '^HORAE$' ) : 0; undef $zip; Archive::Zip::setErrorHandler( undef ); if ($verbose) { my $passfail = ($is_zipstyle and $horae) ? 'artemis ': 'not artemis'; printf "\t%s is_zipfile=%s horae=%s\n", $passfail, $is_zipstyle, $horae; }; return ($is_zipstyle, $horae); }; sub is_zip_error_handler { 1; }; ## an atoms.inp file is identified by having a valid space group ## symbol and by having an atoms list with at least one valid line of ## atoms sub is_atoms { shift; my $a = $_[0]; my $verbose = $_[1]; open A, $a or die "could not open $a: $!"; my ($space_test, $atoms_test, $toss) = (0,0,0); my $switch = 0; A: while (<A>) { next if /^\s*$/; # skip blanks next if /^\s*[!\#%*]/; # skip comment lines $switch = 1, next if (/^\s*ato/); if ($switch) { my @line = split(" ", $_); ($atoms_test=1), last A if ( (lc($line[0]) =~ /^$elem_regex$/) and ($line[1] =~ /^$num_regex$/) and ($line[2] =~ /^$num_regex$/) and ($line[3] =~ /^$num_regex$/)); } else { my @line = split(" ", $_); LINE: foreach my $word (@line) { last LINE if (lc($word) eq 'title'); if (lc($word) =~ /space/) { my $lline = lc($_); my $space = substr($_, index($lline,"space")+6); $space =~ s/^[\s=,]+//; $space = substr($space, 0, 10); # next 10 characters $space =~ s/[!\#%*].*$//; # trim off comments ($space_test, $toss) = Xray::Xtal::Cell::canonicalize_symbol($space); }; }; }; }; close A; if ($verbose) { my $passfail = ($atoms_test && $space_test) ? 'atoms ': 'not atoms'; printf "\t%s atoms_test=%d space_test=%s\n", $passfail, $atoms_test, $space_test; }; return ($space_test && $atoms_test) ? 1 : 0; }; ## an atoms.inp file is identified by having a valid space group ## symbol and by having an atoms list with at least one valid line of ## atoms sub is_cif { shift; my $a = $_[0]; return 1 if (basename($a) =~ /cif$/i); return 0; }; ## a feff.inp file is identified by having a potentials list and at ## least two valid potentials line, the absorber and one other. sub is_feff { shift; my $a = $_[0]; my $verbose = $_[1]; open A, $a or die "could not open $a: $!"; my $switch = 0; my ($abs_test, $scat_test) = (0,0); A: while (<A>) { chomp; next if /^\s*$/; # skip blanks next if /^\s*[!\#%*]/; # skip comment lines $switch = 1, next if (/^\s*pot/i); if ($switch) { last A if (/^\s*[a-zA-Z]/); my @line = split(" ", $_); ($abs_test=$_), next A if (($line[0] =~ /^0$/) and ($line[1] =~ /^\d+$/) and (lc($line[2]) =~ /^$elem_regex$/)); ($scat_test=$_), next A if (($line[0] =~ /^\d+$/) and ($line[1] =~ /^\d+$/) and (lc($line[2]) =~ /^$elem_regex$/)); }; } close A; if ($verbose) { my $passfail = ($abs_test && $scat_test) ? 'feff ': 'not feff'; printf "\t%s abs_test =%s\n\t scat_test=%s\n", $passfail, $abs_test, $scat_test; }; return ($abs_test && $scat_test) ? 1 : 0; }; ## a data file is data if ifeffit recognizes it as such and returns a ## column_label string sub is_data { shift; my $a = $_[0]; my $verbose = $_[1]; ifeffit("read_data(file=$a, group=a)\n"); my $col_string = Ifeffit::get_string('$column_label'); if ($verbose) { my $passfail = ($col_string =~ /^(\s*|--undefined--)$/) ? 'not data' : 'data ' ; printf "\t%s col_string=%s\n", $passfail, $col_string; }; return ($col_string =~ /^(\s*|--undefined--)$/) ? 1 : 0; }; sub is_feffnnnn { return 1; }; ## this returns 0 is it is a two column file, -1 if it is tagged by ## athena as a multicolumn file, or the number of columns that ifeffit ## reports sub is_multicolumn { shift; my $file = $_[0]; open F, $file or die "could not open $file as a record\n"; my $first = <F>; close F; ## look for the tag from Athena 0.8.025 and later return -1 if ($first =~ /Athena multicolumn data file/); return 0 if ($first =~ /Athena data file/); ## else rely on Ifeffit to recognize the situation ifeffit("read_data(file=\"$file\", group=t___oss)\n"); my $ncol = Ifeffit::get_scalar('&n_arrays_read'); ifeffit("erase \@group t___oss\n"); return ($ncol==2) ? 0 : $ncol; }; ## ================================================================= ## Recognize xanes data (i.e. data of limited energy extent) sub is_xanes { shift; my ($data, $cutoff) = @_; ## open the data with ifeffit ifeffit("read_data(file=\"$data\", group=t___oss)\n"); my $suff = (split(" ", Ifeffit::get_string('$column_label')))[0]; ifeffit("em___in = floor(t___oss.$suff)\n"); ifeffit("em___ax = ceil(t___oss.$suff)\n"); my ($emin, $emax) = (Ifeffit::get_scalar('em___in'), Ifeffit::get_scalar('em___ax')); ifeffit("erase \@group t___oss\n"); my $span = ($emax-$emin); ($span *= 1000) if ($span < 2); # keV, presumably return 1 if ( $span < $cutoff ); return 0; }; ## ================================================================= ## Recognize feff's xmu.dat file sub is_xmudat { shift; my ($file, $top) = @_; open F, $file or die "could not open $file as data (is_xmudat)\n"; my $first = <F>; close F, return 0 unless ($first =~ /Feff/); my $mu = 0; while (<F>) { #(/Mu=([- ]?\d*\.\d+E\+\d+)/) and ($mu = sprintf("%.4f",$1)); ($mu = (split(/[ =]+/, $_))[2]) if $_ =~ /Mu=/; last if not (/^\s*\#/); }; my @line = split(" ", $_); close F; return 0 unless ($#line == 5); # xmu.dat is a 6-column file return $mu if $mu; my $dialog = $top->Dialog(-text => "$file appears to be an xmu.dat file from Feff. Is that correct?", -bitmap => 'question', -title => 'Is this an xmu.dat file?', -default_button=> 'Yes', -buttons => [qw/Yes No Cancel/]); my $answer = $dialog->Show(); ## need to do the right thing for cancel return ($answer eq 'Yes') ? 0.01 : 0 ; }; ## ================================================================= ## Recognize data that is a function of pixel position sub is_pixel { shift; my $data = shift; open DATA, $data or die "could not open $data as data (is_pixel)\n"; my $i = 0; my $first; my $is_pixel = 1; DATA: while (<DATA>) { chomp; next if (/^\s*$/); #next if (/^\s*[^0-9\-]/); my @line = split(" ", $_); foreach my $c (@line) { next DATA unless ($c =~ /-?(\d+\.?\d*|\.\d+)/); }; my $pixel = $line[0]; close DATA, return 0 unless ($pixel =~ /^\d+$/); ($first = $pixel) unless defined $first; $is_pixel &&= ($pixel == $i+$first); ##print join(" ", '$i $first $pixel $is_pixel', ## $i, $first, $pixel, $is_pixel), $/; ++$i; close DATA, return 0 unless $is_pixel; close DATA, return 1 if ($i == 100); }; close DATA; return 1; }; ## ================================================================= ## Recognize and handle files from NSLS beamline X10C ## sub is_x10c { ## shift; ## my $data = shift; ## open D, $data or die "could not open $data as data (is_x10c)\n"; ## my $first = <D>; ## close D, return 0 unless (uc($first) =~ /^EXAFS/); ## my $lines = 0; ## while (<D>) { ## close D, return 1 if (uc($first) =~ /^\s+DATA START/); ## ++$lines; ## #close D, return 0 if ($lines > 40); ## }; ## close D; ## }; ## ## ## ## deal with files from X10C by streaming the file, fixing the ## ## problems, and putting the fixed up file in the stash directory. ## sub fix_x10c { ## shift; ## my ($data, $stash_dir) = @_; ## my ($nme, $pth, $suffix) = fileparse($data); ## my $new = File::Spec->catfile($stash_dir, $nme); ## ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); ## open D, $data or die "could not open $data as data (fix_x10c)\n"; ## open N, ">".$new or die "could not write to $new (fix_x10c)\n"; ## my $header = 1; ## my $null = chr(0).'+'; ## while (<D>) { ## $_ =~ s/$null//g; # clean up nulls ## print N "# " . $_ if $header; # comment headers ## ($header = 0), next if (uc($_) =~ /^\s+DATA START/); ## next if ($header); ## $_ =~ s/([eE][-+]\d{1,2})-/$1 -/g; # clean up 5th column ## print N $_; ## }; ## close N; ## close D; ## return $new; ## } ## ================================================================= ## Check for monotonically increasing data in energy ## return 0 if these data are monotonically increasing in energy and ## return the number of points found out of order if not (yeah, yeah, ## the logic is backwards -- deal!). also return the list of points ## that aren't monotonic. $evkev says what kind of data these are -- ## encoder and lambda data need to be monotonic *decreasing* in those ## values so that they will be increasing in energy when converted sub monotonic_data { shift; my ($group, $xaxis, $evkev) = @_; my @x = Ifeffit::get_array($xaxis); my @points; my $ok = 0; my $prev = $x[0]; if ($evkev =~ /enc|lambda/) { foreach (1 .. $#x) { if ($x[$_] >= $prev) {++$ok; push @points, $_+1} $prev = $x[$_]; }; } else { foreach (1 .. $#x) { if ($x[$_] <= $prev) {++$ok; push @points, $_+1} $prev = $x[$_]; }; }; return $ok, @points; }; ## ================================================================= ## Check to see if k-grid of input chi(k) data is uniform ## check to see that input chi(k) data is on a rigorously uniform ## k-grid. also check that the first point is either 0 or 0.05. ## return 0 if this data fails either test. sub uniform_k_grid { shift; my $group = $_[0]; my @x = Ifeffit::get_array("$group.k"); return 0 unless ((abs($x[0]) < EPSI) or ($x[0]-0.05 < EPSI)); my $ok = 1; my $prev = sprintf "%.3f", $x[1] - $x[0]; foreach (2 .. $#x) { my $this = sprintf "%.3f", $x[$_] - $x[$_-1]; $ok = ($this eq $prev) ? 1 : 0; $prev = $this; }; return $ok; }; ## ================================================================= ## Recognize and handle backwards data ## check to see if the x-axis array is in descending order. If it is, ## then reverse all of this groups arrays before actually doing ## anything with them. Ifeffit needs its data in strictly ascending ## order. This should be called after a disposal of "read_data" and ## before anything is done with the columns sub backwards_data { shift; my ($group, $xaxis) = @_; my $col_string = Ifeffit::get_string('$column_label'); my @cols = split(" ", $col_string); my @x = Ifeffit::get_array($xaxis); #print join(" ", @x[0..5]), $/; my $is_backwards = (($x[0] > $x[1]) and ($x[1] > $x[2]) and ($x[2] > $x[3]) and ($x[3] > $x[4]) and ($x[4] > $x[5])); return 0 unless $is_backwards; #print "it's backwards!\n"; foreach (@cols) { @x = Ifeffit::get_array("$group.$_"); @x = reverse @x; Ifeffit::put_array("$group.$_", \@x); }; return 1; } 1; __END__ ������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Tk/����������������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�014011� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Tk/KeyEntry.pm�����������������������������������������������������������������0000644�0001750�0001750�00000002362�10103452650�016073� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ =head1 NAME Tk::KeyEntry - perl/Tk Entry widget for entering single characters =for pm Tk/KeyEntry.pm =for category Derived Widgets =head1 SYNOPSIS use Tk::KeyEntry; ... $ppe = $mw->KeyEntry(?options,...?); =head1 DESCRIPTION This "I<IS A>" entry widget with all bindings identical to the normal entry widget. However, it only allows the entered string to be one character long. Each keystroke replaces the contents of the widget with the new key stroke. Only the first character of a clipboard selection is inserted. =head1 KEYS widget, entry =head1 SEE ALSO L<Tk::Entry> =cut package Tk::KeyEntry; use Tk::Entry; use base qw(Tk::Entry); Construct Tk::Widget 'KeyEntry'; sub Insert { my $w = shift; my $s = shift; return unless (defined $s && $s ne ''); $w -> delete(0, 'end'); $w->insert('insert',$s); $w->SeeInsert }; sub InsertSelection { my $w = shift; eval {local $SIG{__DIE__}; $w -> delete(0, 'end'); $w->Insert(substr($w->SelectionGet,0,1)) } }; sub ButtonRelease_2 { my $w = shift; my $Ev = $w->XEvent; if (!$Tk::mouseMoved) { eval {local $SIG{__DIE__}; $w -> delete(0, 'end'); $w->insert('insert',substr($w->SelectionGet,0,1)); $w->SeeInsert; } } } 1; ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Tk/RetEntry.pm�����������������������������������������������������������������0000644�0001750�0001750�00000002515�10232016721�016073� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ =head1 NAME Tk::RetEntry - Entry widget with a binding to return and enter =for pm Tk/RetEntry.pm =for category Derived Widgets =head1 SYNOPSIS use Tk::RetEntry; ... $ppe = $mw->KeyEntry(?options,...?); =head1 DESCRIPTION This "I<IS A>" entry widget with all bindings identical to the normal entry widget. This takes one additional argument, C<-command>, which is a reference to a callback to be bound to the return and enter keys. =head1 KEYS widget, entry =head1 SEE ALSO L<Tk::Entry> =cut package Tk::RetEntry; use Tk (); use Tk::Entry; use Tk::Derived; @ISA = qw(Tk::Derived Tk::Entry); use strict; Construct Tk::Widget 'RetEntry'; sub Populate { my ($self, $args) = @_; $self->ConfigSpecs('-command' => ['CALLBACK' => undef, undef, 1], # -foreground is special. Has to be specified otherwise Tk sets it to PASSIVE ## see http://groups-beta.google.com/group/comp.lang.perl.tk/browse_thread/thread/64abac3d77c581a/e236ed8d1584bb5f?q=perl+tk+entry+foreground&rnum=6#e236ed8d1584bb5f '-foreground' => ['SELF' => "foreground", "Foreground", Tk::BLACK ], '-selectforeground' => ['SELF' => "foreground", "Foreground", Tk::BLACK ], ); my $command = $args->{-command}; $self->bind("<KeyPress-Return>" => $command); $self->bind("<KeyPress-KP_Enter>" => $command); $self; }; 1; �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Tk/PathparamEntry.pm�����������������������������������������������������������0000644�0001750�0001750�00000002305�10103452650�017255� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ =head1 NAME Tk::PathparamEntry - perl/Tk Entry widget with redefined word boundaries =for pm Tk/PathparamEntry.pm =for category Derived Widgets =head1 SYNOPSIS use Tk::PathparamEntry; ... $ppe = $mw->PathparamEntry(?options,...?); =head1 DESCRIPTION This "I<IS A>" entry widget with all bindings identical to the normal entry widget, except that word boundaries have been redefined to be appropriate to those of an Ifeffit math expression, i.e. whitespace plus parens, commas, and binary math operators. =head1 KEYS widget, entry =head1 SEE ALSO L<Tk::Entry> =cut package Tk::PathparamEntry; use Tk::Entry; use base qw(Tk::Entry); Construct Tk::Widget 'PathparamEntry'; sub wordstart {my ($w,$pos) = @_; my $string = $w->get; $pos = $w->index('insert')-1 unless(defined $pos); $string = substr($string,0,$pos); $string =~ s/[^- \t\n\r\f(),^+*\/]*$//; length $string; } sub wordend {my ($w,$pos) = @_; my $string = $w->get; my $anc = length $string; $pos = $w->index('insert') unless(defined $pos); $string = substr($string,$pos); $string =~ s/^(?:((?=[- \t\n\r\f(),^+*\/])[- \t\n\r\f(),+*\/]*|(?=[^- \t\n\r\f(),^+*\/])[^- \t\n\r\f(),^+*\/]*))//x; $anc - length($string); } 1; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Tk/bindDump.pm.save������������������������������������������������������������0000644�0001750�0001750�00000006513�10750170017�017024� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������$Tk::bindDump::VERSION = '1.0'; package Tk::bindDump; use Exporter; use base qw/Exporter/; @EXPORT = qw/bindDump/; use strict; sub bindDump { # Dump lots of good binding information. This pretty-print subroutine # is, essentially, the following code in disguise: # # print "Binding information for $w\n"; # foreach my $tag ($w->bindtags) { # printf "\n Binding tag '$tag' has these bindings:\n"; # foreach my $binding ($w->bind($tag)) { # printf " $binding\n"; # } # } my ($w) = @_; my (@bindtags) = $w->bindtags; my $digits = length( scalar @bindtags ); my ($spc1, $spc2) = ($digits + 33, $digits + 35); my $format1 = "%${digits}d."; my $format2 = ' ' x ($digits + 2); my $n = 0; print "\n## Binding information for '", $w->PathName, "', $w ##\n"; foreach my $tag (@bindtags) { my (@bindings) = $w->bind($tag); $n++; # count this bindtag if ($#bindings == -1) { printf "\n$format1 Binding tag '$tag' has no bindings.\n", $n; } else { printf "\n$format1 Binding tag '$tag' has these bindings:\n", $n; foreach my $binding ( @bindings ) { my $callback = $w->bind($tag, $binding); printf "$format2%27s : %-40s\n", $binding, $callback; if ($callback =~ /SCALAR/) { if (ref $$callback) { printf "%s %s\n", ' ' x $spc1, $$callback; } else { printf "%s '%s'\n", ' ' x $spc1, $$callback; } } elsif ($callback =~ /ARRAY/) { if (ref $callback->[0]) { printf "%s %s\n", ' ' x $spc1, $callback->[0], "\n"; } else { printf "%s '%s'\n", ' ' x $spc1, $callback->[0], "\n"; } foreach my $arg (@$callback[1 .. $#{@$callback}]) { if (ref $arg) { printf "%s %-40s", ' ' x $spc2, $arg; } else { printf "%s '%s'", ' ' x $spc2, $arg; } if (ref $arg eq 'Tk::Ev') { if ($arg =~ /SCALAR/) { print ": '$$arg'"; } else { print ": '", join("' '", @$arg), "'"; } } print "\n"; } # forend callback arguments } # ifend callback } # forend all bindings for one tag } # ifend have bindings } # forend all tags print "\n"; } # end bindDump 1; __END__ =head1 NAME Tk::bindDump - dump detailed binding information for a widget. =head1 SYNOPSIS use Tk::bindDump; $splash->bindDump; =head1 DESCRIPTION This subroutine prints a widget's bindtags. For each binding tag it prints all the bindings, comprised of the event descriptor and the callback. Callback arguments are printed, and Tk::Ev objects are expanded. =head1 COPYRIGHT Copyright (C) 2000 - 2001 Stephen O. Lidie. All rights reserved. This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself. =cut �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/lib/Tk/TextUndoQuiet.pm������������������������������������������������������������0000644�0001750�0001750�00000002727�10131055633�017111� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ =head1 NAME Tk::TextUndoQuiet - TextUndo widget sans progress popup in the Save method =for pm Tk/TextUndoQuiet.pm =for category Derived Widgets =head1 SYNOPSIS use Tk::TextUndoQuiet; ... $tuq = $mw->TextUndoQuiet(?options,...?); =head1 DESCRIPTION This "I<IS A>" widget with everything identical to the normal TextUndo widget, except that the progress popup is disabled when saving a file. =head1 KEYS widget, text, undo =head1 SEE ALSO L<Tk::TextUndo> =cut package Tk::TextUndoQuiet; use Tk::TextUndo; use base qw(Tk::TextUndo); Construct Tk::Widget 'TextUndoQuiet'; sub Save { my ($w,$filename) = @_; $filename = $w->FileName unless defined $filename; return $w->FileSaveAsPopup unless defined $filename; local *FILE; if (open(FILE,">$filename")) { my $status; my $count=0; my $index = '1.0'; my $progress; my ($lines) = $w->index('end') =~ /^(\d+)\./; while ($w->compare($index,'<','end')) { # my $end = $w->index("$index + 1024 chars"); my $end = $w->index("$index lineend +1c"); print FILE $w->get($index,$end); $index = $end; ## if (($count++%1000) == 0) ## { ## $progress = $w->TextUndoFileProgress (Saving => $filename,$count,$count,$ ## lines); ## } } ## $progress->withdraw if defined $progress; if (close(FILE)) { $w->ResetUndo; $w->FileName($filename); return 1; } } else { $w->BackTrace("Cannot open $filename:$!"); } return 0; } 1; �����������������������������������������horae-071~svn536/MANIFEST���������������������������������������������������������������������������0000644�0001750�0001750�00000027133�11325417643�014005� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������0CPAN/STAR-Parser-0.59/bin/check.pl 0CPAN/STAR-Parser-0.59/bin/create.pl 0CPAN/STAR-Parser-0.59/bin/dependent.pl 0CPAN/STAR-Parser-0.59/bin/filter.pl 0CPAN/STAR-Parser-0.59/bin/filterDict.pl 0CPAN/STAR-Parser-0.59/bin/keys.pl 0CPAN/STAR-Parser-0.59/bin/mandatory.pl 0CPAN/STAR-Parser-0.59/bin/parentChild.pl 0CPAN/STAR-Parser-0.59/bin/parse.pl 0CPAN/STAR-Parser-0.59/bin/parseMulti.pl 0CPAN/STAR-Parser-0.59/bin/query.pl 0CPAN/STAR-Parser-0.59/bin/write.pl 0CPAN/STAR-Parser-0.59/CHANGES 0CPAN/STAR-Parser-0.59/COPYRIGHT 0CPAN/STAR-Parser-0.59/lib/STAR/Checker.pm 0CPAN/STAR-Parser-0.59/lib/STAR/DataBlock.pm 0CPAN/STAR-Parser-0.59/lib/STAR/Dictionary.pm 0CPAN/STAR-Parser-0.59/lib/STAR/Filter.pm 0CPAN/STAR-Parser-0.59/lib/STAR/Parser.pm 0CPAN/STAR-Parser-0.59/lib/STAR/Writer.pm 0CPAN/STAR-Parser-0.59/Makefile.PL 0CPAN/STAR-Parser-0.59/MANIFEST 0CPAN/STAR-Parser-0.59/README 0CPAN/STAR-Parser-0.59/t/checker.t 0CPAN/STAR-Parser-0.59/t/dataBlock.t 0CPAN/STAR-Parser-0.59/t/dictionary.t 0CPAN/STAR-Parser-0.59/t/filter.t 0CPAN/STAR-Parser-0.59/t/parser.t 0CPAN/STAR-Parser-0.59/t/writer.t 0INSTALL 0INSTALL_not_root artemis_parts/athena.pl artemis_parts/atoms2.pl artemis_parts/CHANGES artemis_parts/CHANGES.old.1 artemis_parts/CHANGES.old.2 artemis_parts/CHANGES.old.3 artemis_parts/CHANGES.old.4 artemis_parts/data.pl artemis_parts/feff.pl artemis_parts/feffit.pl artemis_parts/file.pl artemis_parts/firstshell.pl artemis_parts/fit.pl artemis_parts/gds2.pl artemis_parts/head.pl artemis_parts/histo.pl artemis_parts/log.pl artemis_parts/logview.pl artemis_parts/macro.pl artemis_parts/main_window.pl artemis_parts/misc.pl artemis_parts/mru.pl artemis_parts/palettes.pl artemis_parts/path.pl artemis_parts/plot.pl artemis_parts/prefs.pl artemis_parts/project.pl artemis_parts/record.pl artemis_parts/top.pl artemis_parts/zip.pl athena_parts/align.pl athena_parts/calibrate.pl athena_parts/CHANGES athena_parts/CHANGES.1 athena_parts/convolve.pl athena_parts/deglitch.pl athena_parts/demo.pl athena_parts/diff.pl athena_parts/draw_properties.pl athena_parts/file.pl athena_parts/group_ops.pl athena_parts/head.pl athena_parts/keys.pl athena_parts/lcf.pl athena_parts/lograt.pl athena_parts/macro.pl athena_parts/main_window.pl athena_parts/mee.pl athena_parts/misc.pl athena_parts/mru.pl athena_parts/palettes.pl athena_parts/peakfit.pl athena_parts/pixel.pl athena_parts/plot.pl athena_parts/plotstyles.pl athena_parts/prefs.pl athena_parts/project.pl athena_parts/rebin.pl athena_parts/registry.pl athena_parts/report.pl athena_parts/sa_fluo.pl athena_parts/series.pl athena_parts/set_properties.pl athena_parts/setup.pl athena_parts/smooth.pl athena_parts/teach_ft.pl athena_parts/top.pl athena_parts/truncate.pl bin/atoms bin/ifeffit_shell.pl bin/lsprj bin/rdaj Build.PL Bundle/HoraeBundle.pm CHANGES CPAN/MyConfig.pm examples/artemis/AgBrCl/ab5c5.020.xmu examples/artemis/AgBrCl/ab5c5.021.xmu examples/artemis/AgBrCl/ab5c5.050.xmu examples/artemis/AgBrCl/ab5c5.051.xmu examples/artemis/AgBrCl/ab5c5.080.xmu examples/artemis/AgBrCl/ab5c5.081.xmu examples/artemis/AgBrCl/AgBr.inp examples/artemis/AgBrCl/README examples/artemis/AuCl.cif examples/artemis/Cu/atoms.inp examples/artemis/Cu/cu010k.chi examples/artemis/Cu/cu050k.chi examples/artemis/Cu/cu150k.chi examples/artemis/Cu/fourshell.apj examples/artemis/Cu/oneshell.apj examples/artemis/Cu/temperatures.apj examples/artemis/Cu/threeshell.apj examples/artemis/EuTiO3/eto.apj examples/artemis/EuTiO3/eutio3-atoms.inp examples/artemis/EuTiO3/eutio3.prj examples/artemis/FeS2/FeS2.inp examples/artemis/FeS2/fes2_rt01_mar02.xmu examples/artemis/FeS2/README examples/artemis/restraint/atoms.inp examples/artemis/restraint/mno.apj examples/artemis/restraint/mno.chi examples/artemis/ybco/cu.apj examples/artemis/ybco/data/bal2_010.chi examples/artemis/ybco/data/bal2_100.chi examples/artemis/ybco/data/bal2_200.chi examples/artemis/ybco/data/bal2_300.chi examples/artemis/ybco/data/bal2ybco.prj examples/artemis/ybco/data/bal3_010.chi examples/artemis/ybco/data/bal3_100.chi examples/artemis/ybco/data/bal3_200.chi examples/artemis/ybco/data/bal3_300.chi examples/artemis/ybco/data/bal3ybco.prj examples/artemis/ybco/data/cu010.chi examples/artemis/ybco/data/cu100.chi examples/artemis/ybco/data/cu200.chi examples/artemis/ybco/data/cu300.chi examples/artemis/ybco/data/cuybco.prj examples/artemis/ybco/data/y010.chi examples/artemis/ybco/data/y100.chi examples/artemis/ybco/data/y200.chi examples/artemis/ybco/data/y300.chi examples/artemis/ybco/data/yybco.prj examples/artemis/ybco/y.apj examples/artemis/ybco/ybco-atoms.inp examples/artemis/ZnO/README examples/artemis/ZnO/README.rtf examples/artemis/ZnO/ZnO-atoms.inp examples/artemis/ZnO/ZnO.chi examples/artemis/ZnO/ZnO.prj examples/artemis/ZnO/ZnO1.apj examples/artemis/ZnO/ZnO2.apj examples/artemis/ZnO/ZnO3.apj examples/artemis/ZnO/ZnO4.apj examples/artemis/ZnO/ZnOFinal.apj examples/athena/56_columns.dat examples/athena/backwards.xmu examples/athena/chi_cu.dat examples/athena/chi_teo.dat examples/athena/cu010k.dat examples/athena/cu050k.dat examples/athena/cu150k.dat examples/athena/danger.prj examples/athena/encoder/cu5.347 examples/athena/encoder/cu5.347.orig examples/athena/encoder/cu_lambda.dat examples/athena/eol/fe.mac examples/athena/eol/fe.unix examples/athena/eol/fe.windows examples/athena/eol/README examples/athena/Fe/fe.060 examples/athena/Fe/fe.061 examples/athena/Fe/fe.062 examples/athena/Fe/fe.150 examples/athena/Fe/fe.151 examples/athena/Fe/fe.300 examples/athena/Fe/fe.301 examples/athena/Fe/README examples/athena/GaFe/fe73ga27.010 examples/athena/GaFe/fe73ga27.011 examples/athena/GaFe/fe73ga27.012 examples/athena/GaFe/fe73ga27.100 examples/athena/GaFe/fe73ga27.101 examples/athena/GaFe/fe73ga27.102 examples/athena/GaFe/fe73ga27.200 examples/athena/GaFe/fe73ga27.201 examples/athena/GaFe/fe73ga27.202 examples/athena/GaFe/fe73ga27.302 examples/athena/GaFe/fe73ga27.303 examples/athena/GaFe/fe73ga27.304 examples/athena/GaFe/README examples/athena/InAsP_16 examples/athena/InAsP_ave.dat examples/athena/magnetite_w_ref.dat examples/athena/MNC71_Zn.0003 examples/athena/mngaas.351 examples/athena/nio_001.xmu examples/athena/no_data.prj examples/athena/nonuniform.chi examples/athena/README examples/athena/s_x15b.dat examples/athena/ssrl/AGCYS12S_024_A.001 examples/athena/ssrl/mo2n2_036.001 examples/athena/ssrl/32ElementExampleGePowder_002_002.dat examples/athena/Sulfate/sulfate.001 examples/athena/Sulfate/sulfate.002 examples/athena/Sulfate/sulfate.003 examples/athena/Sulfate/sulfate.prj examples/athena/tieu300.dat examples/athena/tieu301.dat examples/athena/tieu302.dat examples/athena/tipb.305 examples/athena/too_short.dat examples/athena/Udsvuo2.029 examples/athena/uhup.003 examples/athena/Uroc_101f.xmu examples/athena/x10c.xfs examples/athena/xmu.dat fixin hephaestus_parts/absorption.pl hephaestus_parts/CHANGES hephaestus_parts/data.pl hephaestus_parts/f1f2.pl hephaestus_parts/find.pl hephaestus_parts/formula.pl hephaestus_parts/head.pl hephaestus_parts/ion.pl hephaestus_parts/line.pl hephaestus_parts/misc.pl hephaestus_parts/transition.pl Ifeffit.ppd install_prereqs lib/Ifeffit/ArtemisLog.pm lib/Ifeffit/Elements.pm lib/Ifeffit/Files.pm lib/Ifeffit/FindFile.pm lib/Ifeffit/Group.pm lib/Ifeffit/lib/artemis.doc/artemis.pod lib/Ifeffit/lib/artemis.doc/artemis_afs.pod lib/Ifeffit/lib/artemis.doc/artemis_athena.pod lib/Ifeffit/lib/artemis.doc/artemis_atoms.pod lib/Ifeffit/lib/artemis.doc/artemis_editme.pod lib/Ifeffit/lib/artemis.doc/artemis_feffinp.pod lib/Ifeffit/lib/artemis.doc/artemis_fitinfo.pod lib/Ifeffit/lib/artemis.doc/artemis_gds.pod lib/Ifeffit/lib/artemis.doc/artemis_intrp.pod lib/Ifeffit/lib/artemis.doc/artemis_logview.pod lib/Ifeffit/lib/artemis.doc/artemis_opparams.pod lib/Ifeffit/lib/artemis.doc/artemis_path.pod lib/Ifeffit/lib/artemis.doc/artemis_plot.pod lib/Ifeffit/lib/artemis.doc/combine_pod.pl lib/Ifeffit/lib/artemis.doc/make_doc lib/Ifeffit/lib/artemis.doc/makedocs lib/Ifeffit/lib/artemis/artemis-logo.gif lib/Ifeffit/lib/artemis/artemis.config lib/Ifeffit/lib/artemis/artemis.hints lib/Ifeffit/lib/artemis/artemis.ico lib/Ifeffit/lib/artemis/Artemis.png lib/Ifeffit/lib/artemis/artemis_icon.gif lib/Ifeffit/lib/artemis/artemis_icon.ico lib/Ifeffit/lib/artemis/artemis_icon.xpm lib/Ifeffit/lib/artemis/artemis_project.readme lib/Ifeffit/lib/athena/athena-logo.gif lib/Ifeffit/lib/athena/athena.config lib/Ifeffit/lib/athena/athena.hints lib/Ifeffit/lib/athena/athena.ico lib/Ifeffit/lib/athena/athena.mee lib/Ifeffit/lib/athena/athena_icon.gif lib/Ifeffit/lib/athena/athena_icon.ico lib/Ifeffit/lib/athena/athena_icon.png lib/Ifeffit/lib/athena/athena_icon.xpm lib/Ifeffit/lib/demos/align_merge.prj lib/Ifeffit/lib/demos/calibrate.prj lib/Ifeffit/lib/demos/clamp.prj lib/Ifeffit/lib/demos/clnorm.prj lib/Ifeffit/lib/demos/deglitch.prj lib/Ifeffit/lib/demos/diff.prj lib/Ifeffit/lib/demos/dispersive.prj lib/Ifeffit/lib/demos/linearcombo.prj lib/Ifeffit/lib/demos/peakfit.prj lib/Ifeffit/lib/demos/rbkg.prj lib/Ifeffit/lib/demos/reports.prj lib/Ifeffit/lib/demos/selfabs.prj lib/Ifeffit/lib/demos/smoothing.prj lib/Ifeffit/lib/demos/stacked_plot.prj lib/Ifeffit/lib/demos/truncate.prj lib/Ifeffit/lib/hephaestus/absorption.gif lib/Ifeffit/lib/hephaestus/data.gif lib/Ifeffit/lib/hephaestus/f1f2.gif lib/Ifeffit/lib/hephaestus/find.gif lib/Ifeffit/lib/hephaestus/find.xcf lib/Ifeffit/lib/hephaestus/formulas.gif lib/Ifeffit/lib/hephaestus/help.gif lib/Ifeffit/lib/hephaestus/hephaestus.ini lib/Ifeffit/lib/hephaestus/ion.gif lib/Ifeffit/lib/hephaestus/kalziumrc lib/Ifeffit/lib/hephaestus/line.gif lib/Ifeffit/lib/hephaestus/trans.gif lib/Ifeffit/lib/hephaestus/trans.xcf lib/Ifeffit/lib/hephaestus/transition.fig lib/Ifeffit/lib/hephaestus/transition.gif lib/Ifeffit/lib/hephaestus/vulcan.gif lib/Ifeffit/lib/hephaestus/vulcan.ico lib/Ifeffit/lib/hephaestus/vulcan.png lib/Ifeffit/lib/hephaestus/vulcan.xpm lib/Ifeffit/lib/pod.css lib/Ifeffit/lib/README lib/Ifeffit/Parameter.pm lib/Ifeffit/ParseFeff.pm lib/Ifeffit/Path.pm lib/Ifeffit/Plugins/Filetype/Athena/BESSRC.pm lib/Ifeffit/Plugins/Filetype/Athena/CMC.pm lib/Ifeffit/Plugins/Filetype/Athena/Encoder.pm lib/Ifeffit/Plugins/Filetype/Athena/HXMA.pm lib/Ifeffit/Plugins/Filetype/Athena/Lambda.pm lib/Ifeffit/Plugins/Filetype/Athena/PFBL12C.pm lib/Ifeffit/Plugins/Filetype/Athena/SSRLA.pm lib/Ifeffit/Plugins/Filetype/Athena/SSRLB.pm lib/Ifeffit/Plugins/Filetype/Athena/SSRLmicro.pm lib/Ifeffit/Plugins/Filetype/Athena/X10C.pm lib/Ifeffit/Plugins/Filetype/Athena/X15B.pm lib/Ifeffit/Tools.pm lib/STAR/Checker.pm lib/STAR/DataBlock.pm lib/STAR/Dictionary.pm lib/STAR/Filter.pm lib/STAR/Parser.pm lib/STAR/Writer.pm lib/Tk/bindDump.pm.save lib/Tk/KeyEntry.pm lib/Tk/PathparamEntry.pm lib/Tk/RetEntry.pm lib/Tk/TextUndoQuiet.pm lib/WWWBrowser.pm lib/Xray/Atoms.pm lib/Xray/ATP.pm lib/Xray/atp/absorption.atp lib/Xray/atp/alchemy.atp lib/Xray/atp/atoms.atp lib/Xray/atp/atp.el lib/Xray/atp/dafs.atp lib/Xray/atp/dafs_ri.atp lib/Xray/atp/feff.atp lib/Xray/atp/feff6.atp lib/Xray/atp/feff7.atp lib/Xray/atp/feff8.atp lib/Xray/atp/feff8_exafs.atp lib/Xray/atp/formulas.atp lib/Xray/atp/geom.atp lib/Xray/atp/gnxas_cry.atp lib/Xray/atp/gnxas_sym.atp lib/Xray/atp/molecule6.atp lib/Xray/atp/molecule8.atp lib/Xray/atp/p1.atp lib/Xray/atp/p1_cartesian.atp lib/Xray/atp/pdb.atp lib/Xray/atp/powder.atp lib/Xray/atp/symmetry.atp lib/Xray/atp/template6.atp lib/Xray/atp/template7.atp lib/Xray/atp/template8.atp lib/Xray/atp/template8_exafs.atp lib/Xray/atp/test.atp lib/Xray/atp/unit.atp lib/Xray/atp/xyz.atp lib/Xray/CHANGES lib/Xray/lib/xtalrc.en lib/Xray/lib/atomsrc.en lib/Xray/space_groups.db.PL lib/Xray/Tk/SGB.pm lib/Xray/xtal.dat lib/Xray/Xtal.pm LICENSE magic make_package_xml MANIFEST This list of files mkartemis.PL mkartemisrc.PL mkathena.PL mkathenarc.PL mkhephaestus.PL private-install t/a.xmu t/ifeffit.t META.yml �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/bin/�������������������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�013435� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/bin/rdaj���������������������������������������������������������������������������0000755�0001750�0001750�00000004332�11150554316�014261� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl # # This is a little script to snarf the journal entry from an Athena # or Artemis project file and write it to STDOUT # ------------------------------------------------------------------- use strict; use Safe; use Text::Wrap; use Archive::Zip qw( :ERROR_CODES :CONSTANTS ); use Compress::Zlib; use Getopt::Long; my $help; GetOptions('h' => \$help, 'help' => \$help); if ($help or not $ARGV[0]) { require Pod::Text; $^W=0; if ($Pod::Text::VERSION < 2.0) { Pod::Text::pod2text($0, *STDOUT); } elsif ($Pod::Text::VERSION >= 2.0) { my $parser = Pod::Text->new; open STDIN, $0; $parser->parse_from_filehandle; }; exit; }; Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); if ($zip->read( $ARGV[0] ) == AZ_OK) { $zip->extractMemberWithoutPaths("descriptions/journal.artemis", "...horae_journal"); die "Hmmm... that was a zip file but not an Artemis project file...\n" unless (-e "...horae_journal"); if (-s "...horae_journal" < 3) { print " << empty journal >> \n"; exit; }; open P, "...horae_journal"; print while (<P>); close P; unlink "...horae_journal"; exit; } else { die "Whoops! That file doesn't seem to exist!\n" unless (-e $ARGV[0]); my $athena_fh = gzopen($ARGV[0], "rb") or die "could not open $ARGV[0] as an Athena or Artemis project file\n"; my $nline = 0; my $line = q{}; my $cpt = new Safe; while ($athena_fh->gzreadline($line) > 0) { ++$nline; next unless ($line =~ m{^\@journal}); my $cpt = new Safe; @ {$cpt->varglob('journal')} = $cpt->reval($line); my @j = (); push @j, wrap("","",$_) foreach (@ {$cpt->varglob('journal')}); my $journal = join($/, @j); if ($journal =~ /^[\s\n\r]*$/) { print " << empty journal >> \n"; exit; }; print $journal, $/; exit; }; }; sub is_zip_error_handler { 1; }; 1; __END__ =head1 NAME rdaj - echo the Athena or Artemis project journal entry to the screen =head1 SYNOPSIS rdaj [-h] project_file =head1 DESCRIPTION This little program grabs the journal entry from your Athena or Artemis project files and echos it to the screen. =head1 AUTHOR Bruce Ravel, bravel@anl.gov http://cars9.uchicago.edu/~ravel =cut ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/bin/atoms��������������������������������������������������������������������������0000755�0001750�0001750�00000025050�11213312342�014453� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w ###################################################################### my $ts = "Time-stamp: <2009-06-08 17:24:46 bruce>"; ###################################################################### ## Atoms version 3.0.1 ## copyright (c) 1998-2009 Bruce Ravel ## bravel@anl.gov ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## This file is the main program for Atoms (command line). ## ## This version of atoms is intended for running from the command ## line. It requires an input file that closely resembles the sort of ## input file that was used with the Fortran versions of this program. ## In fact, most old input will be processed correctly and produce the ## desired output. There are some semantic differences between this ## version and the Fortran version. The most important difference is ## the semantic convention for specifying types and names of output ## files. Please read the documentation for details. Also note that ## several keywords recognized by the Fortran version are not used by ## this version. This includes all keywords used for anomalous ## scattering features of the old code. ###################################################################### ## Code: ## =============================== load methods require 5.004; use strict; use Carp; use Xray::Xtal; $Xray::Xtal::run_level = 0; use Xray::Atoms qw(build_cluster rcfile_name); use Xray::ATP; # qw(parse_atp); use File::Basename; use File::Spec; use Cwd; ##use diagnostics; ## =============================== process command line switches use Getopt::Std; use vars qw(%opt); $opt{o} = ""; getopts('f678pguaxsbTFDOvqhAr:t:o:c:', \%opt); my ($file, $inputdir); if ($ARGV[0] and ($ARGV[0] eq '-')) { # read from STDIN $file = '____stdin'; # an unlikely string (I hope) $inputdir = cwd; } elsif ($opt{A}) { my $inp = $ARGV[0]; unless ($inp =~ /\.inp$/) { $inp .= ($inp =~ /\.$/) ? 'inp' : '.inp'; }; $file = $Xray::Atoms::meta{ADB_location} . $inp; $inputdir = cwd; } else { unless ($^O eq 'MacOS') { INPUT: { $file = "atoms.inp", last INPUT if (not $ARGV[0]); $file = $ARGV[0], last INPUT if (-e $ARGV[0]); $file = $ARGV[0] . ".inp", last INPUT if (-e "$ARGV[0].inp"); $file = $ARGV[0] . "inp", last INPUT if (-e "$ARGV[0]inp"); die $ARGV[0] . ": " . $$Xray::Atoms::messages{'invalid_input'} . $/; } } else { require Mac::StandardFile; $file = Mac::StandardFile::StandardGetFile(0, 'TEXTclpt'); if ($file -> sfGood()) { $file = $file->sfFile(); } else { die "File opening canceled. Atoms quitting.$/"; }; }; $inputdir = dirname($file); # if write_to_pwd is false... } my @sites = (); # list of sites my @cluster = (); # spherical cluster my @neutral = (); # charge neutral rhomboidal cluster ## =============================== run time screen messages use vars (qw($VERSION)); $VERSION = '3.0.1'; my $v = $VERSION; my $date = substr((split(" ", $ts))[1], 1); my $scriptv = $VERSION; #(split(" ", $cvs_info))[2]; my $screen_line = "=" x 71; if ($opt{h}) { require Pod::Text; $^W=0; if ($Pod::Text::VERSION < 2.0) { Pod::Text::pod2text($0, *STDOUT); } elsif ($Pod::Text::VERSION >= 2.0) { my $parser = Pod::Text->new; open STDIN, $0; $parser->parse_from_filehandle; }; exit; }; print STDOUT <<EOH $screen_line Atoms $v ($^O) $date $screen_line EOH unless ($opt{'q'}); my $absorption_resource = Xray::Absorption -> current_resource; print STDOUT <<EOH by Bruce Ravel copyright (c) 1998-2005 <bravel\@anl.gov> atoms.pl $scriptv using Atoms.pm $Xray::Atoms::module_version, ATP.pm $Xray::ATP::module_version Xtal.pm $Xray::Xtal::VERSION, space groups database $Xray::Xtal::sg_version Absorption.pm $Xray::Absorption::VERSION $absorption_resource with perl $] on $^O. EOH and exit if ($opt{v}); ## =============================== define a cell, parse the input file, my $cell = Xray::Xtal::Cell -> new(); my $keywords = Xray::Atoms -> new(); $keywords -> make('identity'=>"Atoms $v", die=>0); $opt{'q'} && $keywords->make('quiet'=>1); $keywords -> parse_input($file, 0); die "\n" if $keywords->{cli_warn}; ($opt{c}) && $keywords->make(core=>$opt{c}); ## =============================== fill up the cell and the sites $cell -> make( Space_group=>$keywords->{'space'} ); foreach my $param ('a', 'b', 'c', 'alpha', 'beta', 'gamma') { $cell -> make( $param=>$keywords->{$param} ); }; ($file eq '____stdin') and $file = 'the input data'; ( @{$keywords->{'sites'}} ) or croak "$$Xray::Atoms::messages{no_sites} $file$/"; my $nsites = 0; foreach my $this (@{$keywords->{'sites'}}) { $sites[$nsites] = Xray::Xtal::Site -> new($nsites); $sites[$nsites] -> make(Element=>$$this[0], X=>$$this[1]+$ {$keywords->{"shift"}}[0], Y=>$$this[2]+$ {$keywords->{"shift"}}[1], Z=>$$this[3]+$ {$keywords->{"shift"}}[2] ); ($$this[4]) && ( $sites[$nsites] -> make(Tag=>$$this[4]) ); ($$this[5]) && ( $sites[$nsites] -> make(Occupancy=>$$this[5]) ); ++$nsites; }; ## =============================== error check, populate the cell, set rmax #$cell -> make( Occupancy=>0 ); #($atp =~ /(p1|unit)/) and $cell -> make( Occupancy=>1 ); $cell -> verify_cell(); $cell -> populate(\@sites); $keywords -> verify_keywords($cell, \@sites, 0); ## =============================== override some stuff from the command line $keywords->{"rmax"} = $opt{r} || $keywords->{"rmax"}; (($opt{f}) or ($opt{6}) or ($opt{7})) && $keywords -> make('atp'=>'feff'); ($opt{8}) && $keywords -> make('atp'=>'feff8'); ($opt{g}) && $keywords -> make('atp'=>'geom'); ($opt{p}) && $keywords -> make('atp'=>'p1'); ($opt{u}) && $keywords -> make('atp'=>'unit'); ($opt{a}) && $keywords -> make('atp'=>'alchemy'); ($opt{'x'}) && $keywords -> make('atp'=>'xyz'); ($opt{'s'}) && $keywords -> make('atp'=>'symmetry'); ($opt{b}) && $keywords -> make('atp'=>'pdb'); ($opt{T}) && $keywords -> make('atp'=>'test'); ($opt{t}) && do { $keywords -> make('atp' => $opt{t}); $keywords -> make('files' => $opt{t}, $opt{o}); $keywords->{"found_output"} ||= 1; $opt{o} = ""; }; $keywords->{"found_output"} ||= ($opt{f} or $opt{8} or $opt{g} or $opt{p} or $opt{u} or $opt{a} or $opt{'x'} or $opt{'s'} or $opt{T} or $opt{6} or $opt{7} or $opt{b}); ## this is the closest thing to backwards compatibity that I want to ## do with regard to writing the feff6 file. if ((not $keywords->{"found_output"}) || ($keywords->{always_feff})) { if ($keywords->{"prefer_feff_8"}) { $keywords->make('atp'=>'feff8'); } else { $keywords->make('atp'=>'feff'); }; }; ## =============================== some error checking ($opt{'q'}) or print $cell -> warn_shift(), $cell -> cell_check(); ## =============================== make spherical and rhomboidal clusters build_cluster($cell, $keywords, \@cluster, \@neutral); if ($opt{D}) { use Data::Dumper; print Data::Dumper->Dump([$keywords, $cell], [qw/*keywords *cell/]); exit; }; ## =============================== write out all of the output files my $noutput = 0; foreach my $atp (keys %{$keywords->{'atp'}}) { if ($keywords->{'atp'}{$atp}) { next if (($atp eq "feff") && $opt{F}); next if ($atp =~ /dafs/); ++$noutput; my $contents = ""; my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents); next unless ($default_name); my $outfile = defined($keywords->{'files'}{$atp}) ? $keywords->{'files'}{$atp} : $default_name; (($opt{o}) and ($noutput == 1)) and ($outfile = $opt{o}); if ($keywords->{'write_to_pwd'}) { $outfile = $outfile; } else { # e.g. on Mac or Windows $outfile = File::Spec -> catfile($inputdir, $outfile); }; ($keywords->{"quiet"}) or print STDOUT " $atp: ", $$Xray::Atoms::messages{'writing'}, " ", $outfile, $/; if ($opt{O}) { print STDOUT $contents; } else { no warnings; open OUTFILE, ">".$outfile || die $$Xray::Atoms::messages{cannot_write} . " " . $outfile . $/; print OUTFILE $contents; close OUTFILE; }; }; }; ## =============================== finish up ($opt{'q'}) or print STDOUT $screen_line, $/, $/; 1; ##exit; ###################################################################### ## End of main program atoms =head1 NAME Atoms - Make lists of atomic coordinates from crystallographic data =head1 SYNOPSIS atoms [-fu8gpsbaxF] [-r#] [-qvh] [-t atptype -o file] input_file =head1 DESCRIPTION Take crystallographic data from the input file given on the command line and write output as indicated by their contents. If no input file is given, F<atoms.inp> is used. If the input file specified at the command line is '-', then input is read from STDIN. If no output format is specified, an input file for feff will be written. Several command line switches can be used to override the contents of the input files. output file flags -f feff6 input file -u unit cell file -8 feff8 input file -g geometry file -p P1 input file -s symmetry file -a alchemy atoms list -x xyz atoms list -b Protein Databank list -F do not write feff file -O write to STDOUT -t s user supplied template -o f output file name operational flags -r # override the value of rmax with the given value -A use a named file from the Atoms Database -q suppress screen messages -v write version information and exit -h write this message and exit # = number f = file s = string For complete information about Atoms, consult the documentation at http://leonardo.phys.washington.edu/~ravel/software/doc/Atoms/ =head1 AUTHOR Atoms is copyright (c) 1998-2005 Bruce Ravel bravel@anl.gov http://feff.phys.washington.edu/~ravel =cut ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/bin/lsprj��������������������������������������������������������������������������0000755�0001750�0001750�00000003213�10750157416�014475� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl # # This is a little script to list all the group labels in an Athena # project file and write it to STDOUT # # copyright (c) 2007 Bruce Ravel # # ------------------------------------------------------------------- use warnings; use strict; use Safe; use Compress::Zlib; use Getopt::Long; my $help; GetOptions('h' => \$help, 'help' => \$help); if ($help or not $ARGV[0]) { require Pod::Text; $^W=0; if ($Pod::Text::VERSION < 2.0) { Pod::Text::pod2text($0, *STDOUT); } elsif ($Pod::Text::VERSION >= 2.0) { my $parser = Pod::Text->new; open STDIN, $0; $parser->parse_from_filehandle; }; exit; }; my $cpt = new Safe; my %array = (); my $uhoh = 0; foreach my $file (@ARGV) { if (not -e $file) { warn "$file is not a file\n"; next; }; my $prj = gzopen($file, "rb") or ($uhoh=1); if ($uhoh) { warn "could not open $file as an Athena project\n"; $uhoh = 0; next; }; print "===> $file:\n\n"; my $line = q{}; my $count = 0; while ($prj->gzreadline($line) > 0) { next if ($line !~ /^\@args/); ## read the array in a Safe compartment @ {$cpt->varglob('array')} = $cpt->reval( $line ); %array = @ {$cpt->varglob('array')}; printf " %3d: %s\n", ++$count, $array{label}; %array = (); }; $prj->gzclose(); print "\n"; }; 1; __END__ =head1 NAME lsprj - list the contents of an Athena project =head1 SYNOPSIS lsprj [-h] project_file(s) =head1 DESCRIPTION This little program lists the contents of one or more Athena project file and echos that list to the screen. =head1 AUTHOR Bruce Ravel, bravel@anl.gov http://cars9.uchicago.edu/~ravel =cut �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/bin/ifeffit_shell.pl���������������������������������������������������������������0000755�0001750�0001750�00000026657�10750157416�016601� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w # Simple shell for ifeffit in perl use lib '/usr/local/share/ifeffit/perl'; use vars qw($Escape $Prompt $HOME); use subs qw(ShowHist ShowCommands END HELP IfeffitHelp); use Getopt::Std; getopts('xq'); #--------------------------------------------------- # variables the user may want to customize are # initialized before reading .ifeffitrc. $HOME = $ENV{HOME}; $RCFile = "$HOME/.ifeffitrc"; $Escape = "!"; $Prompt_main = "Ifeffit>"; $Prompt_more = " ... >"; $history_file = "$HOME/.ifeffit_hist"; $history_lines = 500; @shell_commands = qw(cd cp mv ls rm mkdir rmdir more cat pwd vi); @ifeffit_commands = qw(plot newplot spline show fftf fftr load print pre_edge read_data write_data exit quit ff2chi zoom cursor help minimize set macro); %IF_coms=( "plot" => "general 2-d plot ", "newplot" => "general 2-d plot, after clearing plot screen ", "spline" => "XAFS background removal, ala autobk ", "show" => "display scalar, array, or text Program Variables ", "print" => "print value of scalar or array variable or expression", "fftf" => "forward (k->R) XAFS Fourier transform ", "fftr" => "reverse (R->k) XAFS Fourier transform ", "load" => "execute a file of Ifeffit commands ", "pre_edge" => "determine e0, pre-edge line, and edge jump of xmu data", "read_data" => "read arrays from data file ", "write_data" => "write arrays and text strings to data file ", "exit" => "leave Ifeffit ", "quit" => "leave Ifeffit ", "ff2chi" => "combine feff paths to give k and chi arrays ", "zoom" => "pick window on plot screen with mouse ", "cursor" => "pick x-y coordinates on plot screen with mouse ", "minimize" => "generalized least-squares fit ", "set" => "define a scalar, array, or text Program Variable ", "macro" => "define an ifeffit macro"); #--------------------------------------------------- # load needed perl modules $,=" "; $|=1 ; #--------------------------------------------------- # load needed perl modules $,=" "; $|=1 ; # make sure we can use ifeffit module print " Ifeffit"; eval "use Ifeffit"; if ($Ifeffit::VERSION) { ifeffit("print \$&build"); print " Ifeffit Shell Perl Module $Ifeffit::VERSION "; } else { die "Perl Module not installed properly\n"; } # readline module eval "use Term::ReadLine"; my $does_readline = ($@ eq ""); unless ($opt_q) { print $does_readline ? "(ReadLine enabled) " : "(No ReadLine) " ; } print "\n"; #------------------------------------- # load startup files, then files listed on command line if ($opt_x) { print "no configuration file loaded \n" unless ($opt_q); } elsif ( -e $RCFile ) { print " reading $RCFile ... " unless ($opt_q); eval 'require "$RCFile"'; unless ($opt_q) {($@ eq "") ? print " OK\n": print "problem\n"; } } my $retval = 0; foreach my $f (@ARGV) { print " loading $f ..." unless ($opt_q); $retval = ifeffit("load $f\n"); unless ($opt_q) { ($retval==0) ? print " OK\n" : print " problem!\n";} } my $shellcoms = join ("|", @shell_commands ); # used below in regex match #------------------------------------- # set up readline stuff if ($does_readline) { $term = new Term::ReadLine 'ifeffit', \*STDIN, \*STDOUT ; $term->ornaments(1); # read in history from last session if ((-e "$history_file")&& (open HIST, "<$history_file")) { my @allhist = <HIST>; close HIST; map s/\n//g , @allhist ; foreach (@allhist) { $term->addhistory($_); } } # set completion model: shell_commands and ifeffit_commands # for 1st word, filenames for rest of line my $attribs = $term->Attribs; $attribs->{attempted_completion_function} = sub { my ($text, $line, $start, $end) = @_; if ((substr($line, 0, $start) =~ /^\s*$/) or (substr($line, 0, $start) =~ /^help/i) ) { $attribs->{completion_entry_function} = $attribs->{'list_completion_function'}; $attribs->{completion_word} = [@shell_commands, @ifeffit_commands]; return $term->completion_matches($text, $attribs->{'completion_entry_function'}); } else { $attribs->{completion_entry_function} = $attribs->{'filename_completion_function'}; return (); } } } # # determine prompt and reading mechanism if ($does_readline) { # use readline if available $getline = sub { my $p = shift; my $j = $term->readline($p); $j = "__NULL_\n\n" unless $j; chomp $j; $j =~ s|~|$ENV{"HOME"}| ; return $j; }; } else { # or use simple read $getline = sub { my $p = shift; print "$p"; my $j = <>; $j = "__NULL_\n\n" unless $j; chomp $j; $j =~ s|~|$ENV{"HOME"}| ; return $j; }; } #------------------------------------- ## main loop my ($line, $prom, @args); if ($opt_x) {$line += $opt_x}; while (1) { $prom = ($retval == -1) ? $Prompt_more : $Prompt_main; # decide prompt $_ = &$getline($prom); # prompt for line next if ((/^\s*$/) or (/^__NULL/)); process_command($_) if ($_); } ## done #------------------------------------- sub process_command{ $line = $_ = shift; @args = split(); # $_ = lc(shift(@args)); # simplifies the matching below # execute: # based on first word (now in $_) exit if (/^quit$/o or /^exit$/o); if (/^\?$/o or /^help$/o) { Help($line); } elsif (/^\?\?$/o) { ShowCommands;} elsif (/^l$/o) { ShowHist(@args); } elsif (/^cd$/o) { chdir("@args"); } elsif (/^rm$/o) { unlink("@args"); } elsif (/^perl$/o) { eval("@args"); } elsif (/^($shellcoms)$/) { system("$line"); } elsif (/^$Escape/) { system(substr("$line",1)); } else { $line =~ s|~|$ENV{"HOME"}| if (/^load$/o or /^read/o or /^write/o); $retval = ifeffit("$line\n"); } } sub ShowHist { # use 'l' to show command history if ($does_readline) { my $n = $#_ > -1 ? shift : 10; my @h = $term->GetHistory(); my $min = $#h < $n-1 ? 0 : $#h-$n+1; map {print "$_: $h[$_]\n"} ($min..$#h); } } sub ShowCommands { print "Ifeffit is aware of these shell commands:\n "; my $i = 0; foreach my $t (@shell_commands) { print " $t"; $i += 1 + length($t); if ($i > 60) {print "\n "; $i = 0;} } print "\n" unless ($i == 0); } sub Help { @args = split(/\s+/, $_[0]); if ($#args < 1) { # general help from pod print "Help is on the way ...\n"; system ("perldoc $0\n"); } else { shift @args; foreach my $t (@args) {IfeffitHelp($t);} } } sub END { # executed at 'exit' # save history in history file if ($does_readline) { my @a= $term->GetHistory() if $term->can('GetHistory'); $#a-- if $a[-1] =~ (/^\s*(quit|exit)\s*$/); # don't save the exit command! @a= @a[($#a-$history_lines+1)..($#a)] if $#a > $history_lines; if (open HIST, ">$history_file" ) { print HIST join("\n",@a); close HIST; } else { print "Can't open $history_file\n"; } } ##print "\tHave a nice day\n" unless ($opt_q); } sub IfeffitHelp { my $t = shift; my ($s) = ("unknown command (may be a shell command)"); print " $t: "; foreach my $k (keys %IF_coms) { if ($k eq $t) { $s = $IF_coms{$k};} } print " $s\n"; } __END__ =head1 NAME ifeffit - Shell Interface to IFEFFIT =head1 SYNOPSIS B<ifeffit> is a shell interface to the Ifeffit XAFS Analysis System. Ifeffit commands are entered and executed as they are typed in, giving complete access to the Ifeffit library in a relatively friendly command-line program. A sample session might look like this: %~>ifeffit Ifeffit 1.0004 Copyright (c) 2000 Matt Newville, Univ of Chicago Ifeffit Shell Perl Module 1.2 (ReadLine enabled) reading /home/newville/.ifeffitrc ... OK Ifeffit> read_data(My.xmu,type=xmu) Ifeffit> spline(energy,xmu, rbkg = 1.0, kweight =1 ) Ifeffit> plot(energy, xmu) Ifeffit> plot(energy, bkg) =head1 DESCRIPTION If you have the Perl module for the ReadLine library (Term::ReadLine and Term::Readkeys are both required), you can use the command-line editing features of the Gnu ReadLine library. Most importantly, this library makes the up arrow scroll through previous commands. It also gives you access to the last 300 commands typed in (stored in the file F<.ifeffit_hist> in your home directory) in previous sessions. The command C<l [number]> shows you the last C<number> commands typed in. There is also some support for command-line completion via the tab key. While typing the first word at the command-line prompt, selected ifeffit commands and shell commands will be 'tab-completed', meaning that hitting the tab key will complete as much of a partially-typed command as possible. The list of ifeffit and shell commands recognized for this purpose is customizable. After the first word has been fully typed, the tab key will complete file names in the current working directory. e.g.: %~>ifeffit Ifeffit 1.0002 Copyright (c) 2000 Matt Newville, Univ of Chicago Ifeffit Shell Perl Module 1.2 (ReadLine enabled) reading /home/newville/.ifeffitrc ... OK Ifeffit> =over 4 =item 1. 'quit' and 'exit' will exit the program. 'l' lists the history buffer '?' is an alias for help, which will display this document, or give a brief command summary (as in: 'help plot'). '??' lists the known system shell commands that can be executed from within ifeffit. For other shell commands, use the '!' character to escape to the system shell. =item 2. The resource file F<~/.ifeffitrc> (if found) is read at start-up to allow customizations. This file is read as a B<perl> script (not as raw ifeffit commands). To allow further confusion (err, customization), you can load files of ifeffit commands at startup -- I<ifeffit myfile> will load the file F<myfile> at start-up, as if you typed 'load myfile' at the command-line. This loading occurs after the F<~/.ifeffitrc> file is read, which can provide a convenient way to override default macro definitions. =item 3. Shell variables: (can be customized in F<~/.ifeffitrc>) $Escape [default = '!'] a line starting with this character is sent to the shell. $Prompt [default = 'Ifeffit> '] command-line prompt. $HOME [default from Environment Variable] users home directory. =item 4. A useful procedure for developing and testing ifeffit scripts is ifeffit> ! emacs script & -- add ifeffit code to script and save the file ifeffit> load script =back =head1 CUSTOMIZATION A typical ~/.ifeffitrc file might look like this: # # start-up perl for shiffit push @shell_commands, qw(emacs grep gunzip diff); # # pre-load some common ifeffit macros ifeffit("load $HOME/.ifeffit_macros "); This file is "require'd" by I<ifeffit>. The "push" line, adds a few more commands to the default list of shell commands. The "ifeffit" line loads a bunch of pre-defined ifeffit macros. =head1 AUTHOR Matthew Newville -- newville@cars.uchicago.edu =head1 SEE ALSO I<Term::Readline> perl module to use the GNU Readline library to improve reading the command-line and enabling history mechanism. This module is available from Comprehensive Perl Archive Network. I<Ifeffit.pm> perl module to use the Ifeffit XAFS Analysis library from within perl. Several applications distributed as part of the Ifeffit Analysis System, including this program, requires this Ifeffit perl module, I<Ifeffit Reference Manual> main reference for the commands of the Ifeffit XAFS Analysis system. =cut ���������������������������������������������������������������������������������horae-071~svn536/mkartemis.PL�����������������������������������������������������������������������0000755�0001750�0001750�00000001107�10753354367�015110� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w use Fatal qw(open close); my $mode = 0755; ## ----- build ARTEMIS (-e "bin/artemis") and unlink "bin/artemis"; open my $TO, ">bin/artemis"; foreach my $p (qw(top head main_window gds2 feff atoms2 path file athena firstshell data palettes fit plot zip project record macro mru prefs log logview feffit rc misc)) { open my $FROM, "artemis_parts/$p.pl"; foreach my $line (<$FROM>) { print $TO $line }; close $FROM }; close $TO; print "===> Assembled bin/artemis from its parts (artemis_parts/) and wrote to bin/artemis.\n"; chmod $mode, 'bin/artemis'; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/install_prereqs��������������������������������������������������������������������0000755�0001750�0001750�00000021400�11104141174�015764� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -I./ # install prerequisites from CPAN without configuring CPAN =for Copyright . Copyright (c) 2007-2008 Bruce Ravel (bravel AT bnl DOT gov). All rights reserved. . This file is free software; you can redistribute it and/or modify it under the same terms as Perl itself. See The Perl Artistic License. . This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =cut use strict; use warnings; use CPAN; use Cwd qw(cwd); use Getopt::Long; use File::Copy; use File::Spec; use Pod::Text; BEGIN { ## overload any existing CPAN configuration with one "guaranteed" to work unshift @INC, "./"; $ENV{__INSTALLING_BRPERL} = cwd(); unshift @INC, "./CPAN"; require MyConfig; } my $bundir = File::Spec->catfile(cwd, "Bundle/"); opendir(my $BUNDLE, $bundir) or die "could not open directory $bundir for reading"; my @files = grep {/pm$/} readdir $BUNDLE; closedir $BUNDLE; my $this_package = q{}; foreach my $f (@files) { ($this_package = $1), last if ($f =~ m{(\w*)Bundle\.pm}); }; my ($noforce, $help, $quickhelp, $system, $query, $copy, $proxy, $bundle) = (0, 0, 0, 0, 0, 0, q{}, "Bundle::".$this_package."Bundle"); GetOptions("noforce" => \$noforce, "n" => \$noforce, "bundle=s" => \$bundle, "proxy=s" => \$proxy, # q[192.168.1.140:3128] at BNL "system" => \$system, "s" => \$system, "query" => \$query, "q" => \$query, "help" => \$help, "h" => \$quickhelp, "c" => \$copy, ); ## small chores then exit copyem(), exit if $copy; quickhelp(), exit if $quickhelp; Pod::Text -> new(sentence => 0, width => 78) -> parse_from_file($0), exit if $help; ## remove the overloaded CPAN configuration and import the normal one if ($system) { shift @INC; require CPAN::Config; import CPAN::Config; }; banner("CPAN working directory:" . $CPAN::Config->{cpan_home}); # print join($/, @INC), $/; # exit; ## specify a proxy server if ($proxy) { $CPAN::Config->{http_proxy} = $proxy; $CPAN::Config->{ftp_proxy} = $proxy; }; my @modlist = bundle_list($bundle); foreach my $mod (@modlist) { my @mm = CPAN::Shell->expand("Module", "/\^$mod\$/"); if (not defined($mm[0])) { banner("Cannot determine version number for $mod: forcing install"); CPAN::Shell->force("install", $mod) if (not $query); } elsif (not defined($mm[0]->inst_version)) { banner("$mod not installed: forcing install"); CPAN::Shell->force("install", $mod) if (not $query); } elsif ($mm[0]->inst_version eq 'undef') { banner("Cannot determine version number for $mod: forcing install"); CPAN::Shell->force("install", $mod) if (not $query); } elsif ($mm[0]->inst_version lt $mm[0]->cpan_version) { if ($noforce) { banner(sprintf("Upgrade required for %s from %s to %s: installing", $mod, $mm[0]->inst_version, $mm[0]->cpan_version)); CPAN::Shell->install($mod) if (not $query); } else { banner(sprintf("Upgrade required for %s from %s to %s: forcing install", $mod, $mm[0]->inst_version, $mm[0]->cpan_version)); CPAN::Shell->force("install", $mod) if (not $query); }; } else { banner(sprintf("Module %s is up to date at version %s", $mod, $mm[0]->inst_version)); }; }; # if ($force) { # CPAN::Shell->force("install", $bundle); # } else { # CPAN::Shell->upgrade($bundle); # }; sub bundle_list { my $thisbundle = $_[0] || $bundle; $thisbundle =~ s{::}{/}; ($thisbundle .= '.pm') if ($thisbundle !~ m{\.pm\z}); banner("Reading $thisbundle"); ## snarf modules from the CONTENTS section my ($flag, @modlist) = (0, ()); open(my $BUN, $thisbundle) or die "could not find $thisbundle\n"; while (<$BUN>) { $flag = 1, next if (m{=head1\s+CONTENTS}); $flag = 0, next if (m{=head1}); next if not $flag; next if (m{^\s*$}); chomp; push @modlist, $_; }; close $BUN; return @modlist; }; sub vnum { my ($v) = @_; my @parts = split(/\./, $v); $parts[2] ||= 0; return sprintf("%d.%3.3d%3.3d", @parts); }; sub banner { my ($string) = @_; my $l = length($string) + 2; my $sep = "+" . "=" x $l . "+" . $/; print $/, $sep, "| $string |$/", $sep; }; sub quickhelp { print " install_prereqs : use CPAN to download and install all of the prerequisites for the $this_package package --noforce, -n do not force installation when \"make test\" fails --proxy=<URL:PORT> specify a proxy server and port (for instance, at Brookhaven, the proxy is \"192.168.1.140:3128\") --system, -s use your system-wide CPAN configuration --query, -q query about which modules need to be updated --bundle=<bundle> specify a prerequisite Bundle (default = Bundle/${this_package}Bundle.pm) -h short help message --help long help message " }; sub copyem { print "!!! HEY !!! This is for maintenance on Bruce's computers. Do you really need to be here?\n"; foreach my $place (qw(horae demeter aug libperlxray)) { next if (cwd =~ m{$place}); print " copying to $place ... "; my $ok = copy($0, "../$place/install_prereqs"); ($ok) ? print "ok\n" : print "failed\n"; }; }; =head1 NAME install_prereqs - install prerequisites from CPAN without configuring CPAN =head1 SYNOPSIS This script automates the installation of the prerequisites for Bruce Ravel's XAS-related software efforts, including: =over 4 =item I<Horae> Athena, Artemis, and Hephaestus =item I<Demeter> Perl tools for writing Ifeffit-based programs =item I<libperlxray> The Xray::Absorption, Xray::Scattering, Chemistry::Formula, and Ifeffit modules =item I<The Athena User's Guide> Use the L<Template Toolkit|http://template-toolkit.org/> to generate documentation as html, PDF, and pod. =back =head1 USAGE This script almost certainly needs to be run as root or using sudo, as in sudo install_prereqs See below for descriptions of the command line options. =head1 DESCRIPTION Configuring CPAN is a hassle for the experienced and flumoxing for everyone else. Nonetheless, using CPAN to install prerequisites is desirable. It is the best way to guarantee that the user ends up with the latest and greatest versions of the Perl modules that the various software packages depend upon. To address this, each of Bruce's packages ships with this script along with a Bundle file defining the list of required modules and a CPAN configuration file which uses the current working directory to build the files and C<http://www.perl.com/CPAN/> as the download source. These are found in the F<Bundle/> and F<CPAN/> folders. For those who have already configured CPAN in the normal, the use of the configuration file that comes with this script can be overridden by the C<--system> flag. Most people should be happy with the CPAN configuration that comes with the package. This script attempts to avoid installing modules that are up to date. It's not always successful in determining versioning, so it errs on the side of installing. For those behind a proxy, the proxy can be specified from the command line. For instance, those at Brookhaven National Laboratory will want to use C<--proxy=192.168.1.140:3128> at the command line. =head1 COMMAND LINE OPTIONS =over 4 =item C<--noforce>, C<-n> Do not force the installation of any modules. That is, do not install modules when the "make test" stage fails. The default is to force installation even in the event of test failures. =item C<--proxy=URL:PORT> Specify a proxy server and port. For instance, at Brookhaven, the proxy is "192.168.1.130:3128". =item C<--query>, C<-q> Query about which modules will be updated, reporting to the screen what would be done, but do not actually install anything. =item C<--system>, C<-s> Use your system-wide CPAN configuration. This is appropriate for someone who has already configured CPAN for his computer, presumably using a fast, geographically close CPAN mirror and other local configurations. =item C<--bundle=/path/to/BundleFile.pm> Specify a prerequisite Bundle other than the default which ships with the package. =item C<--help> Write this POD to STDOUT. =item C<-h> Show a quick summary of command line options. =back =head1 COPYRIGHT Copyright (c) 2007-2008 Bruce Ravel (bravel AT bnl DOT gov). All rights reserved. This file is free software; you can redistribute it and/or modify it under the same terms as Perl itself. See The Perl Artistic License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =cut ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/Bundle/����������������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676444�014076� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/Bundle/HoraeBundle.pm��������������������������������������������������������������0000644�0001750�0001750�00000005350�11041641014�016572� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������package Bundle::HoraeBundle; use strict; use vars qw($VERSION); $VERSION = '0.01'; 1; __END__ =head1 NAME Bundle::HoraeBundle - All of Horae's dependencies =head1 SYNOPSIS perl -MCPAN -e 'install Bundle::HoraeBundle' or, as one way of handling problems, perl -MCPAN -e 'force install Bundle::HoraeBundle' Answer yes to any question posed by any package. N/NI/NI-S/Tk-804.027.tar.gz =head1 CONTENTS Module::Build Compress::Zlib Archive::Zip Chemistry::Elements Config::IniFiles Math::Combinatorics Math::Derivative Math::Round Math::Spline Parse::RecDescent Pod::Escapes Pod::Simple Spreadsheet::WriteExcel Statistics::Descriptive Text::Glob Tie::IxHash Tie::Watch Time::Stopwatch Tk::FileDialog Tk::NumEntry Tk::HistEntry Tk::Pod Tk::Splashscreen =head1 DESCRIPTION This file provides a convenient way of using perl's CPAN module to meet all of Horae's prerequisites. The procedure I describe here presumes that you have internet access, that you can become root on your machine, and that you have already configured CPAN to to install new modules on your computer. If you cannot meet those requirements, you will have to install all of these modules in some other way. Some options are described below. To install the prerequisites using this file: =over 4 =item 1. Become root. =item 2. Fire up CPAN with this command: perl -MCPAN -e shell =item 3. Issue this command at the C<cpanE<gt>> prompt: install Bundle::HoraeBundle =item 4. Be patient, make yourself comfortable, and answer "yes" everytime you're asked a yes/no question. =back If all goes well, all of Horae's prerequisites will be installed. If you cannot use this method for some reason, here are some options: =over 4 =item * Download each module by hand and install using the standard C<perl Makefile.PL; make; make install> incantation. =item * Some of these modules might be available as packages for your OS. For instance, several of them exist as Debian packages. =item * You can actually configure and use the CPAN module as a normal user. You don't have to be root. In that case, you will need to copy this file into the C<~/.cpan/Bundle> after you have configured CPAN for use as a normal user. =back See http://perldoc.perl.org/CPAN.html#Bundles for more details. =head1 AUTHOR Bruce Ravel <bravel AT bnl DOT gov> =head1 LICENCE AND COPYRIGHT Copyright (c) 2006-2007 Bruce Ravel (bravel AT bnl DOT gov). All rights reserved. This module is free software; you can redistribute it and/or modify it under the same terms as Perl itself. See L<perlartistic>. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =cut ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/CHANGES����������������������������������������������������������������������������0000644�0001750�0001750�00000010072�10312126245�013627� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change Log for Horae | | --> the Ifeffit wrapper <-- | | --> Athena and Artemis <-- | | http://leonardo.phys.washington.edu/~ravel/software/exafs/ | +--------------------------------------------------------------+ | Bruce Ravel | | ravel@phys.washington.edu | +--------------------------------------------------------------+ Sep 14 2005: This file is hopelessly out of date. 2004.01.?? * release 029 * Athena 0.8.025 * Artemis 0.6.011 * updated updater * include Atoms and Formula 2003.11.02 * release 027 * Athena 0.8.024 * Artemis 0.6.010 * check version of Tk and install FBox.pm is Tk is in the 800 series and not if it is in the 804 series 2003.08.30 * release 023 * Athena 0.8.022 * Artemis 0.5.007 * added a fix_mac method to Tools.pm * color comments in ifeffit buffer 2003.05.07 * release 020 * Athena 0.8.019 * Artemis 0.5.004 * improved horae-update to compare current version number against version on the web. version number now stored in Ifeffit::Tools. also, check to see if a tarball has already been downloaded already * added a thingie to Tools.pm to convert Matt's new X.Y.Z version number into X.YZ (essentially) for numeric comparison 2003.05.02 * release 019 * Athena 0.8.018 * Artemis 0.5.003 2003.02.05 * release 013 * Athena 0.8.013 * Artemis 0.5.006 * added a MY::postamble to the Makefile.PL which gives the user a clue as to what was just make-install-ed 2003.01.30 * release 012 * Athena 0.8.012 * Artemis 0.5.006 * added horae_update to the distro. it is installed into INSTALLBIN 2003.01.28 * release 011 * Athena 0.8.011 * Artemis 0.5.006 2003.01.10 * release 010 * Athena 0.8.010 * Artemis 0.5.004 * moved fallback for PGPLOT_DEV and PGPLOT_DIR to BEGIN block of Makefile.PL and also grab actualy value of PGPLOT_DIR from ifeffit Config.mak and insert it into BEGIN blocks of athena and artemis 2003.01.09 * release 009 * Athena 0.8.009 * Artemis 0.5.004 2002.12.13 * release 008 * Athena 0.8.008 * Artemis 0.5.004 * disposing of command lines is now done line-by-line so that responses from ifeffit are displayed immediately after the command that prompted the response * removed gaussian from list of window choices * Updated to Config::IniFiles 2.36 2002.11.20 * release 007 * Athena 0.8.007 * Artemis 0.5.003 * added Ifeffit.pm and ifeffit_warp.c to the distribution * updated MANIFEST * fixed a bug in put_array in Ifeffit.pm * updated Makefile.PL and ExtUtils::F77 to deal with OSX/darwin 2002.11.7 * release 006 * Athena 0.8.005 * Artemis 0.5.002 * added Config::Inifiles to distro 2002.10.23 * release 005 * Athena 0.8.004 * Artemis 0.5.001 * updated MANIFEST and Makefile.PL to accomodate broken-up Artemis <<oops, missed a few>> 2002.09.12 * release 001 * first time packaging athena and artemis together * wrote a new Makefile.PL and generated a new MANIFEST ==================================================================== Change log from wrappers/perl/ in the Ifeffit distribution Revision history for Perl extension Ifeffit. 0.01 Tue Dec 2 23:02:37 1997 - original version; created by h2xs 1.18 1.0 Fall 1998 -- works well, using array stuff borrowed from PGPLOT 1.1 Feb 1999: removed typemap, array stuff from PGPLOT, and replaced with straight XS code 1.2 Jun 1999: replace XS code with swig-generated ifeffit_wrap.c, altered Ifeffit.pm to use the swig pointer mechanism. ifeffit_wrap.c was generated from ifeffit.i by: swig -perl5 -dnone ifeffit.i in the swig/ directory. Note that this overwrites Ifeffit.pm, so don't try it in the main directory! 1.3 Oct 2002: switched from swig1.1 to swig1.3. ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/make_package_xml�������������������������������������������������������������������0000644�0001750�0001750�00000004520�11247530207�016035� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/bin/sh ## this is a convenience script for building the package.xml file ## needed for the ActiveState-style perl package repository containing ## horae and libperlxray ## ## the --upload flag will run scp to place the xml file in Bruce's ## repository at CARS # the location of the horae and libperlxray repository images: base=~/codes version=0.1 while [ "$#" -gt 0 ] do case "$1" in --version) echo "make_package_xml script version $version" exit 0;; --upload) upload=1 shift;; --upload-all) upload_all=1 shift;; *) break;; esac done #### Make the ppd files, fixing windows dependencies for horae cd $base/horae/ perl Build ppd sed 's/<CODEBASE/<DEPENDENCY NAME="Win32Util" VERSION="0,0,0,0" \/>\n <CODEBASE/' horae.ppd > horae.1.ppd sed 's/<CODEBASE/<DEPENDENCY NAME="Chemistry-Formula" VERSION="0,0,0,0" \/>\n <CODEBASE/' horae.1.ppd > horae.2.ppd sed 's/<CODEBASE/<DEPENDENCY NAME="Xray-Absorption" VERSION="0,0,0,0" \/>\n <CODEBASE/' horae.2.ppd > horae.3.ppd sed 's/<CODEBASE/<DEPENDENCY NAME="Xray-Scattering" VERSION="0,0,0,0" \/>\n <CODEBASE/' horae.3.ppd > horae.4.ppd sed 's/NumEntry/GBARR/' horae.4.ppd > horae.5.ppd mv horae.5.ppd horae.ppd rm -f horae.1.ppd horae.2.ppd horae.3.ppd horae.4.ppd cd $base/libperlxray/Absorption/ perl Build ppd cd $base/libperlxray/Scattering/ perl Build ppd cd $base/libperlxray/Formula/ perl Build ppd cd $base/demeter perl Build ppd #### cat together all the pieces of package.xml echo '<?xml version="1.0" encoding="UTF-8"?> <REPOSITORYSUMMARY ARCHITECTURE="MSWin32-x86-multi-thread-5.8">' > $base/head echo '</REPOSITORYSUMMARY>' > $base/tail cat $base/head \ $base/horae/horae.ppd \ $base/demeter/Demeter.ppd \ $base/libperlxray/Absorption/Xray-Absorption.ppd \ $base/libperlxray/Scattering/Xray-Scattering.ppd \ $base/libperlxray/Formula/Chemistry-Formula.ppd \ $base/tail > $base/package.xml rm -f $base/head $base/tail if [ $upload ]; then scp $base/package.xml ravel@corvette.cars.aps.anl.gov:public_html/ppm/ fi ## ppm files... if [ $upload_all ]; then echo "Not uploading ppm files yet ..." #scp $base/package.xml \ # ravel@corvette.cars.aps.anl.gov:public_html/ppm/ fi ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/����������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�015337� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/project.pl������������������������������������������������������������0000644�0001750�0001750�00000066356�11325656567�017354� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2010 Bruce Ravel ## ## This section of the code contains subroutines associated with ## writing project files sub save_project { Echo('No data!'), return unless ($current); my $save = lc($_[0]); if ($save eq 'marked') { my $m = 0; map {$m += $_} values %marked; Error("Saving marked groups aborted. There are no marked groups."), return 1 unless ($m); }; my $file; my $curr = $current; my $how = 2; if (($save ne 'all quick') or ($project_name =~ /^\s*$/)) { my $path = $current_data_dir || Cwd::cwd; my $init = 'athena.prj'; if ($project_name !~ /^\s*$/) { my $suff; ($init, $path, $suff) = fileparse($project_name); }; local $Tk::FBox::a; local $Tk::FBox::b; my $types = [['Athena project files', '.prj'], ['All Files', '*'],]; $file = $top -> getSaveFile(-defaultextension=>'.prj', -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$init, -title => "Athena: Save project"); return unless $file; #my ($name, $pth, $suffix) = fileparse($file); #$current_data_dir = $pth; if ($save eq 'marked') { &push_mru($file, 1, 0); } else { &push_mru($file, 1, 1, 1); }; } else { $file = $project_name; }; ##open REC, '>'.$file or die $!; open REC, '>'.$file or do { Error("You cannot write to \"$file\"."); return }; $top -> Busy(-recurse=>1,); local $| = 1; print REC "# Athena project file -- Athena version $VERSION\n"; print REC $groups{$current} -> project_header; close REC; my $save_groupreplot = $config{general}{groupreplot}; $config{general}{groupreplot} = 'none'; my @keys = &sorted_group_list; foreach (@keys) { next if ($_ eq "Default Parameters"); next if (($save eq 'marked') and (not $marked{$_})); set_properties(0, $_, 1); save_record($file, $how++, 0, $save); }; open REC, '>>'.$file or die $!; my $journal = $notes{journal} -> get(qw(1.0 end)); my $eol = $/; my $colon = ":"; my $end = "End"; my $lv = ucfirst("local "); my @journal = split(/$eol/, $journal); print REC Data::Dumper->Dump([\@journal], [qw/*journal/]), "\n\n"; print REC Data::Dumper->Dump([\%plot_features], [qw/*plot_features/]), "\n\n"; my @indic = (0); foreach (1 .. $#indicator) { push @indic, ["", $indicator[$_]->[1], $indicator[$_]->[2]] }; print REC Data::Dumper->Dump([\@indic], [qw/*indicator/]), "\n\n"; print REC Data::Dumper->Dump([\%lcf_data], [qw/*lcf_data/]), "\n\n"; $lv .= "Var" . "iables"; print REC "\n1;\n\n# $lv$colon\n# truncate-lines$colon t\n# End$colon\n"; close REC; if ($config{general}{compress_prj}) { Echo("Compressing $file"); my $stash = File::Spec->catfile($stash_dir, basename($file)); move($file, $stash); my $gz = gzopen($stash, 'rb'); my $gzout = gzopen($file, 'wb9'); my $buffer; $gzout->gzwrite($buffer) while $gz->gzread($buffer) > 0 ; $gz->gzclose; $gzout->gzclose; unlink $stash; }; set_properties(1, $curr, 1); $config{general}{groupreplot} = $save_groupreplot; project_state(1) unless ($save eq 'marked'); ($save =~ /all/) and Echo("Saved entire project to $file", 0); ($save eq 'marked') and Echo("Saved all marked groups to $file", 0); $top->Unbusy; }; sub read_record { my ($plot, $file, $old_group, $ra, $rx, $ry, $rstddev, $ri0) = @_; my $gp = ""; my @args = @$ra; my @x = @$rx; my @y = @$ry; my @stddev = @$rstddev; my @i0 = @$ri0; ## deal with backward compatibility issues in the parameters ## ## need to accommodate the change to (groupname != listentry) in ## 0.8.009 without breaking old project files. search ahead in ## @args for the label string and use it, if found. otherwise use ## the old group name as the argument to group_name ## ## there is a chance that a project file comes from a version of ## athena between when I introduced peak fitting and when I made the ## main window modal. I need to check that values of "fit ## amplitude" and "set amplitude" (from peak fitting) are changed to ## "fit amp." and "set amp." ## ## then in 0.8.028 I change "arctangent" to "atan" and so on. my $old_label = $old_group; my $is_frozen = 0; foreach (0 .. $#args) { next unless defined $args[$_]; # undef is a possible value in @args if ($args[$_] eq 'label') { $old_label = $args[$_+1]; next; } elsif ($args[$_] =~ /(fit|set) amplitude(.*)/) { $args[$_] = $1 . " amp." . $2; } elsif ($args[$_] =~ /peak_step/) { # this is to accommodate a $args[$_] =~ s/step/function/; # small change to peakfitting # for 0.8.018 } elsif (lc($args[$_]) =~ /arctangent/) { $args[$_] = 'atan'; } elsif (lc($args[$_]) =~ /error/) { $args[$_] = 'erf'; } elsif (lc($args[$_]) =~ /gauss/) { $args[$_] = 'gauss'; } elsif (lc($args[$_]) =~ /loren/) { $args[$_] = 'loren'; } elsif ($args[$_] eq 'frozen') { # need to turn off frozen-ness until the $is_frozen = $args[$_+1]; # record is imported $args[$_+1] = 0; }; }; my ($group, $label) = group_name($old_label); $label =~ s{[\"\']}{}g; ++$line_count; $groups{$group} = Ifeffit::Group -> new(file=>$file, group=>$group, label=>$label); $groups{$group} -> make(@args); $groups{$group} -> make(line=>$line_count, old_group=>$old_group); $groups{$group} -> make(is_rec=>1, is_raw=>0, update_bkg=>1, is_proj=>1); $groups{$group} -> make(i0 => "$group.i0") if (@i0); $groups{$group} -> put_titles; my ($x, $y, $z) = (0, 0, 0); SWITCH: { ($x,$y) = ('.energy', '.det'), last SWITCH if $groups{$group}->{not_data}; ($x,$y) = ('.energy', '.xmu'), last SWITCH if $groups{$group}->{is_xmu}; ($x,$y) = ('.k', '.chi'), last SWITCH if $groups{$group}->{is_chi}; ($x,$y,$z) = ('.r', '.chir_re', '.chir_im'), last SWITCH if $groups{$group}->{is_rsp}; ($x,$y,$z) = ('.q', '.chiq_re', '.chiq_im'), last SWITCH if $groups{$group}->{is_qsp}; }; Ifeffit::put_array($group.$x, \@x); Ifeffit::put_array($group.$y, \@y); Ifeffit::put_array("$group.stddev", \@stddev) if (@stddev); Ifeffit::put_array("$group.i0", \@i0) if (@i0); ##($z) and Ifeffit::put_array($group.$z, \@z); ## fill_skinny unsets this parameter and it needs to be dealt with ## after the entire project is read my $save_stan = $groups{$group}->{bkg_stan}; fill_skinny($list, $group, 1); $groups{$group}->make(bkg_stan=>$save_stan); if ($is_frozen) { # turn frozen-ness back on $groups{$group}->freeze; freeze_chores($group); }; ($gp) or ($gp = $group); return $group unless $plot; # what about reading r or q records? SWITCH: { ($groups{$gp}->{is_xmu}) and do { $groups{$gp} -> plotE('emz',$dmode,\%plot_features, \@indicator); $last_plot = 'e'; $last_plot_params = [$gp, 'group', 'e', 'emz']; last SWITCH; }; ($groups{$gp}->{is_chi}) and do { #my $str = sprintf('k%1d', $groups{$gp}->{fft_kw}); my $str = sprintf('k%1d', $plot_features{kw}); $groups{$gp} -> plotk($str,$dmode,\%plot_features, \@indicator); $last_plot = 'k'; $last_plot_params = [$gp, 'group', 'k', $str]; last SWITCH; }; }; return $group; }; ## the call to save_record takes three arguments: ## 1st: filename or nil to prompt for filename ## 2nd: 0=open file to overwite, 1=open file to append ## 3rd: 0=save record as record type, 1=force saving as chi(k) ## save a record as a Data::Dumper file. This contains four lvalues, ## 1) the group name from this session, 2) an array of parameters, 3) ## an x-array, 4) a y-array. The x- and y-arrays are appropriate to ## the initial state of the data (i.e. the intial state of raw data is ## energy/xmu and the initial state of merged chi(k) data is k/chi). sub save_record { Echo('No data!'), return unless ($current); Echo("Saving records is unsupported for R- and q-space data", 0), return if (($groups{$current}->{is_rsp}) or ($groups{$current}->{is_qsp})); Echonow("Saving record for group \"$groups{$current}->{label}\"", 0); my ($file, $how, $force_chik, $save) = @_; #my $how = ((defined $_[1]) and $_[1]) ? $_[1] : 0; #if (defined $_[0] and $_[0]) { # $file = $_[0]; # File::Spec->catfile($current_data_dir, $_[0].".rec"); #} else { unless ($file) { local $Tk::FBox::a; local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $fname = ($force_chik) ? $current . "_chik.rec" : "$current.rec"; my $types = [['Athena record files', '.rec'], ['All Files', '*'],]; $file = $top -> getSaveFile(-defaultextension=>'rec', -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$fname, -title => "Athena: Save record"); Echonow("Saving record for group \"$groups{$current}->{label}\" ... canceled", 0), return unless $file; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; ##&push_mru($file, 1); }; refresh_titles($groups{$current}); # make sure titles are up-to-date my @args = (); foreach (sort keys(%{$groups{$current}})) { next if ($_ =~ /\b([ex]col|check(button)?|group|id|rect|text)\b/); next if ($_ eq 'made_pixel'); next if ($_ =~ /^update/); next if ($_ eq "project_marked"); ##next if ($_ =~ /^title/); if (($save eq 'marked') and ($_ eq 'reference') and ($groups{$current}->{reference})) { my $ref = $groups{$current}->{reference}; next unless $marked{$ref}; }; push @args, $_, $groups{$current}->{$_}; }; push @args, "project_marked", $marked{$current}; ## need to update from titles palette ## my @titles = @{$groups{$current}->{titles}}; my (@x, @y, @z, @stddev, @i0); SWITCH: { ($force_chik) and do { $groups{$current}->dispatch_bkg($dmode) if $groups{$current}->{update_bkg}; @x = Ifeffit::get_array($current.".k"); @y = Ifeffit::get_array($current.".chi"); ## need to flag this as a chi record -- appending new values to ## the end of @args is cheesy, but it works push @args, qw(is_chi 1 is_bkg 0 is_xmu 0 is_nor 0 is_merge 0); last SWITCH; }; ($groups{$current}->{not_data}) and do { @x = Ifeffit::get_array($current.".energy"); ## @x = map {$_ + $groups{$current}->{bkg_eshift}} @x; @y = Ifeffit::get_array($current.".det"); last SWITCH; }; ($groups{$current}->{is_xmu}) and do { @x = Ifeffit::get_array($current.".energy"); ## @x = map {$_ + $groups{$current}->{bkg_eshift}} @x; @y = Ifeffit::get_array($current.".xmu"); @i0 = Ifeffit::get_array($groups{$current}->{i0}) if ($groups{$current}->{i0}); last SWITCH; }; ($groups{$current}->{is_chi}) and do { @x = Ifeffit::get_array($current.".k"); @y = Ifeffit::get_array($current.".chi"); last SWITCH; }; ($groups{$current}->{is_rsp}) and do { @x = Ifeffit::get_array($current.".r"); @y = Ifeffit::get_array($current.".chir_re"); @z = Ifeffit::get_array($current.".chir_im"); last SWITCH; }; ($groups{$current}->{is_qsp}) and do { @x = Ifeffit::get_array($current.".q"); @y = Ifeffit::get_array($current.".chiq_re"); @z = Ifeffit::get_array($current.".chiq_im"); last SWITCH; }; }; ## what about chi(k) records with stddev??? if ((not $force_chik) and $groups{$current}->{is_merge}) { @stddev = Ifeffit::get_array($current.".stddev"); }; my $open = ($how > 1) ? '>>' : '>'; my $arg = (($how == 0) or ($how == 2)) ? 1 : 0; open REC, $open.$file or do { Error("You cannot write to \"$file\"."); return }; ($how) or print REC "# Athena record file -- Athena version $VERSION\n"; ($how) or print REC $groups{$current} -> project_header(); print REC Data::Dumper->Dump([$current], [qw/old_group/]), "\n", Data::Dumper->Dump([\@args], [qw/*args/]), "\n", Data::Dumper->Dump([\@x], [qw/*x/]), "\n", Data::Dumper->Dump([\@y], [qw/*y/]), "\n"; print REC Data::Dumper->Dump([\@stddev],[qw/*stddev/]), "\n" if @stddev; print REC Data::Dumper->Dump([\@i0], [qw/*i0/]), "\n" if $groups{$current}->{i0}; print REC "[record] # create object and set arrays in ifeffit\n\n"; unless ($how) { my $colon = ":"; my $end = "End"; my $lv = ucfirst("local "); $lv .= "Var" . "iables"; print REC "\n1;\n\n# $lv$colon\n# truncate-lines$colon t\n# End$colon\n"; }; close REC; Echonow("Wrote record to $file", 0); }; sub close_project { reset_window($which_showing, $fat_showing, 0) unless ($fat_showing eq 'normal'); delete_many($list, $dmode, 0); project_state(1); $plot_features{project} = q{}; }; sub clear_project_name { $plot_features{project} = q{}; $project_name = q{}; project_state(0); }; ## state=0 -> project needs to be saved state=1 -> project has been saved sub project_state { return unless $current; ##$_[0] || print join(" ", caller), $/; $project_saved = $_[0]; $lab -> configure(-text => ($_[0]) ? "" : "modified",); return if ($current eq "Default Parameters"); autoreplot() if $config{general}{autoreplot}; section_indicators(); }; sub examine_project { my ($prjfile, $r_hash, $r_cancel, $r_project_no_prompt) = @_; my @athena_index = (); my @athena_groups = (); my $titles; my $prj = $top->Toplevel(-class=>'horae'); $prj -> withdraw; $prj -> title("Athena: import from project file"); $prj -> protocol(WM_DELETE_WINDOW => sub{$$r_cancel = 1; $prj->destroy; return}); $prj -> packPropagate(1); $prj -> bind('<Control-q>' => sub{$$r_cancel = 1; $prj->destroy; return}); $prj -> bind('<Control-d>' => sub{$$r_cancel = 1; $prj->destroy; return}); $prj -> Label(-text => $prjfile, -foreground => $config{colors}{activehighlightcolor}, -font => $config{fonts}{bold}, -borderwidth=> 2, -relief => 'ridge', ) -> pack(-side=>'top', -fill=>'x', -padx=>0, -pady=>0); my $labframe = $prj -> LabFrame(-label=>'Project groups', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left', -expand=>1, -fill=>'both', -anchor=>'w'); my $hlist; $hlist = $labframe -> Scrolled('HList', -scrollbars => 'osoe', -columns => 1, -header => 0, -selectmode => 'extended', -width => 25, -height => 30, -background => $config{colors}{hlist}, #-highlightcolor => $config{colors}{hlist}, -selectbackground => $config{colors}{current}, -browsecmd => sub { ## only plot if this selection is ## also the anchor return if $hlist->info('anchor') ne $_[0]; project_plot($hlist, $titles, $prjfile); }, ) -> pack(-expand=>1, -fill=>'both'); $hlist->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $hlist->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); BindMouseWheel($hlist); my $fr = $prj -> Frame() -> pack(-side=>'right', -expand=>1, -fill=>'both', -anchor=>'n'); $labframe = $fr -> LabFrame(-label=>'Journal', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'both', -padx=>0, -pady=>0); my $journal = $labframe -> Scrolled('ROText', -scrollbars => 'osoe', -wrap => 'none', -height => 12,) -> pack(-expand=>1, -fill=>'both'); $journal->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $journal->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $journal -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); BindMouseWheel($journal); disable_mouse3($journal->Subwidget("rotext")); ## selection buttons my $button_frame = $fr -> LabFrame(-label=>'Select groups', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -expand=>1, -fill=>'x', -padx=>0, -pady=>0); $button_frame -> Button(-text => "All", @button_list, -width => 8, -borderwidth => 1, -command => sub{ $hlist->selectionSet(@athena_index[0,-1]) }, ) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>4, -pady=>4); $button_frame -> Button(-text => "None", @button_list, -width => 8, -borderwidth => 1, -command => sub{{$hlist->selectionClear(); $hlist->anchorClear();} }, ) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>4, -pady=>4); $button_frame -> Button(-text => "Invert", @button_list, -width => 8, -borderwidth => 1, -command => sub{ foreach my $i (@athena_index) { ($hlist->selectionIncludes($i)) ? $hlist->selectionClear($i) : $hlist->selectionSet($i); }; }, ) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>4, -pady=>4); $labframe = $fr -> LabFrame(-label => 'Selected group titles', -labelside => 'acrosstop', -foreground => $config{colors}{activehighlightcolor}) -> pack(-side=>'top', -expand=>1, -fill=>'both', -padx=>0, -pady=>0); $titles = $labframe -> Scrolled('ROText', -scrollbars => 'osoe', -wrap => 'none', -height => 12,) -> pack(-expand=>1, -fill=>'both'); $titles -> Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $titles -> Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $titles -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); $titles -> tagConfigure("explain", -font=>$config{fonts}{fixedsm}, -foreground=>$config{colors}{button}); BindMouseWheel($titles); disable_mouse3($titles->Subwidget("rotext")); ## ok/cancel buttons $button_frame = $fr -> Frame() -> pack(-side=>'bottom', -fill=>'x', -padx=>0, -pady=>0); $button_frame -> Button(-text => "Import", @button_list, -width => 8, -borderwidth => 1, -command => sub { my $n_selected = 0; ## import bkg removal standards as well foreach my $i (@athena_index) { next if not $hlist->selectionIncludes($i); my %args = project_get_array($prjfile, $i, "args"); next if ($args{bkg_stan} eq 'None'); my $j = 0; foreach my $og (@athena_groups) { if ($og eq $args{bkg_stan}) { $hlist->selectionSet($athena_index[$j]); last; }; ++$j; }; }; foreach my $i (@athena_index) { ++$n_selected if $hlist->selectionIncludes($i); }; $hlist->selectionSet(@athena_index[0,-1]) if not $n_selected; if (($n_selected == 0) or ($n_selected == $#athena_index+1)) { $$r_project_no_prompt = 1; }; my $c = 0; foreach my $i (@athena_index) { $$r_hash{$athena_groups[$c]} = ($hlist->selectionIncludes($i)) ? 1 : 0; ++$c; }; $$r_cancel = 0; $prj->destroy; return(()); }, ) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>4, -pady=>4) -> focus; $button_frame -> Button(-text => "Quick help", @button_list, -width => 8, -borderwidth => 1, -command => sub{project_quick_help($titles)}, ) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>4, -pady=>4); $button_frame -> Button(-text => "Cancel", @button_list, -width => 8, -borderwidth => 1, -command => sub{$$r_cancel = 1; $prj->destroy; return(())}, ) -> pack(-side=>'right', -expand=>1, -fill=>'x', -padx=>4, -pady=>4); my $athena_fh = gzopen($prjfile, "rb") or die "could not open $prjfile as an Athena project\n"; my $nline = 0; my $line = q{}; ##while (<ORIG>) { my $cpt = new Safe; my $bytesread; PRJ: while (($bytesread = $athena_fh->gzreadline($line)) > 0) { my $error = $athena_fh->gzerror; ++$nline; if ($line =~ /^\@journal/) { @ {$cpt->varglob('journal')} = $cpt->reval( $line ); my @journal = @ {$cpt->varglob('journal')}; map { $journal -> insert('end', $_."\n", 'text') } @journal; }; ##print $bytesread, " ", $error, $/; if ( (($bytesread < 0) or $error) and ($gzerrno != Z_STREAM_END) ) { pop @athena_groups; pop @athena_index; project_error($titles, $error); Error("An error was found while reading \"$prjfile\"."); last PRJ; }; next unless ($line =~ /^\$old_group/); push @athena_index, $nline; $ {$cpt->varglob('old_group')} = $cpt->reval($line); my $old_group = $ {$cpt->varglob('old_group')}; push @athena_groups, $old_group; $$r_hash{$old_group} = 0; }; $athena_fh->gzclose(); undef $cpt; foreach my $i (@athena_index) { my %args = project_get_array($prjfile, $i, "args"); $args{label} =~ s{[\"\']}{}g; $hlist -> add($i, -data=>$i); $hlist -> itemCreate($i, 0, -text=>$args{label}); }; if ($$r_project_no_prompt) { $hlist->selectionSet(@athena_index[0,-1]); my $c = 0; foreach my $i (@athena_index) { $$r_hash{$athena_groups[$c]} = ($hlist->selectionIncludes($i)) ? 1 : 0; ++$c; }; $$r_cancel = 0; $prj->destroy; return 0; } else { $prj->deiconify; $prj->raise; }; return $prj; }; sub project_error { my ($titles, $error) = @_; $titles->delete(qw(1.0 end)); $titles->insert('end', " !!! WARNING !!!\n", 'explain'); my $message = " An error has been encountered reading this project file. It is likely that the file has been corrupted in some way. All data after the point of failure has been excluded from the groups list. The error returned by zlib is: $error "; $titles->insert('end', $message, 'explain'); }; sub project_get_array { my ($prjfile, $index, $which) = @_; my $cpt = new Safe; my @array; my $prj = gzopen($prjfile, "rb") or die "could not open $prjfile as an Athena project\n"; ##open A, $prjfile; my $count = 0; my $found = 0; my $re = '@' . $which; my $line = q{}; ##foreach my $line (<A>) { while ($prj->gzreadline($line) > 0) { ++$count; $found = 1 if ($count == $index); next unless $found; last if ($line =~ /^\[record\]/); if ($line =~ /^$re/) { @ {$cpt->varglob('array')} = $cpt->reval( $line ); @array = @ {$cpt->varglob('array')}; last; }; }; $prj->gzclose(); ##close A; return @array; }; sub project_plot { my ($hlist, $titles, $prjfile) = @_; $top -> Busy; my $n = $hlist->info('anchor'); my $i = $hlist->info('data', $n); my ($xlabel, $ylabel) = ("Energy (eV)", "x\\gm(E)"); ## get the args hash my %args = project_get_array($prjfile, $i, "args"); if ($args{is_chi}) { ($xlabel, $ylabel) = ("wavenumber (\\A\\u-1\\d)", "\\gx(k)*k\\u2\\d" ); } elsif ($args{not_data}) { ($xlabel, $ylabel) = ("Energy (eV)", "data" ); } elsif ($args{is_bkg}) { ($xlabel, $ylabel) = ("Energy (eV)", "background(E)" ); } elsif ($args{is_pixel}) { ($xlabel, $ylabel) = ("pixel", "x\\gm(E)" ); }; ## fill titles $titles->configure(-foreground=>$config{colors}{foreground}); $titles->delete(qw(1.0 end)); foreach my $t (@{ $args{titles} }) { $titles->insert('end', $t."\n", 'text'); }; ## get the x- and y-axis arrays my @x = project_get_array($prjfile, $i, "x"); @x = map {$_ + $args{bkg_eshift}} @x if not $args{is_chi}; my @y = project_get_array($prjfile, $i, "y"); Ifeffit::put_array("p___rj.x", \@x); Ifeffit::put_array("p___rj.y", \@y); my $plot = ($args{is_chi}) # plot k^2 weighted chi(k) ? "newplot(p___rj.x, \"p___rj.y*p___rj.x**2\"," : "newplot(p___rj.x, p___rj.y,"; $plot .= " title=\"$args{label}\", color=blue,"; $plot .= " xlabel=\"$xlabel\", ylabel=\"$ylabel\")\n"; Echo("Plotting group from project \"$args{label}\""); $groups{"Default Parameters"}->dispose($plot, $dmode); Echo("Plotting groups from project \"$args{label}\" ... done!"); $top -> Unbusy; } sub project_quick_help { my ($titles) = @_; my @hints = ("Click on a group to select and plot.", "Control-click to add a group to the selection.", "Shift-click or click-drag to select multiple groups.", "All groups will be imported if none are selected.",); $titles->delete(qw(1.0 end)); $titles->insert('end', "\n", 'explain'); foreach my $h (@hints) { $titles->insert('end', $h."\n\n", 'explain'); }; }; sub section_indicators { return unless $current; return unless (exists $groups{$current}); my ($blue, $cyan, $grey) = ($config{colors}{activehighlightcolor}, $config{colors}{requiresupdate}, $config{colors}{disabledforeground}); #($blue, $cyan) = ($config{colors}{frozen}, $config{colors}{frozenrequiresupdate}) if $groups{$current}->{frozen}; SWITCH:{ ($groups{$current}->{is_xanes}) and do { $header{bkg} -> configure(-foreground=>($groups{$current}->{update_bkg}) ? $cyan : $blue); $header{bkg_secondary} -> configure(-foreground=>($groups{$current}->{update_bkg}) ? $cyan : $blue); $header{fft} -> configure(-foreground=>$grey); $header{bft} -> configure(-foreground=>$grey); last SWITCH; }; ($groups{$current}->{is_xmu}) and do { $header{bkg} -> configure(-foreground=>($groups{$current}->{update_bkg}) ? $cyan : $blue); $header{bkg_secondary} -> configure(-foreground=>($groups{$current}->{update_bkg}) ? $cyan : $blue); $header{fft} -> configure(-foreground=>($groups{$current}->{update_fft}) ? $cyan : $blue); $header{bft} -> configure(-foreground=>($groups{$current}->{update_bft}) ? $cyan : $blue); last SWITCH; }; ($groups{$current}->{is_chi}) and do { $header{bkg} -> configure(-foreground=>$grey); $header{bkg_secondary} -> configure(-foreground=>$grey); $header{fft} -> configure(-foreground=>($groups{$current}->{update_fft}) ? $cyan : $blue); $header{bft} -> configure(-foreground=>($groups{$current}->{update_bft}) ? $cyan : $blue); last SWITCH; }; ($groups{$current}->{is_rsp}) and do { $header{bkg} -> configure(-foreground=>$grey); $header{bkg_secondary} -> configure(-foreground=>$grey); $header{fft} -> configure(-foreground=>$grey); $header{bft} -> configure(-foreground=>($groups{$current}->{update_bft}) ? $cyan : $blue); last SWITCH; }; ($groups{$current}->{is_qsp}) and do { $header{bkg} -> configure(-foreground=>$grey); $header{bkg_secondary} -> configure(-foreground=>$grey); $header{fft} -> configure(-foreground=>$grey); $header{bft} -> configure(-foreground=>$grey); last SWITCH; }; ($groups{$current}->{not_data}) and do { $header{bkg} -> configure(-foreground=>$grey); $header{bkg_secondary} -> configure(-foreground=>$grey); $header{fft} -> configure(-foreground=>$grey); $header{bft} -> configure(-foreground=>$grey); last SWITCH; }; }; }; ## END OF PROJECT FILE SUBSECTION ########################################################################################## ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/mee.pl����������������������������������������������������������������0000644�0001750�0001750�00000027057�11325701421�016423� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2010 Bruce Ravel ## ## This section of the code contains subroutines associated with ## multi-electron excitation removal sub mee { Echo("No data!"), return unless $current; my $key = join("_", lc($groups{$current}->{bkg_z}), lc($groups{$current}->{fft_edge})); my %mee_params = ( shift => $groups{$current}->{mee_en} || $mee_energies{energies}{$key} || $config{mee}{shift}, width => $groups{$current}->{mee_wi} || $config{mee}{width}, amp => $groups{$current}->{mee_am} || $config{mee}{amp}, key => $key, choice => $groups{$current}->{mee_choice} || $config{mee}{choice} || 'Edge', ); my $color = $plot_features{c1}; my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = -200; #$config{mee}{emin}; $plot_features{emax} = 1100; #$config{mee}{emax}; project_state($ps); # don't toggle if currently saved Echo("No data!"), return if ($current eq "Default Parameters"); my @label = (-font=>$config{fonts}{small}, -foreground=>'black', ); $fat_showing = 'mee'; $hash_pointer = \%mee_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $mee = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); $which_showing = $mee; $mee -> Label(-text=>"Multi-electron excitation removal", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## select the alignment standard my $frame = $mee -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -pady=>8); $frame -> Label(-text=>"Data: ", @label,) -> grid(-row=>0, -column=>0, -sticky=>'e', -ipady=>2); $widget{mee_data} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>0, -column=>1, -columnspan=>3, -sticky=>'w', -pady=>2, -padx=>2); my $t = $frame -> Label(-text=>"Functional form: ", @label,) -> grid(-row=>1, -column=>0, -sticky=>'e', -ipady=>2); $widget{mee_choice} = $frame -> Optionmenu(-textvariable => \$mee_params{choice}, -options => ['Edge', 'Arctangent'], -borderwidth => 1, -width=>10, -justify=>'right') -> grid(-row=>1, -column=>1, -sticky=>'w'); $t = $frame -> Label(-text=>"Energy offset: ", @label,) -> grid(-row=>2, -column=>0, -sticky=>'e', -ipady=>2); &click_help($t,"mee_en"); $widget{mee_en} = $frame -> RetEntry(-textvariable=>\$mee_params{shift}, -validate=>'key', -command=>sub{ mee_plot($config{mee}{plot}, \%mee_params)}, -validatecommand=>[\&set_variable, 'mee_en'], -width=>8) -> grid(-row=>2, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); $frame -> Label(-text=>" eV", @label,) -> grid(-row=>2, -column=>2, -sticky=>'w', -ipady=>2); $t = $frame -> Label(-text=>"Broadening: ", @label,) -> grid(-row=>3, -column=>0, -sticky=>'e', -ipady=>2); &click_help($t,"mee_wi"); $widget{mee_wi} = $frame -> RetEntry(-textvariable=>\$mee_params{width}, -validate=>'key', -command=>sub{ mee_plot($config{mee}{plot}, \%mee_params)}, -validatecommand=>[\&set_variable, 'mee_wi'], -width=>8) -> grid(-row=>3, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); $frame -> Label(-text=>" eV", @label,) -> grid(-row=>3, -column=>2, -sticky=>'w', -ipady=>2); $t = $frame -> Label(-text=>"Amplitude: ", @label,) -> grid(-row=>4, -column=>0, -sticky=>'e', -ipady=>2); &click_help($t,"mee_am"); $widget{mee_am} = $frame -> RetEntry(-textvariable=>\$mee_params{amp}, -validate=>'key', -command=>sub{ mee_plot($config{mee}{plot}, \%mee_params)}, -validatecommand=>[\&set_variable, 'mee_am'], -width=>8) -> grid(-row=>4, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); $frame = $mee -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -pady=>8, -fill=>'x'); $frame -> Label(-text=>"Plot data and correction in:", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'top', -fill=>'x', -pady=>2); my $fr = $frame -> Frame() -> pack(-side=>'top', -pady=>2, -fill=>'x', -expand=>1); $widget{mee_e} = $fr -> Button(-text => 'E', @button_list, -command => sub{mee_plot('e', \%mee_params)}) -> pack(-side=>'left', -padx=>2, -fill=>'x', -expand=>1); $widget{mee_k} = $fr -> Button(-text => 'k', @button_list, -command => sub{mee_plot('k', \%mee_params)}) -> pack(-side=>'left', -padx=>2, -fill=>'x', -expand=>1); $widget{mee_r} = $fr -> Button(-text => 'R', @button_list, -command => sub{mee_plot('r', \%mee_params)}) -> pack(-side=>'left', -padx=>2, -fill=>'x', -expand=>1); $widget{mee_q} = $fr -> Button(-text => 'q', @button_list, -command => sub{mee_plot('q', \%mee_params)}) -> pack(-side=>'left', -padx=>2, -fill=>'x', -expand=>1); $widget{mee_make} = $mee -> Button(-text=>"Make corrected data group", @button_list, -command=>sub{mee_group(\%mee_params)}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); $widget{mee_store} = $mee -> Button(-text=>"Store this MEE offset energy", @button_list, -command=> sub { $mee_energies{energies}{$mee_params{key}} = $mee_params{shift}; my $tenergies = tied %mee_energies; $tenergies -> WriteConfig($groups{"Default Parameters"} -> find('athena', 'mee')); my $message = sprintf("Stored %s as the energy shift for the %s %s edge.", $mee_params{shift}, ucfirst($groups{$current}->{bkg_z}), ucfirst($groups{$current}->{fft_edge})); Echo($message); }) -> pack(-side=>'top', -fill=>'x', -anchor=>'w', -pady=>4); $mee -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{ &reset_window($mee, "multi-electron removal", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $mee -> Button(-text=>'Document section: multi-electron excitation removal', @button_list, -command=>sub{pod_display("process::mee.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); if (not $groups{$current}->{is_xmu}) { map {$widget{"mee_$_"} -> configure(-state=>'disabled')} qw(store make e k r q); }; $top -> update; }; sub mee_correct { my ($rmp, $plot) = @_;; ($groups{$current}->{update_bkg}) and $groups{$current}->dispatch_bkg($dmode); # A*[atan((e-E0)/W)/pi + 0.5] my $commands = q{}; if ($$rmp{choice} eq 'Edge') { $commands .= "##\n## performing multi-electron excitation removal using a reflection of the Edge\n"; $commands .= "set(m___ee.nn = lconvolve($current.energy, $current.norm, $$rmp{width}),\n"; $commands .= " m___ee.energy = $current.energy,\n"; $commands .= " m___ee.ee = m___ee.energy + $$rmp{shift},\n"; $commands .= " m___ee.xint = interp(m___ee.ee, m___ee.nn, $current.energy))\n"; $commands .= "## use perl to pad zeros at the beginning of the shifted array\n"; $groups{$current} -> dispose($commands, $dmode); my @x = Ifeffit::get_array("$current.energy"); my $e1 = $x[0] + $$rmp{shift}; my @y = Ifeffit::get_array("m___ee.xint"); my $yoff = 0; my $edgestep = $groups{$current}->{bkg_step}; foreach my $i (0 .. $#x) { if ($x[$i] < $e1) { ## this replaces the extrapolated part of the shifted spectrum ## with zeros in the pre-edge $yoff = $y[$i]; $y[$i] = 0; } else { ## this corrects for the pre-edge not going to the baseline ## after the convolution and approximately corrects the edge ## step of the convoluted mu(E) data ## $y[$i] = ($y[$i] - $yoff);# * (1 + $yoff); }; }; Ifeffit::put_array("m___ee.xint", \@y); } else { my $e0 = $groups{$current}->{bkg_e0}+$$rmp{shift}; $commands .= "##\n## performing multi-electron excitation removal using an arctangent\n"; $commands .= "set(m___ee.energy = $current.energy,\n"; $commands .= " m___ee.xint = atan((m___ee.energy-$e0)/$$rmp{width})/pi + 0.5 )\n"; }; $commands .= "set(m___ee.xmu = $current.norm - $$rmp{amp}*m___ee.xint)\n"; $groups{$current} -> dispose($commands, $dmode); mee_plot($config{mee}{plot}, $rmp) if $plot; #$groups{$current} -> plotE('em',$dmode,\%plot_features, \@indicator); #$groups{$current} -> dispose("plot($current.energy, m___ee.corr)"); }; sub mee_plot { my ($space, $rmp) = @_; Echonow("Correcting multi-electron excitation in \"$groups{$current}->{label}\" ..."); $top->Busy; my $mode = $dmode; ($mode & 2) or ($mode += 2); @ifeffit_buffer = (); mee_correct($rmp, 0); my $save = $groups{$current}->{bkg_flatten}; $groups{$current} -> make(update_bkg=>1, bkg_flatten=>0); my $command = q{}; SWITCH: { ($space eq 'e') and do { $groups{$current} -> plotE('emn',$mode,\%plot_features, \@indicator); last SWITCH; }; ($space eq 'k') and do { $groups{$current} -> plotk('k',$mode,\%plot_features, \@indicator); last SWITCH; }; ($space eq 'r') and do { my $str = $plot_features{r_marked}; $groups{$current} -> plotR($str,$mode,\%plot_features, \@indicator); last SWITCH; }; ($space eq 'q') and do { my $str = $plot_features{q_marked}; $groups{$current} -> plotq($str,$mode,\%plot_features, \@indicator); last SWITCH; }; }; foreach my $line (@ifeffit_buffer) { ($command .= $line) =~ s{$current\.}{m___ee.}g; }; $command =~ s{newplot}{plot}g; $command =~ s{\.norm}{.xmu}g; $command =~ s{pre1=}{find_e0=F, pre1=}g; $command =~ s{$config{plot}{c0}}{$config{plot}{c1}}g; @ifeffit_buffer = (); ## print $command; $groups{$current} -> dispose($command, $dmode); $groups{$current} -> make(bkg_flatten=>$save); Echonow("Correcting multi-electron excitation in \"$groups{$current}->{label}\" ... done!"); $top->Unbusy; }; ## make a new data group out of the mee-corrected data, make this an ## xmu group so it can be treated like normal data sub mee_group { my $rhash = $_[0]; $top->Busy; mee_correct($rhash, 0); my $group = $groups{$current}->{group}; my ($new, $label) = group_name("MEE $group"); $label = "MEE " . $groups{$current}->{label} . ": e " . $$rhash{shift} . " a " . $$rhash{amp}; $groups{$new} = Ifeffit::Group -> new(group=>$new, label=>$label); $groups{$new} -> set_to_another($groups{$group}); $groups{$new} -> make(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, is_nor => 1, not_data => 0); $groups{$new} -> make(bkg_e0 => $groups{$group}->{bkg_e0}); $groups{$new} -> make(file => "MEE correction using $$rhash{choice} of $groups{$current}->{label} at $$rhash{shift} eV"); $groups{$new}->{titles} = []; push @{$groups{$new}->{titles}}, "MEE correction using $$rhash{choice} of $groups{$current}->{label}: shift=$$rhash{shift} eV", "broadening=$$rhash{width}, amplitude=$$rhash{amp}"; $groups{$new} -> put_titles; $groups{$new} -> dispose("set($new.energy = $group.energy, $new.xmu = m___ee.xmu)", $dmode); ++$line_count; $reading_project = 1; # sloppy ... see main_window.pl fill_skinny($list, $new, 1, 1); $reading_project = 0; project_state(0); my $memory_ok = $groups{$new} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo("WARNING: Ifeffit is out of memory!"), return if ($memory_ok == -1); Echo("Saved MEE correction of \"$groups{$current}->{label}\" as a new data group"); $top->Unbusy; }; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/set_properties.pl�����������������������������������������������������0000644�0001750�0001750�00000113157�11021022013�020703� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006, 2008 Bruce Ravel ## ## This section of the code contains the subroutine for setting ## properties for display of a newly selected group sub set_properties { my $how = shift; my $item = shift; my $saving = shift; my @normal = (-fill =>$config{colors}{background}, -outline=>$config{colors}{background}); my @selected = (-fill =>$config{colors}{current}, -outline=>$config{colors}{current}); ## fixed step may not be up to date if the fixstep button was ## pressed, then the step size was edited $groups{$current} -> make(bkg_step => $widget{bkg_step}->cget('-value')) if $groups{$current}->{bkg_fixstep}; #return if (($fat_showing eq 'normal') and ($item eq $current)); ## a regex to match %grab buttons *not* on the main page my $grabskip = join("|", qw(deg lr peak etrun sta)); my ($blue, $cyan, $grey, $black, $h_font) = ($config{colors}{activehighlightcolor}, $config{colors}{requiresupdate}, $config{colors}{disabledforeground}, $config{colors}{foreground}, $config{fonts}{bold}); my $textcolor = $config{colors}{foreground}; ## place a mark in the skinny window indicating which group is current my ($check, $widg, $rect, $prev); if ($current) { $rect = $groups{$current}->{rect}; $list -> itemconfigure($rect, @normal); update_hook($current); }; $prev = $current; $current = $item; if ($groups{$current}->{frozen}) { #($blue, $cyan) = ($config{colors}{frozen}, $config{colors}{frozenrequiresupdate}); #$textcolor = $config{colors}{frozen}; $h_font = $config{fonts}{boldit}; @selected = (-fill =>$config{colors}{frozencurrent}, -outline=>$config{colors}{frozencurrent}); }; $rect = $groups{$current}->{rect}; $list -> itemconfigure($rect, @selected); ## restore normal text size/color to this label $list -> itemconfigure($groups{$current}->{text}, -fill => $textcolor, -font => ($groups{$current}->{frozen}) ? $config{fonts}{medit} : $config{fonts}{med}); ($how == 1) or Echonow("displaying parameters for group \"$groups{$item}->{label}\""); ## only want to do a Busy if something else isn't already doing so ## because we do not want to release the grab at the end of this ## routine should something else need to continue the grab after ## this is finished my $is_busy = grep (/Busy/, $top->bindtags); #print join(" ", "before", $top->bindtags), $/; $top -> Busy unless $is_busy; #print join(" ", "after", $top->bindtags), $/; ## these two widgets should be uneditable but selectable $widget{current} -> configure(qw/-state normal/); $widget{current} -> delete(qw/0 end/); if ($use_default) { $widget{current} -> insert(0, $groups{$item}->{label}); } else { if ($item eq "Default Parameters") { $widget{current} -> insert(0, "<no files loaded>"); project_state(1); } else { $widget{current} -> insert(0, $groups{$item}->{label}); }; }; $widget{current} -> configure(qw/-state disabled/); $widget{group} -> configure(qw/-state normal/); $widget{group} -> delete(qw/0 end/); if ($use_default) { $widget{group} -> insert(0, $groups{$item}->{label}); } else { $widget{group} -> insert(0, ($item eq "Default Parameters") ? "" : $groups{$item}->{group}); }; $widget{group} -> configure(qw/-state disabled/); $widget{file} -> configure(qw/-state normal/); $widget{file} -> delete(qw/0 end/); $widget{file} -> insert(0, $groups{$item}->{file}); $widget{file} -> xview('end'); $widget{file} -> configure(qw/-state disabled/); $widget{z} -> configure(-state=>($item eq "Default Parameters") ? 'disabled' : 'normal'); $widget{edge} -> configure(-state=>($item eq "Default Parameters") ? 'disabled' : 'normal'); #$widget{bkg_eshift} -> configure(-text=>$groups{$current}->{bkg_eshift}); #$widget{bkg_step} -> configure(-text=>sprintf "%.2f", $groups{$current}->{bkg_step}); $header{project} -> configure(-foreground=>$blue, -font=>$h_font); $header{current} -> configure(-foreground=>$blue, -font=>$h_font, -text=>$groups{$current}->{frozen} ? " Frozen group" : " Current group"); $header{plot} -> configure(-foreground=>$blue, -font=>$h_font); if ($item eq "Default Parameters") { map {$header{$_} -> configure(-foreground=>$blue, -font=>$h_font)} qw(bkg fft bft); }; ## enable/disable red plotting buttons map {$b_red{$_} -> configure(-state=>'normal')} (keys %b_red); ## enable/disable "save as" menu options ## -1=chi rec, +1=mu, +2=norm, +3=chi(k), +4=chi(R), +5=chi(q) my $sep = ($Tk::VERSION > 804) ? 7 : 8; map {$file_menu -> menu -> entryconfigure($_, -state=>'normal')} ($sep+1 .. $sep+5); $data_menu -> menu -> entryconfigure(9, -state=>'disabled'); # Self Absorption ##$freeze_menu -> menu -> entryconfigure(1, -label=>$groups{$item}->{frozen} ? 'Unfreeze this group': 'Freeze this group'); ## also enable/disable headers according to data type SWITCH:{ ($groups{$item}->{is_xanes}) and do { $header{bkg} -> configure(-foreground=>($groups{$item}->{update_bkg}) ? $cyan : $blue, -font=>$h_font); $header{bkg_secondary} -> configure(-foreground=>($groups{$item}->{update_bkg}) ? $cyan : $blue, -font=>$h_font); $header{fft} -> configure(-foreground=>$grey, -font=>$h_font); $header{bft} -> configure(-foreground=>$grey, -font=>$h_font); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); map {$grab{"bkg_$_"} -> configure(-state=>'normal')} (qw(pre1 pre2 nor1 nor2 e0)); map {$b_red{$_} -> configure(-state=>'disabled')} (qw(k R q kq)); map {$file_menu -> menu -> entryconfigure($_, -state=>'disabled')} ($sep+3 .. $sep+4); $data_menu -> menu -> entryconfigure(9, -state=>'normal'); # Self Absorption last SWITCH; }; ($groups{$item}->{is_xmu}) and do { $header{bkg} -> configure(-foreground=>($groups{$item}->{update_bkg}) ? $cyan : $blue, -font=>$h_font); $header{bkg_secondary} -> configure(-foreground=>($groups{$item}->{update_bkg}) ? $cyan : $blue, -font=>$h_font); $header{fft} -> configure(-foreground=>($groups{$item}->{update_fft}) ? $cyan : $blue, -font=>$h_font); $header{bft} -> configure(-foreground=>($groups{$item}->{update_bft}) ? $cyan : $blue, -font=>$h_font); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'normal')} (keys %grab); $data_menu -> menu -> entryconfigure(9, -state=>'normal'); # Self Absorption last SWITCH; }; ($groups{$item}->{is_chi}) and do { $header{bkg} -> configure(-foreground=>$grey, -font=>$h_font); $header{bkg_secondary} -> configure(-foreground=>$grey, -font=>$h_font); $header{fft} -> configure(-foreground=>($groups{$item}->{update_fft}) ? $cyan : $blue, -font=>$h_font); $header{bft} -> configure(-foreground=>($groups{$item}->{update_bft}) ? $cyan : $blue, -font=>$h_font); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); map {$grab{$_} -> configure(-state=>'normal')} (qw/fft_kmin fft_kmax bft_rmin bft_rmax/); map {$b_red{$_} -> configure(-state=>'disabled')} (qw(E)); map {$file_menu -> menu -> entryconfigure($_, -state=>'disabled')} ($sep+1 .. $sep+2); $data_menu -> menu -> entryconfigure(9, -state=>'normal'); # Self Absorption last SWITCH; }; ($groups{$item}->{is_rsp}) and do { $header{bkg} -> configure(-foreground=>$grey, -font=>$h_font); $header{bkg_secondary} -> configure(-foreground=>$grey, -font=>$h_font); $header{fft} -> configure(-foreground=>$grey, -font=>$h_font); $header{bft} -> configure(-foreground=>($groups{$item}->{update_bft}) ? $cyan : $blue, -font=>$h_font); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); map {$grab{$_} -> configure(-state=>'normal')} (qw/bft_rmin bft_rmax/); map {$b_red{$_} -> configure(-state=>'disabled')} (qw(E k kq)); map {$file_menu -> menu -> entryconfigure($_, -state=>'disabled')} ($sep+1 .. $sep+3); last SWITCH; }; ($groups{$item}->{is_qsp}) and do { $header{bkg} -> configure(-foreground=>$grey, -font=>$h_font); $header{bkg_secondary} -> configure(-foreground=>$grey, -font=>$h_font); $header{fft} -> configure(-foreground=>$grey, -font=>$h_font); $header{bft} -> configure(-foreground=>$grey, -font=>$h_font); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); map {$b_red{$_} -> configure(-state=>'disabled')} (qw(E k R kq)); map {$file_menu -> menu -> entryconfigure($_, -state=>'disabled')} ($sep+1 .. $sep+4); last SWITCH; }; ($groups{$item}->{not_data}) and do { $header{bkg} -> configure(-foreground=>$grey, -font=>$h_font); $header{bkg_secondary} -> configure(-foreground=>$grey, -font=>$h_font); $header{fft} -> configure(-foreground=>$grey, -font=>$h_font); $header{bft} -> configure(-foreground=>$grey, -font=>$h_font); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); map {$b_red{$_} -> configure(-state=>'disabled')} (qw(k R q kq)); map {$file_menu -> menu -> entryconfigure($_, -state=>'disabled')} ($sep+2 .. $sep+5); last SWITCH; }; }; if (not $groups{$item}->{is_xmu}) { $widget{"bkg_$_"} -> configure(-state=>'disabled') foreach (qw(alg fixstep flatten fnorm nnorm1 nnorm2 nnorm3)); } else { $widget{"bkg_$_"} -> configure(-state=>'normal') foreach (qw(fixstep flatten fnorm nnorm1 nnorm2 nnorm3)); $widget{bkg_step} -> configure(-foreground => $config{colors}{foreground}); }; $widget{fft_pc} -> configure(-state=>'normal'); foreach my $x ($groups{$item} -> Keys) { next if (($x eq "file") or ($x eq "line")); next if ($x eq "fft_edge"); next if (($x eq "bkg_z") or ($x eq "fft_edge")); next if ($x eq "bkg_nclamp"); next if ($x eq "bkg_fitted_step"); next if ($x eq "bkg_stan_lab"); ## treat BrowsEntry widgets specially my $normal = (ref($widget{$x}) =~ m{BrowseEntry}) ? 'readonly' : 'normal'; if ($x eq "bkg_cl") { if ($groups{$item}->{is_diff}) { $widget{bkg_alg} -> configure(-state=>'disabled'); #$widget{z} -> configure(-state=>'disabled'); } elsif ($groups{$item}->{is_xmu}) { $widget{bkg_alg} -> configure(-state=>$normal); $menus{bkg_alg} = ($groups{$item}->{bkg_cl}) ? 'CLnorm' : 'Autobk'; #$widget{z} -> # configure(-state => ($menus{bkg_alg} eq 'CLnorm') ? $normal : 'disabled'); } else { $widget{bkg_alg} -> configure(-state=>'disabled'); }; # } elsif ($x eq "bkg_z") { # $widget{z} -> configure(-validate=>'none'); # $menus{bkg_z} = $groups{$item}->{bkg_z}; # $widget{z} -> configure(-validate=>'focusout'); } else { #($x eq 'bkg_step') and print "bkg_step\n"; $widget{$x} -> configure(-state=>$normal); if ($widget{$x} =~ /Entry/) { $widget{$x} -> configure(-validate=>'none'); $widget{$x} -> delete(qw/0 end/); $widget{$x} -> insert(0, $groups{$item}->{$x}); $widget{$x} -> configure(-validate=>'key'); } elsif ($widget{$x} =~ /Optionmenu/) { $menus{$x} = $groups{$item}->{$x}; } elsif ($widget{$x} =~ /Check/) { $menus{$x} = $groups{$item}->{$x}; }; }; next unless (Exists($widget{$x})); $widget{$x} -> configure(-state=>$normal), next if ($x =~ /^plot/); ## disable widgets in the fields according to data type SWITCH: { ($groups{$item}->{is_xanes}) and do { if (($x =~ /^bkg/) or ($x eq "importance")) { $widget{$x} -> configure(-state=>$normal); $widget{$x} -> configure(-foreground=>$black); } else { $widget{$x} -> configure(-state=>'disable'); $widget{$x} -> configure(-foreground=>$grey); }; $widget{$x} -> configure(-state=>'disable') if ($x =~ /(clamp[12]|kw|rbkg|spl[12]e?|stan)/); last SWITCH; }; ($groups{$item}->{is_xmu}) and do { $widget{$x} -> configure(-state=>$normal); if ($groups{$item}->{bkg_cl}) { if ($x =~ /^bkg_spl/) { $widget{$x} -> configure(-state=>'disabled'); $grab{$x} -> configure(-state=>'disabled'); }; }; $widget{$x} -> configure(-foreground=>$black) unless (ref($widget{$x}) =~ /NumEntry/); if ($groups{$item}->{is_nor}) { if ($x =~ /bkg_(pre[12]|nor[12])/) { $widget{$x} -> configure(-state=>'disabled', -foreground=>$grey); $grab{$x} -> configure(-state=>'disabled'); }; #if ($x =~ /bkg_f(ixstep|latten)/) { if ($x =~ /bkg_fixstep/) { $widget{$x} -> configure(-state=>'disabled', -foreground=>$grey); }; }; last SWITCH; }; ($groups{$item}->{is_chi}) and do { if ($x =~ /^bkg/) { $widget{$x} -> configure(-state=>'disabled'); $widget{$x} -> configure(-foreground=>$grey); } else { $widget{$x} -> configure(-state=>$normal); $widget{$x} -> configure(-foreground=>$black); }; last SWITCH; }; ($groups{$item}->{is_rsp}) and do { if ($x =~ /^(bkg|fft)/) { $widget{$x} -> configure(-state=>'disabled'); $widget{$x} -> configure(-foreground=>$grey); } else { $widget{$x} -> configure(-state=>$normal); $widget{$x} -> configure(-foreground=>$black); }; last SWITCH; }; ($groups{$item}->{is_qsp}) and do { $widget{$x} -> configure(-state=>'disabled'); $widget{$x} -> configure(-foreground=>$grey); last SWITCH; }; ($groups{$item}->{not_data}) and do { $widget{$x} -> configure(-state=>'disabled'); $widget{$x} -> configure(-foreground=>$grey); last SWITCH; }; }; }; if ($groups{$item}->{frozen}) { $widget{"bkg_$_"} -> configure(-state=>'disabled') foreach (qw(fixstep flatten fnorm nnorm1 nnorm2 nnorm3 step stan)); $widget{fft_pc} -> configure(-state=>'disabled'); map {($_ =~ /^($grabskip)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); }; map {$values_menubutton -> menu -> entryconfigure($_, -state=>$groups{$item}->{frozen} ? 'disabled' : 'normal')} (3, 10); ## set various buttons foreach (qw(fixstep flatten fnorm nnorm tie_e0)) { $menus{"bkg_$_"} = $groups{$item}->{"bkg_$_"}; }; ## disable these until it's all working $widget{"bkg_fnorm"} -> configure(-state=>'disabled'); ## mark eshift if this is a reference or a group with a reference my ($red, $bold, $normal) = ($config{colors}{button}, $config{fonts}{entrybold}, $config{fonts}{entry}); if ($groups{$item}->{reference}) { $widget{bkg_eshift} -> configure(-foreground => $red, -font => $bold,) } else { $widget{bkg_eshift} -> configure(-foreground => $black, -font => $normal,) }; ## set up the Standard optionmenu -- the list may have changed recently... ## (commented out stuff is from Optionmenu, tidy up when stable) if (($groups{$item}->{bkg_stan} ne 'None') and (exists $groups{$groups{$item}->{bkg_stan}})) { ## $menus{bkg_stan} = $groups{$groups{$item}->{bkg_stan}}->{label}; $groups{$groups{$item}->{bkg_stan}}->dispatch_bkg($dmode) if $groups{$groups{$item}->{bkg_stan}}->{update_bkg}; } else { $menus{bkg_stan} = 'None'; $menus{bkg_stan_lab} = '0: None'; $groups{$item}->make(bkg_stan=>'None', bkg_stan_lab=>'0: None'); }; $widget{bkg_stan} -> delete(0, 'end'); $widget{bkg_stan} -> insert("end", "0: None"); my @list = ('None'); my $i = 1; foreach my $x (&sorted_group_list) { next if ($x eq $current); next unless (($groups{$x}->{is_xmu}) or ($groups{$x}->{is_chi})); push @list, $x; $widget{bkg_stan} -> insert("end", "$i: $groups{$x}->{label}"); my $label = $groups{$groups{$item}->{bkg_stan}}->{label}; if ($groups{$item}->{bkg_stan} eq $x) { $menus{bkg_stan_lab} = "$i: $label"; $groups{$item} -> make(bkg_stan_lab => "$i: $label"); }; ++$i; }; $menus{keys} = [@list]; ## is this group a merge? $plot_menu -> menu -> entryconfigure(5, -state=>($groups{$item}->{is_merge}) ? 'normal' : 'disabled'); $plot_menu -> menu -> entryconfigure(6, -state=>($groups{$item}->{i0}) ? 'normal' : 'disabled'); $plot_menu -> menu -> entryconfigure(7, -state=>($groups{$item}->{i0}) ? 'normal' : 'disabled'); ## can chi(E) be plotted? my $ok = ($groups{$item}->{is_xmu} or $groups{$item}->{is_nor} or $groups{$item}->{is_chi}); #$plot_menu -> menu -> entryconfigure(9, -state=> $ok ? 'normal' : 'disabled'); #$plot_menu -> menu -> entryconfigure(10, -state=> 'normal'); ## is this an xmu group? If so enable thingies to make detector ## groups and background group $ok = ($groups{$item}->{is_xmu} and $groups{$item}->{denominator} and (not $groups{$item}->{is_proj})); my $ind = 5; #($group_menubutton -> children())[0] -> index('detector'); $group_menubutton -> menu -> entryconfigure($ind, -state=> $ok ? 'normal' : 'disabled'); $group_menubutton -> menu -> entryconfigure($ind+1, -state=> $groups{$item}->{is_xmu} ? 'normal' : 'disabled'); my $is_energy = not ($groups{$item}->{is_chi} or $groups{$item}->{is_rsp} or $groups{$item}->{is_qsp}); $group_menubutton -> menu -> entryconfigure(8, -state=> $is_energy ? 'normal' : 'disabled'); ## phase correction parameters (a checkbutton and two menus) $menus{bkg_z} = $groups{$item}->{bkg_z}; $menus{fft_pc} = $groups{$item}->{fft_pc}; $menus{fft_edge} = $groups{$item}->{fft_edge}; #$widget{z} -> configure(-state=>($menus{fft_pc} eq 'on') ? 'normal' : 'disabled'); #$widget{edge} -> configure(-state=>($menus{fft_pc} eq 'on') ? 'normal' : 'disabled'); ## deal with various parameters if something other than the normal ## display is present FAT: { ($saving) and do { 1; # do nothing more last FAT; }; ($fat_showing eq 'peakfit') and do { $widget{peak_group} -> configure(-text=>$groups{$item}->{label}); $widget{peak_save} -> configure(-state=>'disabled'); $widget{peak_log} -> configure(-state=>'disabled'); ## need to worry about non-xmu groups being selected unless ($groups{$item}->{is_xmu}) { if ($groups{$item}->{not_data}) { $groups{$item}->plotE('em', $dmode, \%plot_features, \@indicator); } else { Error("$groups{$item}->{label} cannot be plotted in energy."); }; last FAT }; my $r_peaks = $$hash_pointer{peaks}; $groups{$item}->{update_bkg} and $groups{$item}->dispatch_bkg($dmode); $groups{$item}->{peak} and peak_fill_variables($item, $hash_pointer, $r_peaks); $groups{$item}->plotE('emn', $dmode, \%plot_features, \@indicator); my ($emin, $emax) = ($$hash_pointer{enot}+$$hash_pointer{emin}, $$hash_pointer{enot}+$$hash_pointer{emax}); $groups{$item}->plot_vertical_line($emin, 0, $$hash_pointer{ymax}, $dmode, "fit range", $groups{$item}->{plot_yoffset}); $groups{$item}->plot_vertical_line($emax, 0, $$hash_pointer{ymax}, $dmode, "", $groups{$item}->{plot_yoffset}); $last_plot='e'; last FAT; }; ($fat_showing eq 'lograt') and do { $widget{lr_unknown} -> configure(-text=>$groups{$item}->{label}); ## it is possible that the groups list has changed of late, so update ## the lists of standards my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu} or $groups{$k}->{is_chi}) and push @keys, $k; }; $widget{lr_menu} -> delete(0, 'end'); my $i = 1; foreach my $s (@keys) { $widget{lr_menu} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; ## need to worry about non-xmu/chi groups being selected &reset_lr_data($hash_pointer, $$hash_pointer{standard}, $current) if ($groups{$current}->{is_xmu} or $groups{$current}->{is_chi}); last FAT; }; ($fat_showing eq 'calibrate') and do { $widget{cal_group} -> configure(-text=>$groups{$item}->{label}); ## need to worry about non-xmu groups being selected $groups{$current} -> dispose("set $current.deriv = deriv($current.xmu)/deriv($current.energy)\n", $dmode); ($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}) = find_edge($groups{$current}->{bkg_e0}); $$hash_pointer{cal_to} = Xray::Absorption->get_energy($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}); $$hash_pointer{e0} = $groups{$current}->{bkg_e0}; ## plot this group $plot_features{suppress_markers} = 1; $groups{$current}->plotE($$hash_pointer{str}, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $$hash_pointer{e0}, $$hash_pointer{str}); last FAT; }; ($fat_showing eq 'align') and do { ## need check for non-xmu data and for (standard->{ref} eq current) $widget{align_unknown} -> configure(-text=>$groups{$item}->{label}); ##$widget{align_other_label} -> configure(-text=>"Shift \"$groups{$current}->{label}\" by "); $widget{align_other_label} -> configure(-text=>"Shift by "); $widget{align_result} -> delete(qw(0 end)); $widget{align_result} -> insert('end', $groups{$current}->{bkg_eshift}); $$hash_pointer{shift} = $groups{$current}->{bkg_eshift}; $$hash_pointer{prior_shift} = $groups{$current}->{bkg_eshift}; ## it is possible that the groups list has changed of late, so update ## the lists of standards my @keys = (); foreach my $k (&sorted_group_list) { $groups{$k}->{is_xmu} and push @keys, $k; }; $widget{align_menu} -> delete(0, 'end'); my $i = 1; foreach my $s (@keys) { $widget{align_menu} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; &do_eshift($hash_pointer, $current); last FAT; }; ($fat_showing eq 'pixel') and do { $widget{pixel_unknown} -> configure(-text=>$groups{$item}->{label}); if ($groups{$item}->{is_pixel}) { map {$widget{"pixel_".$_}->configure(-state=>'normal')} (qw(refine replot make offset constrain linear linear_button quad)); } else { map {$widget{"pixel_".$_}->configure(-state=>'disabled')} (qw(refine replot make offset constrain linear linear_button quad)); }; ## $widget{pixel_make} -> configure(-state=>'disabled'); &pixel_setup($hash_pointer) if $groups{$item}->{is_pixel}; last FAT; }; ($fat_showing eq 'truncate') and do { $widget{trun_group} -> configure(-text=>$groups{$item}->{label}); $groups{$item} -> make(etruncate=>$widget{etruncate}->get()); ## need to worry about non-xmu groups being selected $groups{$item} -> plotE('em',$dmode,\%plot_features, \@indicator); $last_plot = 'e'; my $e = $groups{$item}->{etruncate}; $groups{$item} -> dispose("set(___f = floor($item.xmu), ___c = ceil($item.xmu))\n", 1); my $ymin = Ifeffit::get_scalar("___f"); my $ymax = Ifeffit::get_scalar("___c"); $groups{$item} -> plot_vertical_line($e, $ymin, $ymax, $dmode, "truncate", $groups{$item}->{plot_yoffset}); last FAT; }; ($fat_showing eq 'rebin') and do { $widget{rb_group} -> configure(-text=>$groups{$item}->{label}); $$hash_pointer{abs} = $groups{$item}->{bkg_z}; $$hash_pointer{edge} = $groups{$item}->{bkg_e0}; $widget{rb_plot}->configure(-state=>($groups{$item}->{is_xmu}) ? 'normal' : 'disabled'); $widget{rb_save}->configure(-state=>'disabled'); $groups{$item} -> plotE('em',$dmode,\%plot_features, \@indicator); last FAT; }; ($fat_showing eq 'smooth') and do { $widget{sm_group} -> configure(-text=>$groups{$item}->{label}); $groups{$item}->dispose("erase $item.smoothed", $dmode); $widget{sm_save}->configure(-state=>'disabled'); $groups{$item} -> plotE('em',$dmode,\%plot_features, \@indicator); last FAT; }; ($fat_showing eq 'convolve') and do { $$hash_pointer{current} = $groups{$current}->{label}; $widget{conv_group}->configure(-state=>'disabled'); $groups{$item}->plotE('emn', $dmode, \%plot_features, \@indicator); last FAT; }; ($fat_showing eq 'diff') and do { $widget{diff_unknown} -> configure(-text=>$groups{$item}->{label}); ## need to worry about selected group not being plottable in the ## difference space Error("Difference plot aborted: You cannot select the same data group twice!"), return if ($$hash_pointer{standard} eq $current); $$hash_pointer{integral} = ""; my $dfg = $config{colors}{disabledforeground}; $$hash_pointer{diff_integral_label} -> configure(-foreground=>$dfg); my $state = 'normal'; my @keys = (); my @allkeys = (&sorted_group_list); SWITCH: { ($groups{$item}->{is_diff}) and do { $state = 'disabled'; last SWITCH; }; ($$hash_pointer{space} =~ /[en]/) and do { ($state = 'disabled') unless $groups{$item}->{is_xmu}; foreach my $k (@allkeys) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; last SWITCH; }; ($$hash_pointer{space} eq 'k') and do { ($state = 'disabled') unless ($groups{$item}->{is_xmu} or $groups{$item}->{is_chi}); foreach my $k (@allkeys) { ($groups{$k}->{is_xmu} or $groups{$k}->{is_chi}) and push @keys, $k; }; last SWITCH; }; ($$hash_pointer{space} eq 'r') and do { foreach my $k (@allkeys) { ($groups{$k}->{is_qsp}) or push @keys, $k; }; ($state = 'disabled') if $groups{$item}->{is_qsp}; last SWITCH; }; ($$hash_pointer{space} eq 'q') and do { foreach my $k (@allkeys) { ($groups{$k}->{not_data}) or push @keys, $k; }; last SWITCH; }; }; map { $widget{'diff_'.$_} -> configure(-state=>$state) } (qw(savemarkedi savemarked save replot xmin xmax)); map { $grab{'diff_'.$_} -> configure(-state=>$state) } (qw(xmin xmax)); ## it is possible that the groups list has changed of late, so update ## the lists of standards $widget{diff_menu} -> delete(0, 'end'); my $i = 1; foreach my $s (@keys) { $widget{diff_menu} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; if ($state eq 'normal') { my $ok = $groups{$$hash_pointer{standard}} -> plot_difference($groups{$current}, $hash_pointer, $dmode, \%plot_features); $last_plot=$$hash_pointer{space} if $ok; }; last FAT; }; ($fat_showing eq 'deglitch') and do { $widget{deg_group} -> configure(-text=>$groups{$item}->{label}); ## worry about non-xmu groups $$hash_pointer{standard} = $current; set_deglitch_params($hash_pointer); if ($$hash_pointer{space} eq 'emg') { $groups{$current} -> plotE('emg',$dmode,\%plot_features, \@indicator); } else { &plot_chie($current); }; $last_plot = 'e'; last FAT; }; ($fat_showing eq 'lcf') and do { $widget{lcf_unknown} -> configure(-text=>$groups{$item}->{label}); $widget{lcf_operations} -> entryconfigure(4, -state=>'disabled', -style=>$$hash_pointer{disabled_style}); $widget{lcf_operations} -> entryconfigure(8, -state=>'disabled', -style=>$$hash_pointer{disabled_style}); if ($groups{$item}->{is_chi} and ($$hash_pointer{fitspace} ne 'k')) { $groups{$item}->MAKE("lcf_fitspace" => 'k'); }; if ($groups{$item}->{is_xanes} and ($$hash_pointer{fitspace} eq 'k')) { $groups{$item}->MAKE("lcf_fitspace" => 'e'); }; ## need to initialize these for a group that doesn't have them $groups{$item}->{lcf_fitspace} ||= $config{linearcombo}{fitspace}; $groups{$item}->{lcf_fitmin_k} ||= $config{linearcombo}{fitmin_k}; $groups{$item}->{lcf_fitmax_k} ||= $config{linearcombo}{fitmax_k}; $groups{$item}->{lcf_fitmin_e} ||= $config{linearcombo}{fitmin}; $groups{$item}->{lcf_fitmax_e} ||= $config{linearcombo}{fitmax}; if ($groups{$item}->{lcf_fitspace} eq 'k') { $groups{$item}->{lcf_fitmin} = $groups{$item}->{lcf_fitmin_k}; $groups{$item}->{lcf_fitmax} = $groups{$item}->{lcf_fitmax_k}; } else { $groups{$item}->{lcf_fitmin} = $groups{$item}->{lcf_fitmin_e}; $groups{$item}->{lcf_fitmax} = $groups{$item}->{lcf_fitmax_e}; }; ## make sure these display correctly and are correctly stored in the ## parameters hash foreach (qw(fitmin fitmax)) { my $key = "lcf_" . $_; $widget{$key} -> configure(-validate=>"none"); $widget{$key} -> delete(0, 'end'); $widget{$key} -> insert(0, $groups{$item}->{$key}); $widget{$key} -> configure(-validate=>"key"); $$hash_pointer{$_} = $groups{$item}->{$key}; }; unless ($groups{$item}->{is_xmu}) { $widget{lcf_fit} -> configure(-state=>'disabled'); last FAT; }; $$hash_pointer{fitspace} = $groups{$item}->{"lcf_fitspace"} || $$hash_pointer{fitspace}; $$hash_pointer{linear} = $groups{$item}->{"lcf_linear"} || $$hash_pointer{linear}; $$hash_pointer{nonneg} = $groups{$item}->{"lcf_nonneg"} || $$hash_pointer{nonneg}; $$hash_pointer{100} = $groups{$item}->{"lcf_100"} || $$hash_pointer{100}; $$hash_pointer{e0all} = $groups{$item}->{"lcf_e0all"} || $$hash_pointer{e0all}; ## it is possible that the groups list has changed of late, so update ## the lists of standards my @keys = ('None'); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu} or $groups{$k}->{is_chi}) and push @keys, $k; }; $$hash_pointer{keys} = \@keys; ## when switching groups, use the standards associated with the ## group, if available, else use the standards already in the ## table if (exists $groups{$item}->{lcf_fit} and $groups{$item}->{lcf_fit}) { my $any_set = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { ++$any_set if (exists($groups{$item}->{"lcf_standard$i"}) and ($groups{$item}->{"lcf_standard$i"} ne 'None')); }; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { my $test = (exists($groups{$item}->{"lcf_standard$i"}) and ($groups{$item}->{"lcf_standard$i"} ne 'None')); $$hash_pointer{"standard$i"} = ($any_set) ? $groups{$item}->{"lcf_standard$i"} : $$hash_pointer{"standard$i"}; $$hash_pointer{"standard$i"} = "None" unless defined $$hash_pointer{"standard$i"}; $$hash_pointer{"e0$i"} = ($any_set) ? $groups{$item}->{"lcf_e0$i"} : $$hash_pointer{"e0$i"}; $$hash_pointer{"e0val$i"} = ($any_set) ? $groups{$item}->{"lcf_e0val$i"} : $$hash_pointer{"e0val$i"}; $$hash_pointer{"value$i"} = ($any_set) ? $groups{$item}->{"lcf_value$i"} : $$hash_pointer{"value$i"}; $widget{"lcf_standard_list$i"} -> delete(0, "end"); $widget{"lcf_standard_list$i"} -> insert("end", "0: None"); my $j = 1; foreach my $s (@keys) { next if ($s eq 'None'); $groups{$s}->MAKE(lcf_menu_label => "$j: $groups{$s}->{label}"); $widget{"lcf_standard_list$i"} -> insert("end", "$j: $groups{$s}->{label}"); ++$j; }; if (not exists $groups{$item}->{"lcf_standard$i"}) { $$hash_pointer{"standard_lab$i"} = "0: None"; } elsif ($groups{$item}->{"lcf_standard$i"} eq 'None') { $$hash_pointer{"standard_lab$i"} = "0: None"; } else { $$hash_pointer{"standard_lab$i"} = ($any_set) ? $groups{$groups{$item}->{"lcf_standard$i"}}->{lcf_menu_label} : $$hash_pointer{"standard_lab$i"}; }; ## make sure menu labels are up to date #my $label = ""; #($label = $groups{$groups{$current}->{"lcf_standard$i"}}->{lcf_menu_label}) # if (exists $groups{$current}->{"lcf_standard$i"}); #$$hash_pointer{"standard_lab$i"} = $label || $$hash_pointer{"standard_lab$i"}; }; lcf_results($hash_pointer); $widget{lcf_operations} -> entryconfigure(4, -state=>'normal', -style=>$$hash_pointer{normal_style}); } else { $widget{lcf_text} -> delete('1.0', 'end'); }; $$hash_pointer{fitmin} = $groups{$item}->{lcf_fitmin}; $$hash_pointer{fitmax} = $groups{$item}->{lcf_fitmax}; if ($$hash_pointer{fitspace} eq 'k') { $widget{lcf_operations} -> entryconfigure(7, -state=>'normal', -style=>$$hash_pointer{normal_style}); lcf_quickplot_k($hash_pointer); } else { $widget{lcf_operations} -> entryconfigure(7, -state=>'disabled', -style=>$$hash_pointer{disabled_style}); lcf_quickplot_e($hash_pointer); }; my $how = ($groups{$item}->{lcf_fit}) ? 0 : 2; lcf_initialize($hash_pointer, $how); $widget{lcf_notebook} -> raise('standards') unless ($widget{lcf_notebook}->raised eq 'results'); ## if (exists $lcf_data{$item}) { ## $widget{lcf_notebook} -> pageconfigure('combinatorics', -state=>'normal'); ## lcf_display(); ## } else { ## ## empty out both combinatorics tables ## $widget{lcf_select_table}->delete('all'); ## $widget{lcf_result_table}->delete('all'); ## $widget{lcf_notebook} -> raise('standards'); ## $widget{lcf_notebook} -> pageconfigure('combinatorics', -state=>'disabled'); ## }; last FAT; }; ($fat_showing eq 'sa') and do { $widget{safluo_group} -> configure(-text=>$groups{$item}->{label}); $widget{safluo_elem} -> configure(-text=>$groups{$item}->{bkg_z}); $widget{safluo_edge} -> configure(-text=>$groups{$item}->{fft_edge}); my $is_xmu = $groups{$item}->{is_xmu}; $widget{safluo_plot} -> configure(-state=>($is_xmu) ? 'normal' : 'disabled'); $widget{safluo_make} -> configure(-state=>'disabled'); $widget{safluo_fluo} -> configure(-state=>'normal'); unless ($is_xmu) { # deal with chi(k) record ($$hash_pointer{algorithm} = "booth") if ($$hash_pointer{algorithm} eq 'fluo'); $widget{safluo_fluo} -> configure(-state=>'disabled'); }; foreach my $k (qw(formula angle_in angle_out thickness)) { $$hash_pointer{$k} = $groups{$item}->{"sa_$k"} if ((exists $groups{$item}->{"sa_$k"}) and ($groups{$item}->{"sa_$k"} !~ /^\s*$/)); }; if ($$hash_pointer{algorithm} eq 'fluo') { $groups{$item}->plotE('emn', $dmode, \%plot_features, \@indicator) if $is_xmu; $last_plot = 'e'; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); } elsif ($$hash_pointer{algorithm} =~ /atoms|booth|troger/) { my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); }; last FAT; }; ($fat_showing eq 'mee') and do { my $is_xmu = $groups{$item}->{is_xmu}; map {$widget{"mee_$_"} -> configure(-state=>($is_xmu) ? 'normal' : 'disabled')} qw(store make e k r q); my $key = join("_", lc($groups{$item}->{bkg_z}), lc($groups{$item}->{fft_edge})); $$hash_pointer{shift} = $groups{$item}->{mee_en} || $mee_energies{energies}{$key} || 100; $$hash_pointer{width} = $groups{$item}->{mee_wi} || 10; $$hash_pointer{amp} = $groups{$item}->{mee_am} || 0.01; $$hash_pointer{key} = $key; $widget{mee_data} -> configure(-text=>$groups{$item}->{label}); last FAT; }; ## this section is the demo section, add a new section for a new ## analysis chore as appropriate ($fat_showing eq 'demo') and do { ## update the "unknown" with this label, if needed $widget{foobar_unknown} -> configure(-text=>$groups{$item}->{label}); ## you may wish to fret about the standard and unknown being the ## same group and do something sensible ## set any other foobar_params as needed using ## $$hash_pointer{whatever} = "whatever"; ## do you need to make a plot? it is best to use a plotting ## method and don't forget to set the $last_plot global variable ## so the pluck buttons work correctly last FAT; }; ($fat_showing eq 'series') and do { my $this = $$hash_pointer{param}; $$hash_pointer{group} = $current; $$hash_pointer{label} = $groups{$current}->{label}; $$hash_pointer{current} = sprintf("%.3f", $groups{$current}->{$this}); $$hash_pointer{begin} = sprintf("%.3f", $groups{$current}->{$this}); last FAT; }; ($fat_showing eq 'teach_ft') and do { last FAT; }; ## this is what is done if the normal view is showing. do { last FAT if ($config{general}{groupreplot} eq 'none'); plot_current_e() if ($config{general}{groupreplot} eq 'e'); plot_current_k() if ($config{general}{groupreplot} eq 'k'); plot_current_r() if ($config{general}{groupreplot} eq 'r'); plot_current_q() if ($config{general}{groupreplot} eq 'q'); # () last FAT; }; }; # end of non-normal display switch ## and finally, put titles in the title display if ($prev and defined $groups{$prev}) { refresh_titles($groups{$prev}) unless (($prev eq 'Default Parameters') or ($current eq 'Default Parameters')); }; $notes{titles} -> configure(-state=>'normal'); $notes{titles} -> delete(qw/1.0 end/); unless ($item eq "Default Parameters") { $groups{$item} -> get_titles; foreach (@{$groups{$item}->{titles}}) { $notes{titles} -> insert('end', $_."\n", "text"); }; }; sanity_check($item) if ((not $reading_project) and (not $saving) and ($fat_showing eq 'normal')); $top -> Unbusy unless $is_busy; return unless ($fat_showing eq 'normal'); ($how == 1) or Echonow("displaying parameters for group \"$groups{$item}->{label}\" ... done."); }; sub sanity_check { my $item = shift; my $problems = $groups{$item}->sanity; if ($problems) { Error("Athena has found suspicious values for one or more parameters. Please check the indicated value."); my $d = $top->DialogBox(-title => "Athena: Suspicious parameter values!", -buttons => ["OK"], -popover => 'cursor'); my $r = $d -> add('ROText', -font=>$config{fonts}{fixed}, ) -> pack(); $r -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); $r -> insert('1.0', $problems, 'text'); $r -> insert('1.0', "The following problems were found for group \"$groups{$item}->{label}\"\n\n", 'text'); $r -> insert('end', "\nYou should fix these values before continuing analysis of these data.\n", 'text'); $d -> Show; #print $problems; return 1; }; return 0; }; ## END OF SET PROPERTIES SUBSECTION ########################################################################################## �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/diff.pl���������������������������������������������������������������0000644�0001750�0001750�00000054350�11120254376�016566� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006, 2008 Bruce Ravel ## ## This section of the code contains subroutines associated with ## difference spectra sub difference { Echo("No data!"), return unless $current; my $space = $_[0]; #$space = ($space eq 'x') ? 'em' : 'em'.$space; my %sp = (e=>'energy', n=>'energy', k=>'k', r=>'R', 'q'=>'q'); Echo("No data!"), return if ($current eq "Default Parameters"); ## make the list of groups that can be difference-d in the requested space my @allkeys = &sorted_group_list; my @keys = (); my $header = ""; my $ysuff; SWITCH: { ($space eq 'e') and do { foreach my $k (@allkeys) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; $header = "Compute the Difference of mu(E) Spectra"; $ysuff = 'xmu'; last SWITCH; }; ($space eq 'n') and do { foreach my $k (@allkeys) { (($groups{$k}->{is_xmu}) or ($groups{$k}->{is_nor})) and push @keys, $k; }; $header = "Compute the Difference of Normalized Spectra"; $ysuff = $groups{$keys[0]}->{bkg_flatten} ? 'flat' : 'norm'; last SWITCH; }; ($space eq 'k') and do { foreach my $k (@allkeys) { (($groups{$k}->{is_xmu}) or ($groups{$k}->{is_nor}) or ($groups{$k}->{is_chi})) and push @keys, $k; }; $header = "Compute the Difference of chi(k)"; $ysuff = 'chi'; last SWITCH; }; ($space eq 'r') and do { foreach my $k (@allkeys) { ($groups{$k}->{is_qsp}) or push @keys, $k; }; $header = "Compute the Difference of chi(R)"; if ($plot_features{r_mag}) {$ysuff = "chir_mag"} elsif ($plot_features{r_re}) {$ysuff = "chir_re"} elsif ($plot_features{r_im}) {$ysuff = "chir_im"} elsif ($plot_features{r_pha}) {$ysuff = "chir_pha"}; last SWITCH; }; 1 and do { # difference in q, any'll do foreach my $k (@allkeys) { ($groups{$k}->{not_data}) or push @keys, $k; }; $header = "Compute the Difference of chi(q)"; if ($plot_features{'q_mag'}) {$ysuff = 'chiq_mag'} elsif ($plot_features{'q_re'}) {$ysuff = "chiq_re"} elsif ($plot_features{'q_im'}) {$ysuff = "chiq_im"} elsif ($plot_features{'q_pha'}) {$ysuff = "chiq_pha"}; last SWITCH; }; }; Echo("You need two or more groups that can display in $sp{$space} to compute that difference spectrum"), return unless ($#keys >= 1); my %diff_params = (standard => $keys[0], standard_label => "1: ".$groups{$keys[0]}->{label}, keys => \@keys, space => $space, xnot => 0, xsuff => $sp{$space}, ysuff => $ysuff, xmin => 0, xmax => 0, invert => 0, components => 0, list => $list, groups => \%groups, noplot => 0, ## The options are ## e, n, d mu, normalized mu, or deriv of mu ## kw, 0, 1, 2, 3, e chi(k) with k-weight or chi(E) with k-weight ## rm, rp, rr, ri chi(R), magnitude, phase, real, imaginary ## qm, qp, qr, qi chi(q), magnitude, phase, real, imaginary ); if ($space =~ /[en]/) { $diff_params{xnot} = $groups{$keys[0]}->{bkg_e0}; $diff_params{xmin} = $config{diff}{emin}; $diff_params{xmax} = $config{diff}{emax}; } elsif ($space =~ /[kq]/) { $diff_params{xmin} = $config{diff}{kmin}; $diff_params{xmax} = $config{diff}{kmax}; } else { $diff_params{xmin} = $config{diff}{rmin}; $diff_params{xmax} = $config{diff}{rmax}; }; if ($diff_params{standard} eq $current) { # make sure $current is sensible given set_properties(1, $keys[1], 0); # that $keys[0] is the standard # adjust the view my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); }; $fat_showing = 'diff'; $hash_pointer = \%diff_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $diff = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$diff -> packPropagate(0); $which_showing = $diff; $diff -> Label(-text=>$header, -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## select the difference standard my $frame = $diff -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x'); $frame -> Label(-text=>"Standard: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>0, -column=>0); $widget{diff_menu} = $frame -> BrowseEntry(-variable => \$diff_params{standard_label}, @browseentry_list, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless $this; $this -= 1; Error("Difference group aborted: You selected the same data group twice!"), return if ($diff_params{keys}->[$this] eq $current); $diff_params{standard}=$diff_params{keys}->[$this]; ##$diff_params{standard_label} = $groups{$diff_params{standard}}->{label}; ($diff_params{xnot} = $groups{$diff_params{standard}}->{bkg_e0}) if ($diff_params{space} =~ /[en]/); $groups{$diff_params{standard}} -> plot_difference($groups{$current}, \%diff_params, $dmode, \%plot_features); $last_plot=$space; }) -> grid(-row=>0, -column=>1); my $i = 1; foreach my $s (@keys) { $widget{diff_menu} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; ## select the other group $frame -> Label(-text=>"Other: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>1, -column=>0); $widget{diff_unknown} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>1, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); $frame -> Checkbutton(-text => 'Invert difference spectra', -selectcolor => $config{colors}{single}, -variable => \$diff_params{invert}, -command => sub{$widget{diff_replot}->invoke}, ) -> grid(-row=>2, -column=>0, -columnspan=>2, -sticky=>'w', -pady=>2, -padx=>2); $frame -> Checkbutton(-text => 'Plot spectra', -selectcolor => $config{colors}{single}, -variable => \$diff_params{components}, -command => sub{$widget{diff_replot}->invoke}, ) -> grid(-row=>3, -column=>0, -columnspan=>2, -sticky=>'w', -pady=>2, -padx=>2); $diff -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); $diff -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{ $groups{$diff_params{standard}} -> dispose("erase \@group diff___diff\n", $dmode); &reset_window($diff, "difference spectra", 0); }) -> pack(-side=>'bottom', -fill=>'x', -pady=>5); ## help button $diff -> Button(-text=>'Document section: difference spectra', @button_list, -command=>sub{pod_display("analysis::diff.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); $frame = $diff -> Frame() -> pack(-side=>'bottom', -fill=>'x', -ipadx=>5); $widget{diff_savemarked} = $frame -> Button(-text=>'Make difference groups from all MARKED groups', @button_list, -command=>sub{ $diff_params{noplot} = 1; $groups{$diff_params{standard}} -> plot_difference($groups{$current}, \%diff_params, $dmode, \%plot_features); &diff_marked($space, \%diff_params); $diff_params{noplot} = 0; }) -> pack(-side=>'left', -fill=>'x', -expand=>1, -pady=>0, -padx=>0); $widget{diff_savemarkedi} = $frame -> Checkbutton(-text=>'Integrate?', -selectcolor=>$config{colors}{single}, -variable=>\$diff_params{integrate_marked}) -> pack(-side=>'right', -pady=>0, -padx=>0); $widget{diff_save} = $diff -> Button(-text=>'Make difference group', @button_list, -command=>sub{&make_diff_group($space, $diff_params{standard}, $current, \%diff_params); }) -> pack(-side=>'bottom', -fill=>'x', -pady=>5, -padx=>0); $widget{diff_replot} = $diff -> Button(-text=>'Replot', @button_list, -command=>sub{$groups{$diff_params{standard}} -> plot_difference($groups{$current}, \%diff_params, $dmode, \%plot_features); }) -> pack(-side=>'bottom', -fill=>'x', -pady=>5, -padx=>0); ## integration range $frame = $diff -> LabFrame(-label=>'Integrate difference spectra', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'bottom', -fill=>'x', -pady=>5); my $fr = $frame -> Frame() -> pack(-side=>'top', -pady=>3); $fr -> Label(-text=> "Integration range:", -anchor=>'e', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left', -pady=>3, -fill=>'x'); $widget{diff_xmin} = $fr -> Entry(-width=>7, -textvariable=>\$diff_params{xmin}, #-validate=>'all', #-validatecommand=>[\&set_peak_variable, 'xmin'], ) -> pack(-side=>'left', -pady=>3); $grab{diff_xmin} = $fr -> Button(@pluck_button, @pluck, -command=>sub{&pluck("diff_xmin"); my $e = $widget{diff_xmin}->get(); ($e = sprintf("%.3f", $e-$groups{$diff_params{standard}}->{bkg_e0})) if ($diff_params{space} =~ /[en]/); $widget{diff_xmin}->delete(0, 'end'); $widget{diff_xmin}->insert(0, $e); if ($diff_params{xmin} > $diff_params{xmax}) { ($diff_params{xmin}, $diff_params{xmax}) = ($diff_params{xmax}, $diff_params{xmin}); }; $groups{$diff_params{standard}} -> plot_difference($groups{$current}, \%diff_params, $dmode, \%plot_features); }) -> pack(-side=>'left', -pady=>3); $fr -> Label(-text=> "to", -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left', -pady=>6); $widget{diff_xmax} = $fr -> Entry(-width=>7, -textvariable=>\$diff_params{xmax}, #-validate=>'all', #-validatecommand=>[\&set_peak_variable, 'xmax'], ) -> pack(-side=>'left', -pady=>3); $grab{diff_xmax} = $fr -> Button(@pluck_button, @pluck, -command=>sub{&pluck("diff_xmax"); my $e = $widget{diff_xmax}->get(); ($e = sprintf("%.3f", $e-$groups{$diff_params{standard}}->{bkg_e0})) if ($diff_params{space} =~ /[en]/); $widget{diff_xmax}->delete(0, 'end'); $widget{diff_xmax}->insert(0, $e); if ($diff_params{xmin} > $diff_params{xmax}) { ($diff_params{xmin}, $diff_params{xmax}) = ($diff_params{xmax}, $diff_params{xmin}); }; $groups{$diff_params{standard}} -> plot_difference($groups{$current}, \%diff_params, $dmode, \%plot_features); }) -> pack(-side=>'left', -pady=>3); my $color = $config{colors}{activehighlightcolor}; $widget{diff_integrate} = $fr -> Button(-text=>'Integrate', @button_list, -command=>sub{ Echonow("Integrating ..."); $top -> Busy(-recurse=>1); ($diff_params{xmin},$diff_params{xmax}) = ($diff_params{xmax},$diff_params{xmin}) if ($diff_params{xmin} > $diff_params{xmax}); $diff_params{integral} = sprintf("%.7f", integrate( \&diff_interpolate, $diff_params{xnot} + $diff_params{xmin}, $diff_params{xnot} + $diff_params{xmax}, 6, 1e-8, \%diff_params )); $widget{diff_integral_label} -> configure(-foreground=>$color); $top -> Unbusy; Echonow("Integrating ... done!"); }) -> pack(-side=>'left', -pady=>3, -padx=>6); $fr = $frame -> Frame() -> pack(-side=>'bottom', -pady=>3); $widget{diff_integral_label} = $fr -> Label(-text=> "Intgerated area: ", -foreground=>$config{colors}{disabledforeground}) -> pack(-side=>'left', -pady=>3, -padx=>12); $diff_params{diff_integral_label} = $widget{diff_integral_label}; $widget{diff_integral} = $fr -> Label(-width=>12, -textvariable=>\$diff_params{integral}) -> pack(-side=>'left', -pady=>3); $groups{$diff_params{standard}} -> plot_difference($groups{$current}, \%diff_params, $dmode, \%plot_features); $last_plot=$space; $plotsel -> raise(lc(substr($sp{$space}, 0, 1))); }; ## make a new group object and copy the diff___diff arrays to this new ## group name sub make_diff_group { my ($space, $standard, $other, $rhash) = @_; Error("Difference group aborted: You selected the same data group twice!"), return if ($standard eq $other); ##my $invert = ($$rhash{invert}) ? "-1*" : ""; Echo ("Saving $standard - $other in $space space"); ## get a group name my $group = join(" ", "Diff", $groups{$standard}->{label}, $groups{$other}->{label}); my $label; ($group, $label) = group_name($group); $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>$label); my $command = q{}; ## make objects and copy the arrays from diff___diff to the new group SWITCH: { ($space eq 'e') and do { $groups{$group} -> make(is_xmu=>1, is_chi=>0, is_rsp=>0, is_qsp=>0, is_diff=>1, bkg_flatten=>0, bkg_e0 =>$groups{$standard}->{bkg_e0}, bkg_pre1=>$groups{$standard}->{bkg_pre1}, bkg_pre2=>$groups{$standard}->{bkg_pre2}, bkg_nor1=>$groups{$standard}->{bkg_nor1}, bkg_nor2=>$groups{$standard}->{bkg_nor2}, bkg_spl1=>$groups{$standard}->{bkg_spl1}, bkg_spl2=>$groups{$standard}->{bkg_spl2}, fft_kmax=>$groups{$standard}->{bkg_spl2}, ); $groups{$group} -> make(bkg_spl1e=>$groups{$group}->k2e($groups{$group}->{bkg_spl1})); $groups{$group} -> make(bkg_spl2e=>$groups{$group}->k2e($groups{$group}->{bkg_spl2})); $command = "set($group.energy = $standard.energy,\n"; $command .= " $group.xmu = diff___diff.xmu)\n"; #$command .= "erase \@group diff___diff\n"; $groups{$group} -> dispose($command, $dmode); last SWITCH; }; ($space eq 'n') and do { $groups{$group} -> make(is_xmu=>1, is_chi=>0, is_rsp=>0, is_qsp=>0, is_nor=>1, is_diff=>1, bkg_flatten=>0, bkg_e0 =>$groups{$standard}->{bkg_e0}, bkg_pre1=>$groups{$standard}->{bkg_pre1}, bkg_pre2=>$groups{$standard}->{bkg_pre2}, bkg_nor1=>$groups{$standard}->{bkg_nor1}, bkg_nor2=>$groups{$standard}->{bkg_nor2}, bkg_spl1=>$groups{$standard}->{bkg_spl1}, bkg_spl2=>$groups{$standard}->{bkg_spl2}, fft_kmax=>$groups{$standard}->{bkg_spl2}, ); $groups{$group} -> make(bkg_spl1e=>$groups{$group}->k2e($groups{$group}->{bkg_spl1})); $groups{$group} -> make(bkg_spl2e=>$groups{$group}->k2e($groups{$group}->{bkg_spl2})); $command = "set($group.energy = $standard.energy,\n"; my $ysuff = $groups{$standard}->{bkg_flatten} ? 'flat' : 'norm'; ##my $ysuff = "norm"; $command .= " $group.xmu = diff___diff.$ysuff)\n"; #$command .= "erase \@group diff___diff\n"; $groups{$group} -> dispose($command, $dmode); last SWITCH; }; ($space eq 'k') and do { $groups{$group} -> dispose("___x = ceil($standard.k)\n", 1); my $maxk = Ifeffit::get_scalar("___x"); $groups{$group} -> make(is_xmu=>0, is_chi=>1, is_rsp=>0, is_qsp=>0, is_diff=>1, update_bkg=>0, fft_kmax=>sprintf("%.2f", $maxk)); $command = "set($group.k = $standard.k,\n"; $command .= " $group.chi = diff___diff.chi)\n"; #$command .= "erase \@group diff___diff\n"; $groups{$group} -> dispose($command, $dmode); last SWITCH; }; ($space eq 'r') and do { $groups{$group} -> make(is_xmu=>0, is_chi=>0, is_rsp=>1, is_qsp=>0, is_diff=>1); $command = "set($group.r = $standard.r,\n"; $command .= " $group.chir_mag = diff___diff.chir_mag,\n"; $command .= " $group.chir_pha = diff___diff.chir_pha,\n"; $command .= " $group.chir_re = diff___diff.chir_re,\n"; $command .= " $group.chir_im = diff___diff.chir_im)\n"; #$command .= "erase \@group diff___diff\n"; $groups{$group} -> dispose($command, $dmode); last SWITCH; }; ($space eq 'q') and do { $groups{$group} -> make(is_xmu=>0, is_chi=>0, is_rsp=>0, is_qsp=>1, is_diff=>1); $command = "set($group.q = $standard.q\n"; $command .= " $group.chiq_mag = diff___diff.chiq_mag,\n"; $command .= " $group.chiq_pha = diff___diff.chiq_pha,\n"; $command .= " $group.chiq_re = diff___diff.chiq_re,\n"; $command .= " $group.chiq_im = diff___diff.chiq_im)\n"; #$command .= "erase \@group diff___diff\n"; $groups{$group} -> dispose($command, $dmode); last SWITCH; }; }; $groups{$group} -> make(bkg_z => $groups{$standard}->{bkg_z}, fft_edge => $groups{$standard}->{fft_edge}); ## titles and the "file" push @{$groups{$group}->{titles}}, "Difference between $groups{$standard}->{label} and $groups{$other}->{label} in $space space"; if ($$rhash{integral}) { push @{$groups{$group}->{titles}}, sprintf("Integrated area from %s to %s : %s", $$rhash{xmin}, $$rhash{xmax}, $$rhash{integral}); }; $groups{$group} -> put_titles(); $groups{$group} -> make(file => "Difference between $groups{$standard}->{label} and $groups{$other}->{label} in $space space"); ## and display it ++$line_count; $groups{$group} -> make(line=>$line_count); fill_skinny($list, $group, 1); Echo(@done); my $memory_ok = $groups{$group} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; sub diff_interpolate { my $e = shift; my $rhash = shift; my $stan = $$rhash{standard}; my $xsuff = $$rhash{xsuff}; my $ysuff = $$rhash{ysuff}; $groups{$current} -> dispose("set ___x = splint($stan.$xsuff, diff___diff.$ysuff, $e)", 1); return Ifeffit::get_scalar('___x'); }; # adapted from Mastering Algorithms with Perl by Orwant, Hietaniemi, # and Macdonald Chapter 16, p 632 to pass the diff_params hash to the # function # # integrate() uses the Romberg algorithm to estimate the definite integral # of the function $func (provided as a code reference) from $lo to $hi. # # The subroutine will compute roughly ($steps + 1) * ($steps + 2) / 2 # estimates for the integral, of which the last will be the most accurate. # # integrate() returns early if intermediate estimates change by less # than $epsilon. # sub integrate { my ($func, $lo, $hi, $steps, $epsilon, $rhash) = @_; my ($h) = $hi - $lo; my ($i, $j, @r, $sum); my @est; # Our initial estimate. $est[0][0] = ($h / 2) * ( &{$func}( $lo, $rhash ) + &{$func}( $hi, $rhash ) ); # Compute each row of the Romberg array. for ($i = 1; $i <= $steps; $i++) { $h /= 2; $sum = 0; # Compute the first column of the current row. for ($j = 1; $j < 2 ** $i; $j += 2) { $sum += &{$func}( $lo + $j * $h, $rhash ); } $est[$i][0] = $est[$i-1][0] / 2 + $sum * $h; # Compute the rest of the columns in this row. for ($j = 1; $j <= $i; $j++) { $est[$i][$j] = ($est[$i][$j-1] - $est[$i-1][$j-1]) / (4**$j - 1) + $est[$i][$j-1]; } # Are we close enough? return $est[$i][$i] if $epsilon and abs($est[$i][$i] - $est[$i-1][$i-1]) <= $epsilon; } return $est[$steps][$steps]; } sub diff_marked { my ($space, $rhash) = @_; my $stan = $$rhash{standard}; my @areas; my @titles; my $j = 0; $top -> Busy(-recurse=>1); foreach my $g (&sorted_group_list) { next unless $marked{$g}; next if ($g eq $stan); ## verify this group my $ok = 1; SWITCH: { ($$rhash{space} =~ /[en]/) and do { ($ok = 0) unless $groups{$g}->{is_xmu}; last SWITCH; }; ($$rhash{space} eq 'k') and do { ($ok = 0) unless ($groups{$g}->{is_xmu} or $groups{$g}->{is_chi}); last SWITCH; }; ($$rhash{space} eq 'r') and do { ($ok = 0) if $groups{$g}->{is_qsp}; last SWITCH; }; }; next unless $ok; ++$j; set_properties(0, $g, 0); ## integrate if ($$rhash{integrate_marked}) { ($$rhash{xmin},$$rhash{xmax}) = ($$rhash{xmax},$$rhash{xmin}) if ($$rhash{xmin} > $$rhash{xmax}); $$rhash{integral} = sprintf("%.7f", integrate( \&diff_interpolate, $$rhash{xnot} + $$rhash{xmin}, $$rhash{xnot} + $$rhash{xmax}, 6, 1e-8, $rhash )); my $color = $config{colors}{activehighlightcolor}; $widget{diff_integral_label} -> configure(-foreground=>$color); push @areas, $$rhash{integral}; push @titles, "point number $j: " . $groups{$g}->{label}; }; ## make difference group &make_diff_group($space, $$rhash{standard}, $current, $rhash); }; unless ($j) { $top -> Unbusy; Echo("No valid marked groups!"); return; }; if ($$rhash{integrate_marked}) { ##print join(" ", @areas), $/; my @x = (); my $i = 0; foreach (@areas) { push @x, ++$i }; my ($group, $label) = group_name("d___iff"); Ifeffit::put_array("$group.energy", \@x); Ifeffit::put_array("$group.det", \@areas); $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>"Integrated areas"); $groups{$group} -> make(is_xmu => 0, is_chi => 0, is_rsp => 0, is_qsp => 0, not_data => 1, bkg_e0 => 1, bkg_eshift => 0); push @{$groups{$group}->{titles}}, "Integrated areas from $$rhash{xmin} to $$rhash{xmax}"; foreach my $t (@titles) { push @{$groups{$group}->{titles}}, $t }; $groups{$group} -> put_titles(); $groups{$group} -> make(file => "Integrated areas"); my @save = ($plot_features{emin}, $plot_features{emax}); ($plot_features{emin}, $plot_features{emax}) = (0, $i); $groups{$group} -> plotE('em',$dmode,\%plot_features, \@indicator); ($plot_features{emin}, $plot_features{emax}) = @save; ## and display it ++$line_count; $groups{$group} -> make(line=>$line_count); fill_skinny($list, $group, 1); }; $top -> Unbusy; }; ## END OF DIFFERENCE SPECTRA SUBSECTION ########################################################################################## ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/main_window.pl��������������������������������������������������������0000644�0001750�0001750�00000013360�11041416116�020157� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2008 Bruce Ravel ## ## This section of the code contains the subroutine for dealing with ## the Group list in the skinny frame sub fill_skinny { my ($list, $item, $is_file, $dont_set) = @_; my $list_canvas = ($list->children())[0]; #my ($group, $label) = group_name($item); my ($group, $label) = ($groups{$item}->{group}, $groups{$item}->{label}); my $vio = $config{colors}{marked}; ## begin drawing widgets on the skinny canvas ## the values for widget placement were determined by trial and error my $step = $config{list}{real_y}; # see delete_group in group_ops.pl my ($cx, $cy, $tx, $ty) = ($config{list}{real_x1}.'c', sprintf("%4.2fc",1.1+$step*$line_count), $config{list}{real_x2}.'c',, sprintf("%4.2fc",1.1+$step*$line_count)); ($is_file) and ($marked{$group} = 0); ++$group_count; my $tag = sprintf("line_%d", $group_count); # checkbutton for marking groups $groups{$item}->make(bindtag=>$tag); my $checkbutton; if ($is_file) { $checkbutton = $list -> Checkbutton(-selectcolor=>$vio, -variable => \$marked{$group},); } else { $checkbutton = $list -> Frame(qw/-width 18p -height 10p -borderwidth 0/); }; my $check = $list -> createWindow($cx, $cy, -anchor=>'e', -window => $checkbutton); ## change text size/color unless passing over the current group ## (this works because the text has only one tag associated with it, ## which is the first item in the list returned by the itemcget method. ## Take care not to undo the orange group. The rectangle is below the text. my @bold = (-fill => $config{colors}{activehighlightcolor}, ); my @normal = (-fill => $config{colors}{foreground}, ); my @rect_in = (-fill => $config{colors}{activebackground}, -outline=>$config{colors}{activebackground}); my @rect_out = (-fill => $config{colors}{background}, -outline=>$config{colors}{background}); $list -> bind($tag, '<Any-Enter>'=>sub{my $this = shift; return if not exists($groups{$current}->{bindtag}); $this->configure(-cursor => $mouse_over_cursor); if ($this->itemcget('current', '-tags')->[0] ne $groups{$current}->{bindtag}) { #$this->itemconfigure('current', @bold ); my $x = $this->find(below=>'current'); $this->itemconfigure($x, @rect_in,); } }); $list -> bind($tag, '<Any-Leave>'=>\&Leave); ## sub{my $this = shift; ## return if not exists($groups{$current}->{bindtag}); ## if ($this->itemcget('current', '-tags')->[0] ne $groups{$current}->{bindtag}) { ## my $x = $this->find(below=>'current'); ## $this->itemconfigure($x, @rect_out,); ## }; ## } ## this rectangle is colored to indicate the selected group ## write the name of the group over the rectangle my $text = $list -> createText($tx, $ty, -anchor=>'w', -text=>$label, -tags=>$tag, -font => $config{fonts}{med}); ## see set_properties for how this rectangle is managed my $rect = $list -> createRectangle($list->bbox($text), #$tx1, $ty1, $tx2, $ty2, -width=>5, -fill=>$config{colors}{background}, -outline=>$config{colors}{background}); $list_canvas->raise($text, $rect); ## set a few features of the data object that Athena uses to display ## the data $groups{$group} -> make(check=>$check, rect=>$rect, text=>$text, checkbutton=>$checkbutton); ## deal with the element and edge symbols if (not $reading_project) { if ($groups{$group}->{is_pixel}) { $groups{$group} -> make(bkg_z=>'H', fft_edge=>'K',); } elsif ($groups{$group}->{not_data}) { 1; } elsif (lc($groups{$group}->{bkg_z}) eq 'h') { my ($sym, $edg) = find_edge($groups{$group}->{bkg_e0}); $groups{$group} -> make(bkg_z=>$sym, fft_edge=>$edg,); }; ## adjust e0 if configured for half-step, zero crossing, or atomic if ($config{bkg}{e0} eq 'fraction') { $groups{$group} -> dispatch_bkg($dmode); set_edge($group, 'fraction'); } elsif ($config{bkg}{e0} eq 'zero') { $groups{$group} -> dispatch_bkg($dmode); set_edge($group, 'zero'); } elsif ($config{bkg}{e0} eq 'atomic') { Echo("Cannot fetch atomic e0 values."), return unless $absorption_exists; $groups{$group} -> dispatch_bkg($dmode); set_edge($group, 'atomic'); }; set_edge_peak($group) if ( $config{bkg}{ledgepeak} and get_Z($config{bkg}{ledgepeak}) and (get_Z($groups{$group}->{bkg_z}) > get_Z($config{bkg}{ledgepeak})) and ($groups{$group}->{fft_edge} =~ m{l[23]}i) ); }; $groups{$group} -> make(bkg_eshift=>0) unless ($groups{$group}->{bkg_eshift} =~ /-?(\d+\.?\d*|\.\d+)/); $groups{$group} -> make(bkg_nclamp => $config{bkg}{nclamp}, bkg_tie_e0 => 0, bkg_former_e0 => $groups{$group}->{bkg_e0}); ## adjust view so this one is showing push @skinny_list, $check, $rect, $text; my $h = ($list->bbox(@skinny_list))[3] + 5; if ($h > 200) { $list -> configure(-scrollregion=>['0', '0', '200', $h]); $list -> yview('moveto', 1); }; ## mouse bindings in the groups list #$list -> bind($tag, '<Double-Button-1>' => sub{set_properties($group, 0); &get_new_name;}); $list -> bind($tag, '<Double-Button-1>' => sub{set_properties(1, $group, 0); $list_canvas->focus; &get_new_name;}); $list -> bind($tag, '<1>' => [\&set_properties, $group, 0]); $list -> bind($tag, '<2>' => sub{$marked{$group} = !$marked{$group}}); ($is_file) and $list -> bind($tag, '<3>' => [\&GroupsPopupMenu, $group, Ev('X'), Ev('Y')]); ## finally, fill parameters into the fat canvas set_properties(1, $group, 0) unless $dont_set; project_state(0); }; ## END OF GROUP LIST SUBSECTION ########################################################################################## ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/keys.pl���������������������������������������������������������������0000644�0001750�0001750�00000114223�10700726204�016622� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## key bindings sub set_key_data { %key_data = (File => { a001 => ["Open file", sub{read_file(0)}, "any", 'Ctrl-o'], a004 => ["Open many files", sub{read_file(1)}, "any", 'Alt-o'], a008 => ["Open most recent file", sub{read_file(0, $mru{mru}{1})}, "any"], a011 => ["Open second most recent file", sub{read_file(0, $mru{mru}{2})}, "any"], a014 => ["Open third most recent file", sub{read_file(0, $mru{mru}{3})}, "any"], a018 => ["Open fourth most recent file", sub{read_file(0, $mru{mru}{4})}, "any"], a021 => ["Open URL", \&fetch_url, "any"], a024 => ["Save entire project", sub{&save_project('all quick')}, "any", 'Ctrl-s'], a028 => ["Save entire project as", sub{&save_project('all')}, "any"], a031 => ["Save marked groups as a project" , sub{&save_project('marked')}, "any"], a033 => ['Prompt for save space', sub{&dispatch_space('save')}, "any"], a034 => ['Save mu(E)', sub{save_chi('e')}, "any"], a038 => ['Save norm(E)', sub{save_chi('n')}, "any"], a041 => ['Save deriv(E)', sub{save_chi('d')}, "any"], a044 => ['Save chi(k)', sub{save_chi('k')}, "any"], a048 => ['Save chi(R)', sub{save_chi('R')}, "any"], a051 => ['Save chi(q)', sub{save_chi('q')}, "any"], a054 => ["Save marked groups as mu(E)", sub{save_marked('e')}, "any"], a058 => ["Save marked groups as norm(E)", sub{save_marked('n')}, "any"], a061 => ["Save marked groups as deriv(E)", sub{save_marked('d')}, "any"], a064 => ["Save marked groups as chi(k)", sub{save_marked('k')}, "any"], a068 => ["Save marked groups as |chi(R)|", sub{save_marked('rm')}, "any"], a071 => ["Save marked groups as Re[chi(R)]", sub{save_marked('rr')}, "any"], a074 => ["Save marked groups as Im[chi(R)]", sub{save_marked('ri')}, "any"], a078 => ["Save marked groups as |chi(q)|", sub{save_marked('qm')}, "any"], a081 => ["Save marked groups as Re[chi(q)]", sub{save_marked('qr')}, "any"], a084 => ["Save marked groups as Im[chi(q)]", sub{save_marked('qi')}, "any"], #a088 => #["Close project", sub{reset_window($which_showing, $fat_showing) # unless ($fat_showing eq 'normal'); # delete_many($list, $dmode, 0)}, "any", 'Ctrl-w'], a091 => ['Quit', \&quit_athena, "any", 'Ctrl-q'], }, Edit => { a001 => ["Display Ifeffit buffer", sub{raise_palette('ifeffit'); $top->update;}, "any", 'Ctrl-1'] , a004 => ["Show group's titles", sub{raise_palette('titles'); $top->update;}, "any", 'Ctrl-2'], a008 => ["Edit data as text", \&setup_data, "any", 'Ctrl-3'], a011 => ["Show group's arrays", sub{Echo('No data!'), return unless ($current); raise_palette('ifeffit'); return if ($current eq "Default Parameters"); $setup->dispose("show \@group $current\n", $dmode); $top->update}, "any"], a014 => ["Show all strings", sub{raise_palette('ifeffit'); $setup->dispose("show \@strings\n", $dmode); $top->update}, "any"], a018 => ["Show all macros", sub{raise_palette('ifeffit'); $setup->dispose("show \@macros\n", $dmode); $top->update}, "any"], a021 => ["Display echo buffer", sub{raise_palette('echo'); $top->update;}, "any", 'Ctrl-4'], a024 => ["Record a macro", sub{raise_palette('macro'); $top->update;}, "any", 'Ctrl-5'], a028 => ["Load a macro" , \&load_macro, "any"], a031 => ["Write in project journal", sub{raise_palette('journal'); $top->update;}, "any", 'Ctrl-6'], a034 => ["Write an Excel report (all groups)", sub{&report_excel('all')}, "any"], a038 => ["Write an Excel report (marked groups)", sub{&report_excel('marked')}, "any"], a041 => ["Write a CSV report (all groups)", sub{&report_csv('all')}, "any"], a044 => ["Write a CSV report (marked groups)", sub{&report_csv('marked')}, "any"], a048 => ["Write an ascii report (all groups)", sub{&report_ascii('all')}, "any"], a051 => ["Write an ascii report (marked groups)", sub{&report_ascii('marked')}, "any"], }, Group => { a001 => ["Copy group", \©_group, "any", 'Ctrl-y'], a004 => ["Make detector groups", \&make_detectors, "any"], a008 => ["Make background group", \&make_background, "any"], a011 => ["Change group label", \&get_new_name, "any", 'Ctrl-l'], a014 => ["Remove group", sub{delete_group($list, $dmode);}, "any"], a018 => ["Identify group's record type", \&identify_group, "any"], a021 => ["Move group up", \&group_up, "any", 'Alt-k'], a024 => ["Move group down", \&group_down, "any", 'Alt-j'], a028 => ["Remove marked groups", sub{delete_many($list, $dmode, 1)}, "any"], a031 => ["Set all groups' values to the current", sub{Echo('No data!'), return unless ($current); Echo("Parameters for all groups reset to \`$current\'"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next if ($x eq $current); $groups{$x}->set_to_another($groups{$current}); set_properties(1, $x, 0); } ; set_properties(1, $orig, 0); Echo(@done);}, "any"], a034 => ["Set all marked groups' values to the current", sub{Echo('No data!'), return unless ($current); Echo("Parameters for all marked groups reset to \`$current\'"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next if ($x eq $current); next unless ($marked{$x}); $groups{$x}->set_to_another($groups{$current}); set_properties(1, $x, 0); } ; set_properties(1, $orig, 0); Echo(@done);}, "any"], a038 => ["Set current groups' values to their defaults", sub{Echo('No data!'), return unless ($current); my @keys = grep {/^(bft|bkg|fft)/} (keys %widget); set_params('def', @keys); set_properties(1, $current, 0); Echo("Reset all values for this group to their defaults");}, "any"], a041 => ["Reset E0 for this group", sub{set_edge($current, 'edge')}, "any"], a044 => ["Set E0 to a set fraction of the edge step", sub{set_edge($current, 'fraction')}, "any"], a048 => ["Set E0 to atomic value", sub{set_edge($current, 'atomic')}, "any"], }, Plot => { a0001 => ['Prompt for space for plotting current group', sub{&dispatch_space('plot_current')}, "any"], a0005 => ['Prompt for space for plotting marked groups', sub{&dispatch_space('plot_marked')}, "any"], a001 => ['Plot merge+standard deviation', sub{my $group = $groups{$current}->{group}; my $space = $groups{$current}->{is_merge}; &plot_merge($group, $space);}, "any"], a004 => ['Plot chi(E)', sub{my $str = 'k' . $plot_features{k_w} . 'e'; $groups{$current}->plotk($str,$dmode,\%plot_features, \@indicator) }, "any"], a008 => ['Plot chi(E), marked', sub{my $str = $plot_features{k_w} . 'e'; $groups{$current}->plot_marked($str,$dmode,\%groups, \%marked, \%plot_features, $list, \@indicator) }, "any"], a011 => ['Zoom', \&zoom, "any", 'Ctrl-='], a014 => ['Unzoom', sub{&replot('replot')}, "any", 'Ctrl--'], a018 => ['Cursor', \&cursor, "any", 'Ctrl-.'], ## save last plot as an image a021 => ['Print last plot', sub{&replot('print')}, "any", 'Ctrl-p'], ##a024 => ##['Detach plot buttons', \&detach_plot, "any"], }, Mark => { a001 => ['Mark all groups', sub{mark('all')}, "any", 'Ctrl-a'], a004 => ['Invert marks', sub{mark('toggle')}, "any", 'Ctrl-i'], a008 => ['Clear all marks', sub{mark('none')}, "any", 'Ctrl-u'], a011 => ["Toggle this group's mark", sub{mark('this')}, "any", 'Ctrl-t'], a014 => ["Mark regex", sub{mark('regex')}, "any", 'Ctrl-r'], a017 => ["Unmark regex", sub{mark('unregex')}, "any"], }, Data => { a011 => ["Open calibration dialog", \&calibrate, "normal"], a012 => {"Calibrate" =>{ a010 => ['Select a point', sub{$widget{calib_select} ->invoke()}, "calibration"], a020 => ['Replot', sub{$widget{calib_replot} ->invoke()}, "calibration"], a030 => ['Calibrate', sub{$widget{calib_calibrate}->invoke()}, "calibration"], }, }, a031 => ['Open deglitching dialog', \°litch_palette, "normal"], a032 => {"Deglitch" =>{ a010 => ["Choose a point", sub{$widget{deg_single}->invoke()}, "deglitching"], a020 => ["Remove a point", sub{$widget{deg_point} ->invoke()}, "deglitching"], a030 => ["Replot", sub{$widget{deg_replot}->invoke()}, "deglitch"], a040 => ["Remove glitches", sub{$widget{deg_remove}->invoke()}, "deglitching"], }, }, a051 => ['Open truncation dialog', \&truncate_palette, "normal"], a052 => {"Truncate" =>{ a010 => ["Replot", sub{$widget{trun_replot} ->invoke()}, "truncation"], a020 => ["Truncate", sub{$widget{trun_truncate}->invoke()}, "truncation"], }, }, a071 => ['Open smoothing dialog', \&smooth, "normal"], a072 => {"Smooth" =>{ a010 => ["Choose iterative smoothing", sub{$widget{sm_it_button}->invoke()}, "smoothing"], a020 => ["Choose Fourier filter smoothing", sub{$widget{sm_ff_button}->invoke()}, "smoothing"], a030 => ["Plot data and smoothed spectrum", sub{$widget{sm_plot}->invoke()}, "smoothing"], a040 => ["Put smoothed data into a group", sub{$widget{sm_save}->invoke()}, "smoothing"], }, }, a900 => ['How many spline knots?', \&nknots, "any"], }, Align => { a011 => ['Align scans', sub{&align_two($config{align}{align_default})}, "normal"], a012 => {"Align" =>{ a010 => ["Auto align", sub{$widget{align_auto} ->invoke()}, "alignment"], a020 => ["Replot", sub{$widget{align_replot} ->invoke()}, "alignment"], a030 => ["plus 5", sub{$widget{align_plus5} ->invoke()}, "alignment"], a040 => ["minus 5", sub{$widget{align_minus5} ->invoke()}, "alignment"], a050 => ["plus 1", sub{$widget{align_plus1} ->invoke()}, "alignment"], a060 => ["minus 1", sub{$widget{align_minus1} ->invoke()}, "alignment"], a070 => ["plus 1/2", sub{$widget{'align_plus0.5'} ->invoke()}, "alignment"], a080 => ["minus 1/2", sub{$widget{'align_minus0.1'}->invoke()}, "alignment"], a090 => ["plus 1/10", sub{$widget{'align_plu0.1'} ->invoke()}, "alignment"], a100 => ["minus 1/10", sub{$widget{'align_minus0.1'}->invoke()}, "alignment"], a110 => ["Restore value", sub{$widget{align_restore} ->invoke()}, "alignment"], } }, a071 => ["Calibrate dispersive XAS", \&pixel, "normal"], a072 => {"Dispersive XAS" => { a010 => ["Refine alignment parameters", sub{$widget{pixel_refine} ->invoke()}, "pixel"], a020 => ["Toggle constraint button", sub{$widget{pixel_constrain} ->invoke()}, "pixel"], a030 => ["Reset offset", sub{$widget{pixel_linear_button} ->invoke()}, "pixel"], a040 => ["Replot standard and pixel data", sub{$widget{pixel_replot} ->invoke()}, "pixel"], a050 => ["Make data group", sub{$widget{pixel_make} ->invoke()}, "pixel"], a060 => ["Convert all marked pixel groups", sub{$widget{pixel_all} ->invoke()}, "pixel"], }, }, }, Merge => { a001 => ['Prompt for merge space', sub{&dispatch_space('merge')}, "normal"], a005 => ['Merge marked data in chi(k)', sub{&merge_groups('k')}, "normal"], a010 => ['Merge marked data in norm(E)', sub{&merge_groups('n')}, "normal"], a015 => ['Merge marked data in mu(E)', sub{&merge_groups('e')}, "normal"], a020 => ['Merge marked data in chi(R)', sub{&merge_groups('r')}, "normal"], a025 => ['Merge marked data in chi(q)', sub{&merge_groups('q')}, "normal"], }, Diff => { a001 => ['Prompt for difference spectrum space', sub{&dispatch_space('difference')}, "normal"], a005 => ['Open difference spectra dialog: norm(E)', sub{&difference('n')}, "normal"], a010 => ['Open difference spectra dialog: chi(k)', sub{&difference('k')}, "normal"], a015 => ['Open difference spectra dialog: mu(E)', sub{&difference('e')}, "normal"], a020 => ['Open difference spectra dialog: chi(R)', sub{&difference('r')}, "normal"], a025 => ['Open difference spectra dialog: chi(q)', sub{&difference('q')}, "normal"], a030 => {"Difference Spectra" => { a010 => ["Integrate", sub{$widget{diff_integrate}->invoke()}, "difference spectrum"], a020 => ["Replot", sub{$widget{diff_replot}->invoke()}, "difference spectrum"], a030 => ["Make difference group", sub{$widget{diff_save}->invoke()}, "difference spectrum"], a040 => ["Make difference groups from all marked groups", sub{$widget{diff_savemarked}->invoke()}, "difference spectrum"], a050 => ["Toggle Integrate? button", sub{$widget{diff_savemarkedi}->invoke()}, "difference spectrum"], }, }, }, Analysis => { a021 => ['Open log-ratio dialog', \&log_ratio, "normal"], a022 => {"Log-Ratio" => { a010 => ["Fit", sub{$widget{lr_fit} ->invoke()}, "log ratio"], a020 => ["Plot log-ratio", sub{$widget{lr_lr} ->invoke()}, "log ratio"], a030 => ["Plot phase difference", sub{$widget{lr_pd} ->invoke()}, "log ratio"], a040 => ["Save ratio data", sub{$widget{lr_save} ->invoke()}, "log ratio"], a050 => ["Write log file", sub{$widget{lr_log} ->invoke()}, "log ratio"], a060 => ["Plot in k", sub{$widget{lr_plotk}->invoke()}, "log ratio"], a070 => ["Plot in R", sub{$widget{lr_plotr}->invoke()}, "log ratio"], a080 => ["Plot in q", sub{$widget{lr_plotq}->invoke()}, "log ratio"], }, }, a041 => ['Open peak fitting dialog', \&peak_fit, "normal"], a042 => {"Peak fit" => { a010 => ["Toggle components button", sub{$widget{peak_components}->invoke()}, "peak fitting"], a020 => ["Toggle centroids button", sub{$widget{peak_show} ->invoke()}, "peak fitting"], a030 => ["Fit and plot", sub{$widget{peak_fit} ->invoke()}, "peak fitting"], a040 => ["Reset amplitudes and widths", sub{$widget{peak_reset} ->invoke()}, "peak fitting"], a050 => ["Save best fit function as a data group",sub{$widget{peak_save} ->invoke()}, "peak fitting"], a060 => ["Write a log file", sub{$widget{peak_log} ->invoke()}, "peak fitting"], }, }, a051 => ['Open linear combination fitting dialog', \&lcf, "normal"], a052 => {"Linear combination fit" => { a010 => ["Fit", sub{$widget{lcf_fit}->invoke()}, "linear combination fitting"], a020 => ["Plot data and fit", sub{$widget{lcf_plot}->invoke()}, "linear combination fitting"], a030 => ["Write a report", sub{$widget{lcf_report}->invoke()}, "linear combination fitting"], a040 => ["Save fit as a group", sub{$widget{lcf_group}->invoke()}, "linear combination fitting"], a050 => ["Reset", sub{$widget{lcf_reset}->invoke()}, "linear combination fitting"], a060 => ["Toggle linear background", sub{$widget{lcf_linear}->invoke()}, "linear combination fitting"], }, }, }, ## Add key binding data for your new analysis chore ## here # a091 => # ['Open foobarication dialog', \&foobaricate, "normal"], # a092 => # {"Foobaricate" => # { # a005 => ["Do one thing", \&sub_ref1, "demo"], # a010 => ["Do another thing", \&sub_ref2, "demo"], # }, # }, Settings => { a005 => ['Swap panels', \&swap_panels, "any", 'Ctrl-/'], a010 => ["Purge web download cache", \&purge_web_cache, "any"], a031 => ["Edit preferences", \&prefs, "normal"], a032 => {Preferences => { a010 => ["Save all parameters to Athena's defaults", sub{$widget{prefs_all} ->invoke()}, "preferences"], a020 => ["Apply changes to this session", sub{$widget{prefs_apply} ->invoke()}, "preferences"], a030 => ["Save changes for future sessions", sub{$widget{prefs_future} ->invoke()}, "preferences"], }, }, }, Help => { a010 => ['Document', sub{pod_display("index.pod")}, "any", 'Ctrl-m'], a020 => ['Import a demo projects', \&read_demo, "normal"], a030 => ['Show a hint', \&show_hint, "any", 'Ctrl-h'], a040 => ['About Ifeffit', sub{Echo("Using Ifeffit ". Ifeffit::get_string("\$&build"))}, "any"], a050 => ['About Athena', sub{Echo($About)}, "any"], a060 => ["Check Ifeffit's memory usage", sub{$groups{"Default Parameters"} -> memory_check($top, \&Echo, \%groups, $max_heap, 1, 0)}, "any"], }, ); ## open FOO, ">foo"; ## $Data::Dumper::Indent = 2; ## $Data::Dumper::Deparse=1; ## print FOO Data::Dumper->Dump([\%key_data], [qw(*key_data)]); ## $Data::Dumper::Indent = 0; ## close FOO; }; sub key_bindings { my %keys_params = (); $keys_params{save} = 0; $keys_params{modifier} = 'control'; $keys_params{modifier_label} = "Ctrl-$config{general}{user_key}"; $fat_showing = 'keys'; $hash_pointer = \%keys_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $keys = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$keys -> packPropagate(0); $which_showing = $keys; $keys -> Label(-text=>"Edit Key Bindings", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); $keys -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{ if ($keys_params{save}) { my $message = "Do you want to save your key bindings for future sessions?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: save key bindings?', -buttons => ['Yes', 'No'], -default_button => 'Yes',); my $response = $dialog->Show(); &keys_save if ($response eq 'Yes'); }; &reset_window($keys, "key bindings", 0)} ) -> pack(-side=>'bottom', -fill=>'x'); $keys -> Button(-text=>'Document section: key bindings', @button_list, -command=>sub{pod_display("ui::keys.pod")},) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); my $labframe = $keys -> LabFrame(-label=>'All functions', -labelside=>'acrosstop') -> pack(-side=>'top', -expand=>1, -fill=>'both'); my $tree; $tree = $labframe -> Scrolled('Tree', -scrollbars => 'se', -width => 45, -background => $config{colors}{hlist}, -browsecmd => sub{&keys_browse($tree, \%keys_params)} ) -> pack(-expand=>1, -fill=>'both'); $tree->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $tree->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); my $frame = $keys -> Frame(-relief=>'flat') -> pack(-side=>'top'); $frame -> Label(-text=>'Category: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e', -columnspan=>3); $frame -> Label(-text=>' ', -width=>35, -justify=>'left', -textvariable=>\$keys_params{category}) -> grid(-row=>0, -column=>3, -sticky=>'e', -columnspan=>2); $frame -> Label(-text=>'Valid when showing: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e', -columnspan=>3); $frame -> Label(-text=>' ', -width=>35, -justify=>'left', -textvariable=>\$keys_params{valid}) -> grid(-row=>1, -column=>3, -sticky=>'e', -columnspan=>2); $frame -> Label(-text=>'Description: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e', -columnspan=>3); $frame -> Label(-text=>' ', -width=>35, -justify=>'left', -textvariable=>\$keys_params{descr}) -> grid(-row=>2, -column=>3, -sticky=>'e', -columnspan=>2); $frame -> Label(-text=>'Bound to: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>0, -sticky=>'e', -columnspan=>3); $frame -> Label(-text=>' ', -width=>35, -justify=>'left', -textvariable=>\$keys_params{bound}) -> grid(-row=>3, -column=>3, -sticky=>'e', -columnspan=>2); $frame -> Label(-text=>'Key: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>4, -column=>0, -sticky=>'e'); $widget{keys_modifier} = $frame -> Optionmenu(-font=>$config{fonts}{small}, -textvariable => \$keys_params{modifier_label}, -width=>12, -borderwidth=>1, -state=>'disabled') -> grid(-row=>4, -column=>1); foreach my $i ("Ctrl-$config{general}{user_key}", "Alt-$config{general}{user_key}") { $widget{keys_modifier} -> command(-label => $i, -command=>sub{ $keys_params{modifier_label} = $i; $keys_params{modifier} = ($i =~ /^Ctrl/) ? 'control' : 'meta'; }) }; $widget{keys_key} = $frame -> KeyEntry(-width => 3, -justify => 'center', -font => $config{fonts}{fixed} -state => 'disabled',) -> grid(-row=>4, -column=>2, -sticky=>'w'); $widget{keys_bindit} = $frame -> Button(-text=>"Bind it!", @button_list, -state => 'disabled', -command=>sub{&keys_bind($tree, \%keys_params)}) -> grid(-row=>4, -column=>3, -sticky=>'e', -padx=>2); $widget{keys_unbind} = $frame -> Button(-text=>"Unbind", @button_list, -state => 'disabled', -command=>sub{&keys_unbind($tree, \%keys_params)}) -> grid(-row=>4, -column=>4, -sticky=>'w', -padx=>2); $frame -> Button(-text=>"Show all bindings", @button_list, -command=>\&keys_show_all) -> grid(-row=>5, -column=>0, -columnspan=>5, -sticky=>'ew'); #$frame -> Button(-text=>"Apply key bindings to current session", @button_list, # -command=>[\&Echo, "Apply."]) # -> grid(-row=>6, -column=>0, -columnspan=>4, -sticky=>'ew'); $widget{keys_save} = $frame -> Button(-text=>"Save key bindings for future sessions", @button_list, -command=>\&keys_save, -state=>'disabled') -> grid(-row=>7, -column=>0, -columnspan=>5, -sticky=>'ew'); $frame -> Button(-text=>"Clear all key bindings", @button_list, -command=>\&keys_clear) -> grid(-row=>8, -column=>0, -columnspan=>5, -sticky=>'ew'); &keys_fill_tree($tree, \%keys_params); }; ## the way the tree paths are chosen, infoAnchor can be split on the ## dots to yield the hash keys that get to the commands in %key_data sub keys_fill_tree { my $tree = $_[0]; foreach my $p (qw(File Edit Group Plot Mark Data Align Merge Diff Analysis Settings Help)) { $tree -> add($p, -text=>$p, -data=>'category'); foreach my $first (sort keys %{$key_data{$p}}) { if (ref($key_data{$p}->{$first}) eq 'ARRAY') { ## these are commands in the menubar menus ## $this is a concatination of the hash keys needed to get to ## this command my $this = join(".", $p, $first); $tree -> add($this, -text=>$key_data{$p}->{$first}->[0], -data=>$key_data{$p}->{$first}); $tree -> setmode($this, 'none'); } elsif (ref($key_data{$p}->{$first}) eq 'HASH') { ## these are commands on the various data processing views foreach my $second (sort keys %{$key_data{$p}->{$first}}) { my $this = join(".", $p, $first); $tree -> add($this, -text=>$second, -data=>'category'); foreach my $third (sort keys %{$key_data{$p}->{$first}->{$second}}) { ## $child is a concatination of the hash keys needed to ## get to this command my $child = join(".", $p, $first, $third); $tree -> add($child, -text=>$key_data{$p}->{$first}->{$second}->{$third}->[0], -data=>$key_data{$p}->{$first}->{$second}->{$third}); $tree -> setmode($child, 'none'); }; $tree -> setmode($this, 'close'); $tree -> close($this); }; }; }; $tree -> setmode($p, 'close'); $tree -> close($p); }; $tree->autosetmode(); }; sub keys_browse { my ($tree, $rhash) = @_; my $this = $tree->infoAnchor; $widget{keys_key} -> delete(0, 'end'); unless ($this) { # clicking on [+] button $$rhash{category} = ""; $$rhash{descr} = ""; $$rhash{function} = ""; $$rhash{valid} = ""; $$rhash{bound} = ""; map { $widget{'keys_'.$_} -> configure(-state=>'disabled') } (qw(bindit unbind key modifier)); return; }; my $data = $tree->infoData($this); if (ref($data) eq 'ARRAY') { # this is a command my @list = split(/\./, $this); if ($#list == 1) { $$rhash{category} = $list[0]; } else { ## the ugly thing at the end of the next line is to pull the ## name of the sub-branch out of the %key_data data structure $$rhash{category} = $list[0] . ' -> ' . (keys %{$key_data{$list[0]}->{$list[1]}})[0]; }; $$rhash{descr} = $$data[0]; $$rhash{function} = $$data[1]; $$rhash{valid} = $$data[2] . " view"; $$rhash{bound} = $$data[3] || ""; foreach my $k (keys %{$config{controlkeys}}) { if ($config{controlkeys}{$k} eq $this) { if ($$rhash{bound}) { $$rhash{bound} .= " Ctrl-$config{general}{user_key} $k"; } else { $$rhash{bound} = "Ctrl-$config{general}{user_key} $k"; }; }; }; foreach my $k (keys %{$config{metakeys}}) { if ($config{metakeys}{$k} eq $this) { if ($$rhash{bound}) { $$rhash{bound} .= " Alt-$config{general}{user_key} $k"; } else { $$rhash{bound} = "Alt-$config{general}{user_key} $k"; }; }; }; map { $widget{'keys_'.$_} -> configure(-state=>'normal') } (qw(bindit unbind key modifier)); } else { # category header $$rhash{category} = (split(/\./, $this))[0]; $$rhash{descr} = ""; $$rhash{function} = ""; $$rhash{valid} = ""; $$rhash{bound} = ""; map { $widget{'keys_'.$_} -> configure(-state=>'disabled') } (qw(bindit unbind key modifier)); }; }; sub keys_bind { my ($tree, $rhash) = @_; my $key = $widget{keys_key} -> get(); return if ($key =~ /^\s+$/); my $modifier = $$rhash{modifier}; my $mod = substr(uc($modifier), 0, 1); my $val = $tree -> infoAnchor; $config{$modifier.'keys'}{$key} = $val; $widget{keys_save} -> configure(-state=>'normal'); $$rhash{save} = 1; $tree -> KeyboardBrowse; $widget{keys_key} -> insert('end', $key); Echo("Bound $mod, - $key to \"$$rhash{descr}\""); }; sub keys_unbind { my ($tree, $rhash) = @_; my $key = $widget{keys_key} -> get(); return if ($key =~ /^\s*$/); my $modifier = $$rhash{modifier}; Error("$modifier-, $key is not bound to a function"), return unless exists $config{$modifier.'keys'}{$key}; delete $config{$modifier.'keys'}{$key}; $widget{keys_save} -> configure(-state=>'normal'); $$rhash{save} = 1; $tree -> KeyboardBrowse; $widget{keys_key} -> insert('end', $key); my $mod = ($modifier eq 'control') ? "C" : "A"; Echo("Removed binding to $mod-, $key"); }; sub keys_clear { foreach my $k (keys %{$config{controlkeys}}) { delete $config{controlkeys}{$k}; }; foreach my $k (keys %{$config{metakeys}}) { delete $config{metakeys}{$k}; }; Echo("Erase all bound keys for the current session."); }; sub keys_show_all { my $message = "The following key sequences have been bound:\n\n"; my $count = 0; foreach my $k (sort keys %{$config{controlkeys}}) { my @list = split(/\./, $config{controlkeys}{$k}); my $category; if ($#list == 1) { $category = join(' -> ', $list[0], $key_data{$list[0]}->{$list[1]}->[0]); } else { ## the ugly thing at the end of the next line is to pull the ## name of the sub-branch out of the %key_data data structure my $branch = (keys %{$key_data{$list[0]}->{$list[1]}})[0]; $category = join(' -> ', $list[0], (keys %{$key_data{$list[0]}->{$list[1]}})[0], $key_data{$list[0]}->{$list[1]}->{$branch}->{$list[2]}->[0] ); }; $message .= " C $config{general}{user_key} - $k:\t$category\n"; ++$count; }; foreach my $k (sort keys %{$config{metakeys}}) { my @list = split(/\./, $config{metakeys}{$k}); my $category; if ($#list == 1) { $category = join(' -> ', $list[0], $key_data{$list[0]}->{$list[1]}->[0]); } else { ## the ugly thing at the end of the next line is to pull the ## name of the sub-branch out of the %key_data data structure my $branch = (keys %{$key_data{$list[0]}->{$list[1]}})[0]; $category = join(' -> ', $list[0], (keys %{$key_data{$list[0]}->{$list[1]}})[0], $key_data{$list[0]}->{$list[1]}->{$branch}->{$list[2]}->[0] ); }; $message .= " A $config{general}{user_key} - $k:\t$category\n"; ++$count; }; ($message = "There currently are no defined key bindings.") unless $count; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $message, -title => 'Athena: key bindings', -buttons => ['OK'], -default_button => 'OK',); my $response = $dialog->Show(); }; sub keys_save { my $rhash = $_[0]; rename $personal_rcfile, $personal_rcfile.".bak"; my $config_ref = tied %config; $config_ref -> WriteConfig($personal_rcfile); $$rhash{save} = 0; $widget{keys_save} -> configure(-state=>'disabled'); Echo("Saved key bindings to \"$personal_rcfile\""); }; sub keys_dispatch { my $modifier = $_[1]; #print join(" ", @_), $/; my $mod = ($modifier eq 'control') ? "C" : "A"; my $who = $top->focusCurrent; $multikey = ""; Echonow("$mod-$config{general}{user_key} - <<waiting for end of key sequence...>>"); $echo -> focus(); $echo -> grab; $echo -> waitVariable(\$multikey); $echo -> grabRelease; $who -> focus; ## my %nonalphanumerics = (period=>'.', ## comma=>',', ## bracketleft=>'[', ## bracketright=>']', ## semicolon=>';', ## colon=>':', ## equal=>'=', ## plus=>'+', ## minus=>'-', ## slash=>'/', ## apostrophe=>"\'", ## backslash=>"\\", ## grave=>'`', ## space=>' ', ## ); ## ($multikey = $nonalphanumerics{$multikey}) if exists $nonalphanumerics{$multikey}; Error("$mod-, - $multikey is not bound to a command"), return unless (exists $config{$modifier.'keys'}{$multikey}); ## need to translate $multikey for the non-alphanumerics my @id = split(/\./, $config{$modifier.'keys'}{$multikey}); my ($description, $function, $view); if ($#id == 1) { $description = $key_data{$id[0]}->{$id[1]}->[0]; $function = $key_data{$id[0]}->{$id[1]}->[1]; $view = $key_data{$id[0]}->{$id[1]}->[2]; } else { my $branch = (keys %{$key_data{$id[0]}->{$id[1]}})[0]; $description = $key_data{$id[0]}->{$id[1]}->{$branch}->{$id[2]}->[0]; $function = $key_data{$id[0]}->{$id[1]}->{$branch}->{$id[2]}->[1]; $view = $key_data{$id[0]}->{$id[1]}->{$branch}->{$id[2]}->[2]; }; ## check to make sure that this function can be called at this time. CHECKVIEW: { ($view eq "normal")and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the normal view"), return unless ($fat_showing eq "normal"); last CHECKVIEW; }; ($view eq "calibration") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the calibration view"), return unless ($fat_showing eq 'calibrate'); last CHECKVIEW; }; ($view eq "deglitching") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the deglitching view"), return unless ($fat_showing eq 'deglitch'); last CHECKVIEW; }; ($view eq "truncation") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the truncation view"), return unless ($fat_showing eq 'truncate'); last CHECKVIEW; }; ($view eq "smoothing") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the smoothing view"), return unless ($fat_showing eq 'smooth'); last CHECKVIEW; }; ($view eq "alignment") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the alignment view"), return unless ($fat_showing eq 'align'); last CHECKVIEW; }; ($view eq "difference spectrum") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the difference spectrum view"), return unless ($fat_showing eq 'diff'); last CHECKVIEW; }; ($view eq "log ratio") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the log ratio view"), return unless ($fat_showing eq 'lograt'); last CHECKVIEW; }; ($view eq "peak fitting") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the peak fitting view"), return unless ($fat_showing eq 'peakfit'); last CHECKVIEW; }; ($view eq "preferences") and do { Echo("$mod-, - $multikey aborted! \"$description\" can only be called in the preferences view"), return unless ($fat_showing eq 'prefs'); last CHECKVIEW; }; }; Echonow("$mod-, - $multikey ( $description )"); &$function; }; ## this is a generalized multiplexer for dispatching functions ## according to a space obtained from the keyboard. for example, one ## might bind "C-, m" to this function for prompting for a mergeing ## space. then the key chain "C-, m e" would merge the marked data in ## mu(E) sub dispatch_space { my $function = $_[0]; my $space; ## for merging and difference spectra, spaces are e=energy, ## n=normalize, k=chi(k), r=chi(R), q=chi(q) my $spaces = "enkrq"; ## saving current group also has d=derivative ($spaces = "endkrq") if ($function eq 'save'); ## plotting, dispatch these to the appropriate plotting functions if ($function =~ /^plot/) { &keyboard_plot if ($function eq 'plot_current'); keyboard_plot_marked if ($function eq 'plot_marked'); return; }; ## reuse the trick of giving the echo area the focus and capturing ## the next keystroke my $who = $top->focusCurrent; $multikey = ""; Echonow(ucfirst($function) . " in which space? [$spaces]"); $echo -> focus(); $echo -> grab; $echo -> waitVariable(\$multikey); $echo -> grabRelease; $who -> focus; Error("\"$multikey\" is not a $function space!"), return unless ($multikey =~ /[$spaces]/); FUNCTION: { &merge_groups($multikey), last FUNCTION if ($function eq 'merge'); &difference($multikey), last FUNCTION if ($function eq 'difference'); &save_chi($multikey), last FUNCTION if ($function eq 'save'); }; }; ## my $message = ""; ## ($message = "Merge data in ...") if ($function eq 'merge'); ## ($message = "Make difference spectra in ...") if ($function eq 'diff'); ## my $hint ="\n\nm n k r & q are keyboard shortcuts for the buttons below"; ## my $dialog = ## $top -> Dialog(-bitmap => 'question', ## -text => $message.$hint, ## -title => 'Athena: choose space', ## -buttons => [qw/mu(E) norm(E) chi(k) chi(R) chi(q) cancel/],); ## $dialog -> bind('<Key-m>' => ## sub{ (($dialog->children())[1]->children)[1] -> invoke }); ## $dialog -> bind('<Key-n>' => ## sub{ (($dialog->children())[1]->children)[2] -> invoke }); ## $dialog -> bind('<Key-k>' => ## sub{ (($dialog->children())[1]->children)[3] -> invoke }); ## $dialog -> bind('<Key-r>' => ## sub{ (($dialog->children())[1]->children)[4] -> invoke }); ## $dialog -> bind('<Key-q>' => ## sub{ (($dialog->children())[1]->children)[5] -> invoke }); ## my $response = $dialog->Show(); ## Echo("Aborted!"), return if ($response eq 'cancel'); ## ($space = 'm') if ($response eq 'mu(E)'); ## ($space = 'n') if ($response eq 'norm(E)'); ## ($space = 'k') if ($response eq 'chi(k)'); ## ($space = 'r') if ($response eq 'chi(R)'); ## ($space = 'q') if ($response eq 'chi(q)'); ## $message =~ s/\.\.\./$response/; ## Echonow($message); ## END OF KEY BINDINGS SUBSECTION ########################################################################################## �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/plot.pl���������������������������������������������������������������0000644�0001750�0001750�00000065236�10776470450�016652� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## Athena's interactions with the Ifeffit/PGPLOT plotting system. sub plot_merge { my ($group, $space) = @_; my $color = $plot_features{c1}; my $label = $groups{$group}->{label}; my $propsp = "color=$color, key=\"$label+std.dev.\", style=lines"; my $propsm = "color=$color, key=\"$label-std.dev.\", style=lines"; my $kstr = ($plot_features{k_w} eq 'w') ? 'kw' : 'k'.$plot_features{k_w}; my $kexp = ($plot_features{k_w} eq 'w') ? $groups{$group}->{fft_arbkw} : $plot_features{k_w}; my $yoffset = $groups{$group}->{plot_yoffset}; PLOT: { ($space eq 'k') and do { if ($config{merge}{plot} eq 'stddev') { $groups{$group} -> plotk($kstr,$dmode,\%plot_features, \@indicator); my $string = "plot($group.k, \"($group.chi+$group.stddev)*$group.k**$kexp+$yoffset\", $propsp)"; $groups{$group} -> dispose($string, $dmode); $string = "plot($group.k, \"($group.chi-$group.stddev)*$group.k**$kexp+$yoffset\", $propsm)"; $groups{$group} -> dispose($string, $dmode); } else { &plot_marked_k; }; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); last PLOT; }; ($space =~ /[end]/) and do { if ($config{merge}{plot} eq 'stddev') { my $str = ($space eq 'e') ? 'em' : 'emn'; $groups{$group} -> plotE($str,$dmode,\%plot_features, \@indicator); my $esh = $groups{$group}->{bkg_eshift}; my $suff = ($space eq 'e') ? 'xmu' : 'norm'; ($suff = "det") if ($space eq 'd'); ($groups{$group}->{is_nor}) and ($suff = 'xmu'); my $string = "plot($group.energy+$esh, \"$group.$suff+$group.stddev+$yoffset\", $propsp)"; $groups{$group} -> dispose($string, $dmode); $string = "plot($group.energy+$esh, \"$group.$suff-$group.stddev+$yoffset\", $propsm)"; $groups{$group} -> dispose($string, $dmode); } else { &plot_marked_e; }; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); last PLOT; }; ($space =~ /[rq]/) and do { if ($config{merge}{plot} eq 'stddev') { Echo("Plotting merge+std.dev. in R and q spaces does not work yet."); } elsif ($space eq 'r') { &plot_marked_r; $plotsel->raise('r') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); } elsif ($space eq 'q') { &plot_marked_q; $plotsel->raise('q') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); }; last PLOT; }; }; }; sub plot_i0 { my $plot_mu = $_[0]; $top -> Busy; my $with = ($plot_mu) ? " $groups{$current}->{label} and" : ""; my $how = ($plot_mu) ? " (scaled to the size of mu)" : " for $groups{$current}->{label}"; Echonow("Plotting$with I0$how ..."); my $plot = ($plot_mu) ? "plot" : "newplot"; my $title = ($plot_mu) ? "" : ",xlabel=\"energy (eV)\", ylabel=I0, title=\"I0 of $groups{$current}->{label}\""; my ($scale, $color) = ("", $config{plot}{c0}); my $i0 = $groups{$current}->{i0}; my $eshift = $groups{$current}->{bkg_eshift}; if ($plot_mu) { $groups{$current}->dispose("## plotting data and I0, scaled to the size of mu(E)\n", $dmode); $groups{$current}->plotE('em', $dmode, \%plot_features, \@indicator); $color = $config{plot}{c1}; $groups{$current}->dispose("set ___x = ceil($current.xmu) / ceil($i0)\n", $dmode); $scale = sprintf("%.6g*", abs(Ifeffit::get_scalar("___x"))); }; my $cmd = "$plot(\"$current.energy+$eshift\", $scale$i0, key=I0, color=$color,\n"; $cmd .= " " x length($plot) . " style=lines$title,\n"; my ($emin, $emax) = ($plot_features{emin}+$groups{$current}->{bkg_e0}, $plot_features{emax}+$groups{$current}->{bkg_e0}); $cmd .= " " x length($plot) . " xmin=$emin, xmax=$emax)\n"; $groups{$current}->dispose($cmd, $dmode); if ($indicator[0]) { my $eshift = $groups{$current}->{bkg_eshift}; $groups{$current}->dispose("set(i___ndic.y = $scale$i0, i___ndic.x = $current.energy+$eshift)"); my @x = Ifeffit::get_array("i___ndic.x"); my @y = Ifeffit::get_array("i___ndic.y"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$current}->{bkg_e0}); #print join("|", $not_data, $ymin, $ymax), $/; #(($ymin, $ymax) = ($plot_scale*$ymin, $plot_scale*$ymax)) if ($not_data); my $diff = $ymax-$ymin; $ymin -= $diff/20; $ymax += $diff/20; foreach my $i (@indicator) { last if ($i =~ /^0$/); next if ($i =~ /^1$/); next if (lc($i->[1]) =~ /[r\s]/); my $val = $i->[2]; ($val = $groups{$current}->k2e($val)+$groups{$current}->{bkg_e0}) if (lc($i->[1]) =~ /[kq]/); next if ($val < 0); $groups{$current}->plot_vertical_line($val, $ymin, $ymax, $dmode, "", 0, 0, 1) }; }; $last_plot='e'; $top -> Unbusy; Echonow("Plotting$with I0$how ... done!"); }; sub plot_i0_marked { my $plot = "newplot"; my $i = 0; my $title = ",xlabel=\"energy (eV)\", ylabel=I0, title=\"I0 of marked groups\""; my ($yn, $yx) = (1e10, -1e10); foreach my $k (&sorted_group_list) { next unless $marked{$k}; next unless $groups{$k}->{i0}; my $eshift = $groups{$k}->{bkg_eshift}; my $key = $groups{$k}->{label}; my $color = $config{plot}{"c".$i}; my ($emin, $emax) = ($plot_features{emin}+$groups{$k}->{bkg_e0}, $plot_features{emax}+$groups{$k}->{bkg_e0}); my $limits = ($plot eq "newplot") ? ",\n xmin=$emin, xmax=$emax" : ""; $groups{$current}->dispose("$plot(\"$k.energy+$eshift\", $groups{$k}->{i0}, key=$key, color=$color, style=lines$title$limits)\n", $dmode); $plot = "plot"; $title = ""; ++$i; ($i = 0) if ($i > 9); # wrap colors $groups{$k}->dispose("set(i___ndic.y = $groups{$k}->{i0}, set i___ndic.x = $current.energy+$eshift)"); my @x = Ifeffit::get_array("i___ndic.x"); my @y = Ifeffit::get_array("i___ndic.y"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$k}->{bkg_e0}); ($yn = $ymin) if ($ymin<$yn); ($yx = $ymax) if ($ymax>$yx); }; my $diff = $yx-$yn; $yn -= $diff/20; $yx += $diff/20; foreach my $i (@indicator) { last if ($i =~ /^0$/); next if ($i =~ /^1$/); next if (lc($i->[1]) =~ /[r\s]/); my $val = $i->[2]; ($val = $groups{$current}->k2e($val)+$groups{$current}->{bkg_e0}) if (lc($i->[1]) =~ /[kq]/); next if ($val < 0); $groups{$current}->plot_vertical_line($val, $yn, $yx, $dmode, "", 0, 0, 1) }; $last_plot='e'; }; sub redo_plot { Echo ("You have not yet plotted anything"), return unless $last_plot_params; my ($curr, $type, $sp, $str) = @$last_plot_params; SWITCH: { # dispatch plot request to the correct method $groups{$curr}->plot_marked($str,$dmode,\%groups,\%marked,\%plot_features, $list, \@indicator), last SWITCH if ($type eq 'marked'); $groups{$curr}->plotE($str,$dmode,\%plot_features, \@indicator), last SWITCH if ($sp eq 'e'); $groups{$curr}->plotk($str,$dmode,\%plot_features, \@indicator), last SWITCH if ($sp eq 'k'); $groups{$curr}->plotR($str,$dmode,\%plot_features, \@indicator), last SWITCH if ($sp eq 'r'); $groups{$curr}->plotq($str,$dmode,\%plot_features, \@indicator), last SWITCH if ($sp eq 'q'); }; }; sub replot { Echo('No data'), return unless $current; my $mode = $_[0]; # 0=replot, 1=write gif, 2=write ps, # 3=send to printer Echo("You have not yet plotted anything."), return 0 unless ($Ifeffit::Group::last_plot); my ($title, $suf, $dev); SWITCH: { ($mode eq 'replot') and do { $setup->dispose($Ifeffit::Group::last_plot, 1); Echo("Unzoomed."); return; }; ($mode =~ /(gif|png|ppm)/) and do { ($title, $suf, $dev) = ('Athena: '.uc($1).' file name', $1, $mode ); last SWITCH; }; ($mode =~ /ps/) and do { ($title, $suf, $dev) = ('Athena: Postscript file name', 'ps', $mode); last SWITCH; }; ($mode =~ /latex/) and do { ($title, $suf, $dev) = ('Athena: LaTeX picture mode file name', 'tex', $mode); last SWITCH; }; ($mode eq 'print') and do { ($title, $suf, $dev) = ('', 'ps', $config{general}{ps_device}); last SWITCH; }; ($title, $suf, $dev) = ('Athena: Image file name', 'img', $mode); }; my $path = $current_data_dir || Cwd::cwd; if ($mode eq 'print') { if ($is_windows) { Echo("Printing under Windows is not yet supported"); } else { ## this is alarmingly crufty! my $tmp = '...athena.tmp'; $setup->dispose("plot(device=\"$dev\", file=\"$tmp\")\n", 7); local $| = 1; Echo("Sending image to printer with " . $config{general}{print_spooler}); open OUT, "| ".$config{general}{print_spooler} or die "could not open pipe to ".$config{general}{print_spooler}."\n"; open IN, $tmp or die "could not open temp file for printing"; while (<IN>) { print OUT; }; close IN; close OUT; unlink $tmp; Echo("Image spooled."); }; return; } else { ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $types = [["$suf image files", $suf], ['All Files', '*'],]; my $file = $top -> getSaveFile(-defaultextension=>$suf, -filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"athena.$suf", -title => $title); if ($file) { ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\"."); return }; close F; my ($name, $path, $suffix) = fileparse($file); $current_data_dir = $path; Echo("saving image to $file"); $setup->dispose("plot(device=\"$dev\", file=\"$file\")\n", 7); #$setup->dispose("plot(device=\"/xserve\", file=\"\")\n", 7); }; }; }; sub autoreplot { ## this could be a direct call or it could be a callback from some widget my $arg = (ref($_[0]) =~ /Tk/) ? $_[1] : $_[0]; #print join(" ", @_), $/, "arg=$arg\n"; ## replot a specific space plot_current_e(), return if (lc($arg) eq 'e'); plot_current_k(), return if (lc($arg) eq 'k'); plot_current_r(), return if (lc($arg) eq 'r'); plot_current_q(), return if (lc($arg) eq 'q'); ## replot the most recent space plot_current_e(), return if ($last_plot eq 'e'); plot_current_k(), return if ($last_plot eq 'k'); plot_current_r(), return if ($last_plot eq 'r'); plot_current_q(), return if ($last_plot eq 'q'); }; sub pluck { my $widg = $_[0]; my $parent = $_[1] || $top; my $this = $current || "Default Parameters"; Echo("You have not made a plot yet."), return 0 unless ($last_plot); if ($widg =~ /^lr/) { 1; } elsif ($widg =~ /^pp/) { 1; } elsif (($last_plot =~ /[ek]/) and (($widg =~ /^bft/) or ($widg eq 'bkg_rbkg'))) { Echonow("You cannot pluck an R value from the last plot."); return 0; ## } elsif (($last_plot eq 'ke') and ($widg !~ /bkg/)) { ## Echonow("Your last plot was an energy plot."); ## return 0; } elsif (($last_plot eq 'k') and ($widg =~ /pre/)) { Echonow("You cannot pluck an pre-edge parameter value from a k plot."); return 0; } elsif (($last_plot eq 'r') and (($widg !~ /^bft/) and ($widg ne 'bkg_rbkg'))) { Echonow("Your last plot was an R plot."); return 0; }; Echonow("Select a value for $widg from the plot..."); my ($cursor_x, $cursor_y) = (0,0); my $to_grab = $grab{$widg} || $parent; $to_grab -> grab(); $groups{$this}->dispose("cursor(crosshair=true)\n", 1); ($cursor_x, $cursor_y) = (Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y")); $to_grab -> grabRelease(); my $value; if ($widg =~ /^(bkg_(e0|nor[12]|pre[12]|spl(1e|2e)))$/) { # need an E value if (($last_plot eq 'e') or ($last_plot eq 'ke')) { $value = $cursor_x; } else { $value = $groups{$this}->k2e($cursor_x); }; ($widg !~ /e0/) and $value -= $groups{$this}->{bkg_e0}; } elsif ($widg =~ /^(deg|diff|etrun|lcf|peak)/) { $value = $cursor_x; } elsif ($widg =~ /^(bkg_spl[12]|fft_km(ax|in))$/) { # need a k value if (($last_plot eq 'e') or ($last_plot eq 'ke')) { $value = $groups{$this}->e2k($cursor_x); ($widg =~ /(nor|pre)/) and $value -= $groups{$this}->{bkg_e0}; } else { $value = $cursor_x; }; } elsif ($widg =~ /^(b(ft_rm(ax|in)|kg_rbkg))$/) { # need an R value $value = $cursor_x; } elsif ($widg =~ /^lr/) { # need an R value $value = $cursor_x; } elsif ($widg =~ /^pp_(.+)/) { $value = sprintf("%.3f", $cursor_x); $preprocess{$1} = $value; Echonow("Plucked the value of $value for $widg."); return 1; } else { return -1; }; $value = sprintf("%.3f", $value); set_variable($widg, $value, 1); my $v = $groups{$this}->{$widg}; $widget{$widg} -> configure(-validate=>'none'); $widget{$widg} -> delete(qw/0 end/); $widget{$widg} -> insert(0, $v); $widget{$widg} -> configure(-validate=>'key'); ##$parent->raise; my $how = $_[2] || "e"; ($how = 'r') if ($widg =~ /^fft/); ($how = 'q') if ($widg =~ /^bft/); $widget{peak_plot}->invoke if ($widg =~ /^peak/); autoreplot($how) unless ( (($widg =~ /^fft/) and not ($config{fft}{pluck_replot})) or ($widg =~ /^(peak)/) or ($widg =~ /^(lcf)/) ); Echonow("Plucked the value of $v for $widg."); #($widg =~ /^deg/) and $groups{$current} -> plotE('emg',$dmode,\%plot_features, \@indicator); return 1; }; sub zoom { if ($fat_showing ne 'teach_ft') { Echo('No data'), return unless $current; Echo("You have not yet plotted anything."), return unless $last_plot; }; Echonow('Click corners to zoom'); my $mode = $dmode; ($mode & 8) and ($mode -= 8); $setup->dispose('zoom(show)', $mode); Echo('Zooming done!'); }; sub cursor { Echo('No data'), return unless $current; Echo("You have not yet plotted anything."), return unless $last_plot; my $old = $echo_pause; $echo_pause = 0; Echonow('Click on a point'); $echo_pause = $old; my $mode = $dmode; ($mode & 8) and ($mode -= 8); $setup->dispose('cursor(show, crosshair=true)', $mode); Echonow(sprintf("You selected x=%f y=%f", Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y"))); }; ## return 1 if all relevant ranges are correct, return 0 and do an ## Echo if there is a problem sub verify_ranges { my ($this, $space, $multi) = @_; if ($groups{$this}->{is_xmu} and (not $groups{$this}->{is_nor}) and ($groups{$this}->{bkg_pre1} > $groups{$this}->{bkg_pre2})) { Echo("ERROR: The minimum value of the pre-edge range exceeds the maximum value."); set_properties (1, $this, 0) if ($multi); return 0; }; if ($groups{$this}->{is_xmu} and (not $groups{$this}->{is_nor}) and ($groups{$this}->{bkg_nor1} > $groups{$this}->{bkg_nor2})) { Echo("ERROR: The minimum value of the normalization range exceeds the maximum value."); set_properties (1, $this, 0) if ($multi); return 0; }; if ($groups{$this}->{is_xmu} and ($groups{$this}->{bkg_spl1} > $groups{$this}->{bkg_spl2})) { Echo("ERROR: The minimum value of the spline range exceeds the maximum value."); set_properties (1, $this, 0) if ($multi); return 0; }; return 1 if $groups{$this}->{is_xanes}; return 1 if $groups{$this}->{not_data}; if (($space =~ /[rq]/) and (not $groups{$this}->{is_qsp})) { if ($groups{$this}->{fft_kmin} > $groups{$this}->{fft_kmax}) { Echo("ERROR: The minimum value of the forward Fourier transform range exceeds the maximum value."); set_properties (1, $this, 0) if ($multi); return 0; }; }; return 1 if $groups{$this}->{is_qsp}; if ($space =~ /q/) { if ($groups{$this}->{bft_rmin} > $groups{$this}->{bft_rmax}) { Echo("ERROR: The minimum value of the backward Fourier transform range exceeds the maximum value."); set_properties (1, $this, 0) if ($multi); return 0; }; }; return 1; }; sub plot_current_e { my $str = "e"; Echo('No data!'), return unless ($current); return unless &verify_ranges($current, 'e'); $top -> Busy(-recurse=>1,); update_hook(); map {$str .= $plot_features{$_}} (qw/e_mu e_mu0 e_pre e_post e_norm e_der/); ($str eq "e") and ($str = "emz"); ($str eq "en") and ($str = "emzn"); ($str eq "ed") and ($str = "emdsss"); ($str =~ "d") and ($str .= "s" x $plot_features{smoothderiv}); &set_key_params; $groups{$current}->plotE($str,$dmode,\%plot_features, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'e'); $last_plot='e'; $last_plot_params = [$current, 'group', 'e', $str]; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was in Energy"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'normal'); }; Error("The edge step is negative! You probably need to adjust the normalization parameters.") if ($groups{$current}->{bkg_step} < 0); $top->Unbusy; }; sub plot_current_k { my $str = "k"; Echo('No data!'), return unless ($current); return unless &verify_ranges($current, 'k'); $top -> Busy(-recurse=>1,); update_hook(); map {$str .= $plot_features{$_}} (qw/k_w k_win/); &set_key_params; $groups{$current}->plotk($str,$dmode,\%plot_features, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'k'); $last_plot='k'; $last_plot_params = [$current, 'group', 'k', $str]; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was in k"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'normal'); }; Error("The edge step is negative! You probably need to adjust the normalization parameters.") if ($groups{$current}->{bkg_step} < 0); $top->Unbusy; }; sub plot_current_r { my $str = "r"; Echo('No data!'), return unless ($current); return unless &verify_ranges($current, 'r'); $top -> Busy(-recurse=>1,); update_hook(); map {$str .= $plot_features{$_}} (qw/r_mag r_env r_re r_im r_pha r_win/); ($str eq "r") and ($str = "rm"); &set_key_params; $groups{$current}->plotR($str,$dmode,\%plot_features, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'r'); $last_plot='r'; $last_plot_params = [$current, 'group', 'r', $str]; $plotsel->raise('r') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was in R"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'normal'); }; Error("The edge step is negative! You probably need to adjust the normalization parameters.") if ($groups{$current}->{bkg_step} < 0); $top->Unbusy; }; sub plot_current_q { # } my $str = "q"; Echo('No data!'), return unless ($current); return unless &verify_ranges($current, 'q'); $top -> Busy(-recurse=>1,); update_hook(); map {$str .= $plot_features{$_}} (qw/q_mag q_env q_re q_im q_pha q_win/); ($str eq "q") and ($str = "qi"); &set_key_params; $groups{$current}->plotq($str,$dmode,\%plot_features, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'q'); $last_plot='q'; $last_plot_params = [$current, 'group', 'q', $str]; $plotsel->raise('q') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was in q"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'normal'); }; Error("The edge step is negative! You probably need to adjust the normalization parameters.") if ($groups{$current}->{bkg_step} < 0); $top->Unbusy; }; sub keyboard_plot { my $who = $top->focusCurrent; $multikey = ""; Echo("Plot Current group: specify plot space (e k r q)"); $echo -> focus(); $echo -> grab; $echo -> waitVariable(\$multikey); $echo -> grabRelease; $who -> focus; Echo("$multikey is not a plot space!"), return unless (lc($multikey) =~ /^[ekqr]$/); SWITCH: { &plot_current_e, last SWITCH if (lc($multikey) eq 'e'); &plot_current_k, last SWITCH if (lc($multikey) eq 'k'); &plot_current_r, last SWITCH if (lc($multikey) eq 'r'); &plot_current_q, last SWITCH if (lc($multikey) eq 'q'); # , }; }; sub plot_marked_e { my $str = $plot_features{e_marked}; Echo('No data!'), return unless ($current); $top -> Busy(-recurse=>1,); update_hook(); &set_key_params; $groups{$current}->plot_marked($str, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); &refresh_properties; $last_plot='e'; $last_plot_params = [$current, 'marked', 'e', $str]; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was a marked plot"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'disabled'); }; my $bad_step = 0; foreach my $k (keys %marked) { next unless $marked{$k}; ++$bad_step if ($groups{$k}->{bkg_step} < 0); }; Error("The edge step of one or more groups is negative! You probably need to adjust the normalization parameters.") if $bad_step; $top->Unbusy; }; sub plot_marked_k { #my $str = $plot_features{k_w}; my $str = $plot_features{kw}; Echo('No data!'), return unless ($current); $top -> Busy(-recurse=>1,); update_hook(); &set_key_params; $groups{$current}->plot_marked($str, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'k'); $last_plot='k'; $last_plot_params = [$current, 'marked', 'k', $str]; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was a marked plot"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'disabled'); }; my $bad_step = 0; foreach my $k (keys %marked) { next unless $marked{$k}; ++$bad_step if ($groups{$k}->{bkg_step} < 0); }; Error("The edge step of one or more groups is negative! You probably need to adjust the normalization parameters.") if $bad_step; $top->Unbusy; }; sub plot_marked_r { #tie my $timer, 'Time::Stopwatch'; my $str = $plot_features{r_marked}; Echo('No data!'), return unless ($current); $top -> Busy(-recurse=>1,); update_hook(); &set_key_params; $groups{$current}->plot_marked($str, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'r'); $last_plot='r'; $last_plot_params = [$current, 'marked', 'r', $str]; $plotsel->raise('r') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was a marked plot"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'disabled'); }; my $bad_step = 0; foreach my $k (keys %marked) { next unless $marked{$k}; ++$bad_step if ($groups{$k}->{bkg_step} < 0); }; Error("The edge step of one or more groups is negative! You probably need to adjust the normalization parameters.") if $bad_step; $top->Unbusy; #my $elapsed = $timer; #undef $timer; #$elapsed = sprintf("Deletion took %.0f min, %.0f sec", $elapsed/60, $elapsed%60); #Echo($elapsed); }; sub plot_marked_q { my $str = $plot_features{q_marked}; # } Echo('No data!'), return unless ($current); $top -> Busy(-recurse=>1,); update_hook(); &set_key_params; $groups{$current}->plot_marked($str, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot eq 'q'); $last_plot='q'; $last_plot_params = [$current, 'marked', 'q', $str]; $plotsel->raise('q') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); $pointfinder{space} -> configure(-text=>"The last plot was a marked plot"); foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'disabled'); }; my $bad_step = 0; foreach my $k (keys %marked) { next unless $marked{$k}; ++$bad_step if ($groups{$k}->{bkg_step} < 0); }; Error("The edge step of one or more groups is negative! You probably need to adjust the normalization parameters.") if $bad_step; $top->Unbusy; }; sub keyboard_plot_marked { my $who = $top->focusCurrent; $multikey = ""; Echo("Plot marked groups: specify plot space (e k r q)"); $echo -> focus(); $echo -> grab; $echo -> waitVariable(\$multikey); $echo -> grabRelease; $who -> focus; Echo("$multikey is not a plot space!"), return unless (lc($multikey) =~ /^[ekqr]$/); SWITCH: { &plot_marked_e, last SWITCH if (lc($multikey) eq 'e'); &plot_marked_k, last SWITCH if (lc($multikey) eq 'k'); &plot_marked_r, last SWITCH if (lc($multikey) eq 'r'); &plot_marked_q, last SWITCH if (lc($multikey) eq 'q'); # , }; }; sub set_key_params { Ifeffit::put_scalar('&plot_key_x', $config{plot}{'key_x'}); Ifeffit::put_scalar('&plot_key_y0', $config{plot}{'key_y'}); Ifeffit::put_scalar('&plot_key_dy', $config{plot}{'key_dy'}); }; sub hide_show_plot_options { if ($plot_features{options_showing}) { $plotsel->packForget; $plot_features{options_showing} = 0; $po_left -> configure(-text=>'^'); $po_right -> configure(-text=>'^'); } else { $plotsel->pack(-fill => 'x', -side => 'bottom', -anchor=>'s'); $plot_features{options_showing} = 1; $po_left -> configure(-text=>'v'); $po_right -> configure(-text=>'v'); }; }; sub detach_plot { #eval {Tk::Wm->release}; $plot_menu->menu->entryconfigure(12, -state=>'disabled'); #$top->update; #$detached_plot->deiconify; #$detached_plot->raise; #$b_frame -> pack(-in=>$detached_plot); $b_frame->packForget; $b_frame->wmRelease; $b_frame->raise; $b_frame->MainWindow::protocol('WM_DELETE_WINDOW', \&reattach_plot); $b_frame->MainWindow::title('Athena: plot buttons'); $b_frame->MainWindow::iconimage($iconimage); $replace = $b_frame -> Button(-text=>'Replace', -font=>$config{fonts}{smbold}, @button_list, -command => \&reattach_plot) -> pack(-expand=>1, -fill=>'x', -padx=>4, -pady=>4); $b_frame->MainWindow::deiconify; }; sub reattach_plot { Echonow("Replacing the plot buttons may take a few seconds..."); $replace -> packForget; $b_frame -> wmCapture; $b_frame -> pack(-after=>$po, -anchor=>'n', -fill=>'x'); $plot_menu->menu->entryconfigure(12, -state=>'normal'); $top -> update; Echonow("Replaced plot buttons!"); }; ## END OF PLOTTING SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/palettes.pl�����������������������������������������������������������0000644�0001750�0001750�00000010514�10730374246�017476� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## the informational palettes ## $group_title_## sub update_titles { my $group = $_[0]; }; sub raise_palette { ($update->state() eq "normal") ? $update->raise : $update->deiconify && $update->raise; $notebook->raise($_[0]); }; sub setup_data { #my $this = $_[0] || $groups{$current}->{file}; my $this = $groups{$current}->{file}; Echo('No data!'), return unless ($this); Echo("The Default Parameters have no associated data"), return if ($this eq "Default Parameters"); Echo("The current group has no associated file"), return unless (-e $this); if (Ifeffit::Files->is_record($this)) { Error("This data is from a project file and may not be edited via the data palette."); $notes{data} -> insert('end', 'This data is from a project file and may not be edited this way.', "text"); $update->deiconify; $notebook->raise('data'); $top->update; return; }; $update->deiconify; $notebook->raise('data'); $current_file = $this; #my $file = $_[0] || $groups{$current}->{file}; my $file = $groups{$current}->{file}; open F, $file or die "Could not open $file\n"; $notes{data} -> configure(-state=>'normal'); $notes{data} -> delete(qw/1.0 end/); while (<F>) { s/\r//; $notes{data} -> insert('end', $_, "text"); }; ## this was a stab at putting the view at the beginning of the ## data. it cause Athena to crash in certain situations. that ## doesn't seem like a good idea... # if ($_[0]) { ## my $comm = Ifeffit::get_string('$commentchar'); ## my $lab = (split(" ",Ifeffit::get_string('$column_label')))[0]; ## my $regex = "^[ \\t$comm]*$lab"; ## ##print $regex, $/; ## my $index = $notes{data} -> search('-regexp', $regex, '1.0', 'end'); ## $index = $notes{data} -> index($index); ## my @parts = split(/\./, $index); ## $index = $parts[0] - 2; ## $index .= ".$parts[1]"; ## $notes{data} -> yview($index); ## $top -> update; # }; close F; }; ## what about records and chi data? sub save_and_reload { Echo("Cannot save and reload, \"$groups{$current}->{label}\" is frozen."), return if ($groups{$current}->{frozen}); Echo("Save and reload does not yet work for records"), return if $groups{$current}->{is_rec}; my $how = $_[0]; my $n = 3; my $tmp = "." x $n . "athena.tmp"; # this will eventually find an while (-f $tmp) { # unused temporary file name ++$n; $tmp = "." x $n . "athena.tmp"; }; my $file = $tmp; if ($how) { #local $Tk::FBox::a; #local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $f = basename($groups{$current}->{file}); my $types = [['All Files', '*'], ['Data Files', '.dat']]; $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$f, -title => "Athena: Save edited data"); return unless ($file and (-e $file)); &push_mru($file, 1); }; open D, '>'.$file or do { Error("You cannot write to \"$file\"."); return }; print D $notes{data} -> get(qw/1.0 end/); close D; my ($e, $x) = ($groups{$current}->{en_str}, $groups{$current}->{mu_str}); $groups{$current} -> dispose("read_data(file=\"$file\", group=$current)\n", $dmode); SWITCH: { $groups{$current}->{is_xmu} and do { $groups{$current} -> dispose("set($current.energy = $e, $current.xmu = $x)\n", $dmode); $groups{$current} -> make(update_bkg=>1); $groups{$current} -> plotE('emz',$dmode,\%plot_features, \@indicator); $last_plot = 'e'; $last_plot_params = [$current, 'group', 'e', 'emz']; last SWITCH; }; $groups{$current}->{is_chi} and do { $groups{$current} -> dispose("set($current.k = $e, $current.chi = $x)\n", $dmode); $groups{$current} -> make(update_chi=>1); $groups{$current} -> plotk('kw',$dmode,\%plot_features, \@indicator); $last_plot = 'k'; $last_plot_params = [$current, 'group', 'k', 'kw']; last SWITCH; }; ## rsp? qsp? }; if ($how) { $groups{$current} -> make(file=>$file); } else { unlink $file; }; }; ## END OF PALETTES SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/plotstyles.pl���������������������������������������������������������0000644�0001750�0001750�00000010075�10774527112�020101� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## saving and restoring plotting styles sub plst_save { my $name; my $label = "Name for this plot style: "; my $loop = 1; while ($loop) { my $ed = get_string($dmode, $label, \$name, \@rename_history); $ed -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Plot style save aborted."), return unless defined($name); Echo("Plot style save aborted."), return if ($name =~ /^\s*$/); $label = "Name (other than \"default\") for this plot style: ", next if ($name eq 'default'); if (exists $plot_styles{$name}) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "A plot style named \"$name\" already exists.", -title => 'Athena: Question...', -buttons => ['Overwrite', 'Different name', 'Cancel'], -default_button => 'Overwrite'); my $response = $dialog->Show(); Echo("Plot style save aborted."), return if $response eq 'Cancel'; next if $response eq 'Different name'; }; $loop = 0; foreach my $k (keys %plot_features) { next unless ($k =~ /^[ekqr](_|ma|mi)/); $plot_styles{$name}{$k} = $plot_features{$k}; }; }; my $file = $groups{"Default Parameters"} -> find('athena', 'plotstyles'); tied(%plot_styles) -> WriteConfig($file); Echo("Saved plot style \"$name\""); }; sub plst_post_menu { ## figure out where the user clicked my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my ($X, $Y) = ($Ev->X, $Ev->Y); my @restore_list; my @discard_list; foreach my $ps (keys %plot_styles) { ##next if ($ps eq "___plst___"); push @restore_list, [ command => $ps, -command => [\&plst_restore, $ps]]; next if ($ps eq 'default'); push @discard_list, [ command => $ps, -command => [\&plst_discard, $ps]]; }; $top -> Menu(-tearoff=>0, -menuitems=>[ [ command => "Save plot style", -command => \&plst_save], [ cascade => "Restore named style", -tearoff => 0, -menuitems => [@restore_list]], [ cascade => "Discard named style", -tearoff => 0, -menuitems => [@discard_list]], [ command => "About plot styles", -command => sub{pod_display("ui::styles.pod")}] ]) -> Post($X, $Y); $w -> break; }; sub plst_restore { foreach my $k (keys %plot_features) { next unless ($k =~ /^[ekqr](_|ma|mi)/); $plot_features{$k} = $plot_styles{$_[0]}{$k}; }; #$last_plot='e'; #$last_plot_params = [$current, 'marked', 'e', $str]; if ($current eq 'Default Parameters') { 1; # do nothing, probably there are no records in the project } elsif (not exists($last_plot_params->[1])) { 1; # do nothing, probably there are no records in the project } elsif ($last_plot_params->[1] eq 'group') { autoreplot($last_plot); } else { SWITCH: { &plot_marked_e, last SWITCH if (lc($last_plot) eq 'e'); &plot_marked_k, last SWITCH if (lc($last_plot) eq 'k'); &plot_marked_r, last SWITCH if (lc($last_plot) eq 'r'); &plot_marked_q, last SWITCH if (lc($last_plot) eq 'q'); # , }; }; Echo("Restored saved plot style \"$_[0]\""); }; sub plst_discard { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Are you sure you want to discard plot style \"$_[0]\"?", -title => 'Athena: Question...', -buttons => ['Discard', 'Cancel'], -default_button => 'Discard'); my $response = $dialog->Show(); Echo("Not discarding \"$_[0]\""), return if $response eq 'Cancel'; delete $plot_styles{$_[0]}; tied(%plot_styles) -> WriteConfig($groups{"Default Parameters"} -> find('athena', 'plotstyles')); Echo("Discarded plot style \"$_[0]\""); }; ## END OF PLOT STYLES SUBSECTION ########################################################################################## �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/peakfit.pl������������������������������������������������������������0000644�0001750�0001750�00000104456�11225640232�017300� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2009 Bruce Ravel ## ## This section of the code contains subroutines associated with ## near edge peak fitting. sub peak_fit { Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = $config{peakfit}{emin}; $plot_features{emax} = $config{peakfit}{emax}; project_state($ps); # don't toggle if currently saved my $npeaks = $config{peakfit}{maxpeaks}; my @peaks = (); my @param_list = ("amp", "width"); $fat_showing = 'peakfit'; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $peak = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$peak -> packPropagate(0); $which_showing = $peak; my %peak_params = (function => 'atan', function_choice => 'atan', fit_e => 0, fit_a => 1, fit_w => 1, emin => $config{peakfit}{fitmin}, emax => $config{peakfit}{fitmax}, enot => $groups{$current}->{bkg_e0}, amp => 1, width => 1, plot_components => $config{peakfit}{components}, plot_difference => $config{peakfit}{difference}, mark_centroids => $config{peakfit}{centroids}, toplevel => $peak, deltas => []); #my %function_map = (arctangent=>'atan', None=>'None', 'error function'=>'erf', # Gaussian=>'gauss', Lorentzian=>'loren', none=>'none', # 'pseudo-Voight'=>'pvoight'); $hash_pointer = \%peak_params; my $peak_results; $peak -> Label(-text=>"Peak fitting with lineshapes", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); my $params_frame = $peak -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -ipadx=>5); my $frame = $params_frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -ipadx=>5); $frame -> Label(-text=>'Group: ', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{peak_group} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}, #-width=>15, -justify=>'left' ) -> pack(-side=>'left', -padx=>3, -anchor=>'w'); ## pack the next few in reverse order so they go flush up against ## the right hand side $grab{peak_emax} = $frame -> Button(@pluck_button, @pluck, -command=>sub{&pluck("peak_emax"); my $e = $widget{peak_emax}->get(); $e = sprintf("%.3f", $e-$peak_params{enot}); $widget{peak_emax}->delete(0, 'end'); $widget{peak_emax}->insert(0, $e); }) -> pack(-side=>'right', -pady=>3); $widget{peak_emax} = $frame -> Entry(-width=>5, -textvariable=>\$peak_params{emax}, -validate=>'all', -validatecommand=>[\&peak_set_variable, 'emax'], ) -> pack(-side=>'right', -pady=>3); $frame -> Label(-text=> "to", -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'right', -pady=>6); $grab{peak_emin} = $frame -> Button(@pluck_button, @pluck, -command=>sub{&pluck("peak_emin"); my $e = $widget{peak_emin}->get(); $e = sprintf("%.3f", $e-$peak_params{enot}); $widget{peak_emin}->delete(0, 'end'); $widget{peak_emin}->insert(0, $e); }) -> pack(-side=>'right', -pady=>3); $widget{peak_emin} = $frame -> Entry(-width=>5, -textvariable=>\$peak_params{emin}, -validate=>'all', -validatecommand=>[\&peak_set_variable, 'emin'], ) -> pack(-side=>'right', -pady=>3); $frame -> Label(-text=> "Fitting range:", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'right', -pady=>3, -fill=>'x'); $frame = $params_frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -ipadx=>5); $widget{peak_components} = $frame -> Checkbutton(-text=>'Plot components', -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{plot_components}) -> pack(-side=>'left', -padx=>5);#, -expand=>1, -anchor=>'w'); $widget{peak_difference} = $frame -> Checkbutton(-text=>'Plot difference', -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{plot_difference}) -> pack(-side=>'left', -padx=>5);#, -expand=>1, -anchor=>'center'); $widget{peak_show} = $frame -> Checkbutton(-text=>'Mark centroids', -selectcolor=>$config{colors}{single}, -command=>sub{$peak_params{mark_centroids} and peak_mark_centroids($current,\%peak_params,\@peaks);}, -variable=>\$peak_params{mark_centroids}) -> pack(-side=>'left', -padx=>5); $peak -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{ $groups{$current}->dispose("erase \@group p___eak", $dmode); $groups{$current}->dispose("erase p___eak_enot p___eak_amp p___eak_width", $dmode); foreach my $ipk (0 .. $#peaks) { my $i = $ipk+1; $groups{$current}->dispose("erase p___eak_e$i p___eak_a$i p___eak_w$i", $dmode); }; &reset_window($peak, "peak fitting", \@save); }) -> pack(-side=>'bottom', -fill=>'x', -padx=>5, -pady=>5); ## help button $peak -> Button(-text=>'Document section: peak fitting', @button_list, -command=>sub{pod_display("analysis::peak.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## frame with buttons in my $nb = $peak -> NoteBook(-backpagecolor=>$config{colors}{background}, -inactivebackground=>$config{colors}{inactivebackground},) -> pack(-side=>'top', -expand=>1, -fill=>'y'); ## step function #my $lab = $frame -> Frame(-borderwidth=>2, -relief=>'flat') # -> pack(-side=>'top', -expand=>1, -fill=>'both'); my %nc; $nc{params} = $nb -> add('params', -label=>'Parameters', -anchor=>'center',); ## there should be a Pane here my $pane = $nc{params} -> Scrolled('Pane', -relief=>'groove', -borderwidth=>2, -scrollbars=>'oe') -> pack(-expand=>1, -fill=>'y'); $pane->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); my $hlist = $pane -> HList(-columns=>10, -header=>1, -width=>65, -height=>18, -selectborderwidth=>0, -selectbackground=> $config{colors}{activebackground} ) -> pack(-expand=>1, -fill=>'y', -anchor=>'n'); my $style = $hlist -> ItemStyle('text', -foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{smbold}, -anchor=>'center'); my $ih = 0; foreach my $t ('Function', 'Centroid', '', 'Fit', ' ', 'Amp.', 'Fit', ' ', 'Width', 'Fit') { $hlist->headerCreate($ih++, -headerbackground=>$config{colors}{background}, -itemtype=>'text', -style=>$style, -text=>=>$t); }; $hlist->add(1); $widget{peak_function} = $hlist -> Optionmenu(-textvariable => \$peak_params{function_choice}, -borderwidth=>1, -width=>5); foreach my $f ('none', 'atan', 'erf', 'CL') { $widget{peak_function} -> command(-label => $f, -state=>($f =~ /CL/) ? 'disabled' : 'normal', -command=>sub{ $peak_params{function_choice} = $f; SWITCH: { $peak_params{function} = 'none', last SWITCH if ($f eq 'none'); $peak_params{function} = 'atan', last SWITCH if ($f eq 'atan'); $peak_params{function} = 'erf', last SWITCH if ($f eq 'erf'); $peak_params{function} = 'CL', last SWITCH if ($f eq 'CL'); }; foreach my $p (@param_list) { $peak_params{$p} = $widget{"peak_$p"}->get(); }; #&peak_do_fit($current, \%peak_params, $peak_results, @peaks); }); }; $hlist->itemCreate(1, 0, -itemtype=>'window', -widget=>$widget{peak_function}); $widget{peak_enot} = $hlist -> Entry(-width=>8, -textvariable=>\$peak_params{enot}, -validate=>'all', -validatecommand=>[\&peak_set_variable, 'enot'], ); $hlist->itemCreate(1, 1, -itemtype=>'window', -widget=>$widget{peak_enot}); my $inner = $hlist -> Frame(); $hlist->itemCreate(1, 2, -itemtype=>'window', -widget=>$inner); $grab{peak_enot} = $inner -> Button(@pluck_button, @pluck, -command=>sub{&pluck("peak_enot");}) -> pack(); $widget{peak_fit_e} = $hlist -> Checkbutton(-text=>"", -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{fit_e}); $hlist->itemCreate(1, 3, -itemtype=>'window', -widget=>$widget{peak_fit_e}); ##$hlist->itemCreate(1, 2, -itemtype=>'window', -widget=>$grab{peak_enot}); $widget{peak_amp} = $hlist -> Entry(-width=>6, -textvariable=>\$peak_params{amp}, -validate=>'all', -validatecommand=>[\&peak_set_variable, 'amp'], ); $hlist->itemCreate(1, 5, -itemtype=>'window', -widget=>$widget{peak_amp}); $widget{peak_fit_a} = $hlist -> Checkbutton(-text=>"", -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{fit_a}); $hlist->itemCreate(1, 6, -itemtype=>'window', -widget=>$widget{peak_fit_a}); $widget{peak_width} = $hlist -> Entry(-width=>6, -textvariable=>\$peak_params{width}, -validate=>'all', -validatecommand=>[\&peak_set_variable, 'width'], ); $hlist->itemCreate(1, 8, -itemtype=>'window', -widget=>$widget{peak_width}); $widget{peak_fit_w} = $hlist -> Checkbutton(-text=>"", -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{fit_w}); $hlist->itemCreate(1, 9, -itemtype=>'window', -widget=>$widget{peak_fit_w}); #my $normalbg=$top->ItemStyle('window', -background=>$config{colors}{background}); #my $alternatebg=$top->ItemStyle('window', -background=>$config{colors}{background2}); foreach my $i (1 .. $npeaks) { $hlist->add($i+1); $peak_params{"e$i"} = ""; $peak_params{"a$i"} = $config{peakfit}{peakamp}; $peak_params{"w$i"} = $config{peakfit}{peakwidth}; $peak_params{"f$i"} = "none"; $peak_params{"function$i"} = "none"; $peak_params{"fit_e$i"} = 0; $peak_params{"fit_a$i"} = 1; $peak_params{"fit_w$i"} = 1; $peaks[$i] = 0; #my $bg = ($i % 2) ? $config{colors}{background2} : $config{colors}{background}; #my $abg = ($i % 2) ? $config{colors}{activebackground2} : my $bg = $config{colors}{background}; my $abg = $config{colors}{activebackground}; #my $style = ($i % 2) ? $alternatebg : $normalbg; push @param_list, "e$i", "a$i", "w$i"; $widget{"peak_function$i"} = $hlist -> Optionmenu(-textvariable => \$peak_params{"function$i"}, -width=>5, -borderwidth=>1, -background=>$bg, -activebackground=>$abg); foreach my $f (qw(none gauss loren pvoight atan erf CL)) { $widget{"peak_function$i"} -> command(-label => $f, -state=>($f =~ /(pvoight|CL)/) ? 'disabled' : 'normal', -command=>sub{ $peak_params{"function$i"} = $f; $peaks[$i] = ($f eq 'none') ? 0 : 1; SWITCH: { $peak_params{"f$i"} = 'none', last SWITCH if ($f eq 'none'); $peak_params{"f$i"} = 'gauss', last SWITCH if ($f eq 'gauss'); $peak_params{"f$i"} = 'loren', last SWITCH if ($f eq 'loren'); $peak_params{"f$i"} = 'pvoight', last SWITCH if ($f eq 'pvoight'); $peak_params{"f$i"} = 'atan', last SWITCH if ($f eq 'atan'); $peak_params{"f$i"} = 'erf', last SWITCH if ($f eq 'erf'); $peak_params{"f$i"} = 'CL', last SWITCH if ($f eq 'CL'); }; foreach my $p (qw(e a w)) { $peak_params{$p.$i} = $widget{"peak_$p$i"}->get(); }; #&peak_do_fit($current, \%peak_params, $peak_results, @peaks); }); }; $hlist->itemCreate($i+1, 0, -itemtype=>'window', -widget=>$widget{"peak_function$i"}); $widget{"peak_e$i"} = $hlist -> Entry(-width=>8, -textvariable=>\$peak_params{"e$i"}, -background=>$bg, -validate=>'all', -validatecommand=>[\&peak_set_variable, "e$i"], ); $hlist->itemCreate($i+1, 1, -itemtype=>'window', -widget=>$widget{"peak_e$i"}); my $inner = $hlist -> Frame(); $hlist->itemCreate($i+1, 2, -itemtype=>'window', -widget=>$inner); $grab{"peak_e$i"} = $inner -> Button(@pluck_button, @pluck, -background=>$bg , -activebackground=>$abg, -command=>sub{&pluck("peak_e$i")}) -> pack(); #$hlist->itemCreate($i+1, 2, -itemtype=>'window', -widget=>$grab{"peak_e$i"}); $widget{"peak_fit_e$i"} = $hlist -> Checkbutton(-text=>"", -background=>$bg, -activebackground=>$abg, -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{"fit_e$i"}); $hlist->itemCreate($i+1, 3, -itemtype=>'window', -widget=>$widget{"peak_fit_e$i"}); $widget{"peak_a$i"} = $hlist -> Entry(-width=>6, -textvariable=>\$peak_params{"a$i"}, -background=>$bg, -validate=>'all', -validatecommand=>[\&peak_set_variable, "a$i"], ); $hlist->itemCreate($i+1, 5, -itemtype=>'window', -widget=>$widget{"peak_a$i"}); $widget{"peak_fit_a$i"} = $hlist -> Checkbutton(-text=>"", -background=>$bg, -activebackground=>$abg, -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{"fit_a$i"}); $hlist->itemCreate($i+1, 6, -itemtype=>'window', -widget=>$widget{"peak_fit_a$i"}); $widget{"peak_w$i"} = $hlist -> Entry(-width=>6, -textvariable=>\$peak_params{"w$i"}, -background=>$bg, -validate=>'all', -validatecommand=>[\&peak_set_variable, "w$i"], ); $hlist->itemCreate($i+1, 8, -itemtype=>'window', -widget=>$widget{"peak_w$i"}); $widget{"peak_fit_w$i"} = $hlist -> Checkbutton(-text=>"", -background=>$bg, -activebackground=>$abg, -selectcolor=>$config{colors}{single}, -variable=>\$peak_params{"fit_w$i"}); $hlist->itemCreate($i+1, 9, -itemtype=>'window', -widget=>$widget{"peak_fit_w$i"}); }; $frame = $peak -> Frame() -> pack(-side=>'bottom', -fill=>'x'); $widget{peak_save} = $frame -> Button(-text=>'Save fit as a data group', @button_list, -width=>1, -state=>'disabled', -command=>sub{ my $group = $groups{$current}->{group}; my $name = $groups{$current}->{label}; my ($new, $label) = group_name("Peak $name"); $groups{$new} = Ifeffit::Group -> new(group=>$new, label=>$label); ##$groups{$new} -> set_to_another($groups{$group}); $groups{$new} -> make(is_xmu => 0, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, not_data => 1); $groups{$new} -> make(bkg_e0 => $groups{$group}->{bkg_e0}); $groups{$new}->{titles} = []; my $text = $peak_results -> get(qw(1.0 end)); ## see refresh_titles for explanation foreach (split(/\n/, $text)) { next if ($_ =~ /^\s*$/); my $count = 0; foreach my $i (0..length($_)) { ++$count if (substr($_, $i, 1) eq '('); --$count if ($count and (substr($_, $i, 1) eq ')')); }; $_ .= ')' x $count; push @{$groups{$new}->{titles}}, $_; }; $groups{$new} -> put_titles; my $sets = "set($new.energy = $group.energy + " . $groups{$group}->{bkg_eshift} . ",\n"; $sets .= " $new.det = p___eak.fun)"; $groups{$new}->dispose($sets, $dmode); ++$line_count; fill_skinny($list, $new, 1); my $memory_ok = $groups{$new} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); } ) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $widget{peak_log} = $frame -> Button(-text=>'Write a log file', @button_list, -width=>1, -state=>'disabled', -command=>sub{&peak_log($current, $peak_results, \%peak_params, @peaks)}, ) -> pack(-side=>'right', -expand=>1, -fill=>'x'); $frame = $peak -> Frame() -> pack(-side=>'bottom', -fill=>'x'); $widget{peak_reset} = $frame -> Button(-text=>'Reset amplitudes and widths', @button_list, -width=>1, -command=>sub{ $widget{"peak_amp"} -> delete(qw(0 end)); $widget{"peak_amp"} -> insert(0, 1.0); $widget{"peak_width"} -> delete(qw(0 end)); $widget{"peak_width"} -> insert(0, 1.0); foreach my $i (1 .. $#peaks) { $widget{"peak_a$i"} -> delete(qw(0 end)); $widget{"peak_a$i"} -> insert(0, $config{peakfit}{peakamp}); $widget{"peak_w$i"} -> delete(qw(0 end)); $widget{"peak_w$i"} -> insert(0, $config{peakfit}{peakwidth}); }; }) -> pack(-side=>'right', -expand=>1, -fill=>'x'); $widget{peak_plot} = $frame -> Button(-text=>'Plot lineshapes', @button_list, -width=>1, -command=>sub{ Error("This is not mu(E) data."), return unless $groups{$current}->{is_xmu}; my $fun = $ {$widget{peak_function}->cget("-textvariable")}; $peak_params{function} = $fun; foreach my $p (qw(enot amp width)) { $peak_params{$p} = $widget{"peak_$p"}->get(); }; foreach my $i (1 .. $#peaks) { my $fun = $ {$widget{"peak_function$i"}->cget("-textvariable")}; $peaks[$i] = (lc($fun) eq 'none') ? 0 : 1; $peak_params{"f$i"} = $fun; foreach my $p (qw(e a w)) { $peak_params{$p.$i} = $widget{"peak_$p$i"}->get(); }; }; &peak_do_fit($current, 0, \%peak_params, $peak_results, @peaks); $widget{peak_save} -> configure(-state=>'normal'); $widget{peak_log} -> configure(-state=>'normal'); }) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $peak -> Button(-text=>'Fit lineshapes', @button_list, -command=>sub{ Error("This is not mu(E) data."), return unless $groups{$current}->{is_xmu}; my $fun = $ {$widget{peak_function}->cget("-textvariable")}; $peak_params{function} = $fun; foreach my $p (qw(enot amp width)) { $peak_params{$p} = $widget{"peak_$p"}->get(); }; foreach my $i (1 .. $#peaks) { my $fun = $ {$widget{"peak_function$i"}->cget("-textvariable")}; $peaks[$i] = (lc($fun) eq 'none') ? 0 : 1; $peak_params{"f$i"} = $fun; foreach my $p (qw(e a w)) { $peak_params{$p.$i} = $widget{"peak_$p$i"}->get(); }; }; &peak_do_fit($current, 1, \%peak_params, $peak_results, @peaks); $widget{peak_save} -> configure(-state=>'normal'); $widget{peak_log} -> configure(-state=>'normal'); }) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## text box containing the results + buttons for log file and data group $nc{results} = $nb -> add('results', -label=>'Results', -anchor=>'center',); $peak_results = $nc{results} -> Scrolled('ROText', qw(-relief sunken -borderwidth 2 -wrap none -scrollbars se -width 5 -height 5), -font=>$config{fonts}{fixed}) -> pack(qw/-expand yes -fill both -side top/); disable_mouse3($peak_results->Subwidget('rotext')); $peak_results -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}); $peak_results -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}); $peak_results -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); $groups{$current}->{update_bkg} and $groups{$current}->dispatch_bkg($dmode); $groups{$current}->{peak} and peak_fill_variables($current, \%peak_params, \@peaks); &peak_do_fit($current, 1, \%peak_params, $peak_results, @peaks); #$peak -> grab; $plotsel -> raise('e'); $top -> update; }; sub peak_do_fit { my ($standard, $do_fit, $r_params, $peak_results, @peaks) = @_; Error("Peak fit aborted: " . $groups{$standard}->{label} . " is not an xmu group."), return unless ($groups{$standard}->{is_xmu}); Echo("Fitting near edge peak structure for \`$groups{$standard}->{label}\' ... "); $top -> Busy(-recurse=>1,); my $emin += $$r_params{emin} + $$r_params{enot}; my $emax += $$r_params{emax} + $$r_params{enot}; my $offset = ""; SWITCH: { $offset = "/pi + 0.5", last SWITCH if ($$r_params{function} eq 'atan'); $offset = " + 1", last SWITCH if ($$r_params{function} eq 'erf'); }; my @deltas = (); my @deflist = (); my $command = "## starting peak fit for " . $groups{$standard}->{label} . "\n"; $command .= "unguess\nerase \@group p___eak\n"; $command .= "set $standard.eshift = $standard.energy + " . $groups{$standard}->{bkg_eshift} . "\n"; $groups{$standard} ->dispose("## clean up parameters from previous fit...", $dmode) if $$r_params{deltas}; foreach my $d (@{$$r_params{deltas}}) { $groups{$standard} ->dispose("erase $d delta_$d\n", $dmode); }; my $function = "p___eak.fun = 0"; ## $ymax is used for the vertical lines marking the fit range my $suff = ($groups{$standard}->{bkg_flatten}) ? 'flat' : 'norm'; $groups{$standard} -> dispose("set ___x = splint($standard.energy+$groups{$standard}->{bkg_eshift}, $standard.$suff, $$r_params{enot})", 1); my $ymax = 2.5*Ifeffit::get_scalar("___x"); $$r_params{ymax} = $ymax; ## save peak fitting parameters in data group $groups{$standard} -> MAKE(peak=>1, peak_enot=>$$r_params{enot}, peak_amp=>$$r_params{amp}, peak_width=>$$r_params{width}, peak_function=>$$r_params{function}, peak_function_choice=>$$r_params{function_choice}, peak_fit_e=>$$r_params{fit_e}, peak_fit_a=>$$r_params{fit_a}, peak_fit_w=>$$r_params{fit_w}, ); unless ($$r_params{function} eq 'none') { my ($fite, $fita, $fitw); #($fita, $toss, $fitw, $toss) = split(" ", $$r_params{fit_choice}); $fite = ($$r_params{fit_e}) ? "guess" : "set "; $fita = ($$r_params{fit_a}) ? "guess" : "set "; $fitw = ($$r_params{fit_w}) ? "guess" : "set "; $command .= "$fite p___eak_e = $$r_params{enot}\n"; $command .= "$fita p___eak_amp = $$r_params{amp}\n"; $command .= "$fitw p___eak_width = $$r_params{width}\n"; $command .= "def p___eak.step = p___eak_amp * ($$r_params{function}(($standard.eshift - p___eak_e)/p___eak_width)$offset)\n"; $function = "def p___eak.fun = p___eak.step"; push @deltas, qw(p___eak_e p___eak_amp p___eak_width); push @deflist, "p___eak.step", "p___eak.fun"; }; ## build the peak arrays, taking care not to leave any unused ## variables lying around foreach my $ipk (0 .. $#peaks) { my $i = $ipk+1; my $this = $$r_params{"f$i"}; next unless ($peaks[$i] and ($$r_params{"e$i"})); my ($fite, $fita, $fitw, $toss); #($fita, $toss, $fitw, $toss) = split(" ", $$r_params{"fit$i"}); $fite = ($$r_params{"fit_e$i"}) ? "guess" : "set "; $fita = ($$r_params{"fit_a$i"}) ? "guess" : "set "; $fitw = ($$r_params{"fit_w$i"}) ? "guess" : "set "; $command .= "$fite p___eak_e$i = " . $$r_params{"e$i"} . "\n"; $command .= "$fita p___eak_a$i = " . $$r_params{"a$i"} . "\n"; $command .= "$fitw p___eak_w$i = " . $$r_params{"w$i"} . "\n"; push @deltas, "p___eak_e$i", "p___eak_a$i", "p___eak_w$i"; if ($this =~ /(gauss|loren|pvoight)/) { # peak function $command .= "def p___eak.peak$i = p___eak_a$i * $this($standard.eshift, p___eak_e$i, p___eak_w$i)\n"; } else { # extra step function my $ff = $$r_params{"f$i"}; my $offset = ""; SWITCH: { $offset = "/pi + 0.5", last SWITCH if ($ff eq 'atan'); $offset = " + 1", last SWITCH if ($ff eq 'erf'); }; $command .= "def p___eak.peak$i = p___eak_a$i * ($ff(($standard.eshift - p___eak_e$i)/p___eak_w$i)$offset)\n"; }; ## add this peak to the fitting function $function .= " + p___eak.peak$i"; push @deflist, "p___eak.peak$i"; ## save peak parameters to the data group $groups{$standard} -> MAKE("peak_e$i"=>$$r_params{"e$i"}, "peak_a$i"=>$$r_params{"a$i"}, "peak_w$i"=>$$r_params{"w$i"}, "peak_f$i"=>$$r_params{"f$i"}, "peak_function$i"=>$$r_params{"function$i"}, "peak_fit$i"=>$$r_params{"fit$i"}, ); }; ## make the residual array and then minimize $command .= $function . "\n"; if ($do_fit) { $command .= "def p___eak.resid = $standard.$suff - p___eak.fun\n"; $command .= "minimize(p___eak.resid, x=$standard.eshift, xmin=$emin, xmax=$emax)\n"; push @deflist, "p___eak.resid"; }; $groups{$standard} -> dispose($command, $dmode); $$r_params{deltas} = \@deltas; $groups{$standard} -> dispose("## don't want to leave defs lying around...\n", $dmode); foreach my $f (@deflist) { $groups{$standard} -> dispose("set($f = $f)\n", $dmode); }; ## store the results of the fit foreach my $p (qw(amp width)) { $widget{"peak_$p"} -> delete(qw(0 end)); $$r_params{$p} = sprintf("%.3f", Ifeffit::get_scalar("p___eak_$p")); $widget{"peak_$p"} -> insert(0, $$r_params{$p}); }; foreach my $ipk (0 .. $#peaks) { my $i = $ipk+1; next unless ($peaks[$i] and ($$r_params{"e$i"})); foreach my $p (qw(e a w)) { $widget{"peak_$p$i"} -> delete(qw(0 end)); $$r_params{"$p$i"} = sprintf("%.3f", Ifeffit::get_scalar("p___eak_$p$i")); $widget{"peak_$p$i"} -> insert(0, $$r_params{"$p$i"}); }; }; ## plot the result $groups{$standard}->plotE('emn', $dmode, \%plot_features, \@indicator); my $fitcolor = $config{plot}{c1}; $groups{$standard}->dispose("plot($standard.eshift, p___eak.fun, key=fit, color=$fitcolor, style=lines)", $dmode); my $ic = 2; if ($$r_params{plot_components}) { unless ($widget{peak_function} eq 'None') { my $color = $config{plot}{c2}; $groups{$standard}->dispose("plot($standard.eshift, p___eak.step, key=\"step\", style=lines, color=$color)", $dmode); }; foreach my $ipk (0 .. $#peaks) { my $i = $ipk+1; next unless ($peaks[$i] and ($$r_params{"e$i"})); ++$ic; my $color = $config{plot}{'c'.$ic}; $groups{$standard}->dispose("plot($standard.eshift, p___eak.peak$i, key=\"peak $i\", style=lines, color=$color)", $dmode); }; }; if ($$r_params{plot_difference}) { ++$ic; my @e = Ifeffit::get_array("$standard.eshift"); my @x = Ifeffit::get_array('p___eak.resid'); my ($emin, $emax) = ($$r_params{enot}+$$r_params{emin},$$r_params{enot}+$$r_params{emax}); foreach my $i (0 .. $#e) { ($x[$i] = 0) if (($e[$i] < $emin) or ($e[$i] > $emax)); }; Ifeffit::put_array('p___eak.diff', \@x); my $color = $config{plot}{'c'.$ic}; $groups{$standard}->dispose("plot($standard.eshift, p___eak.diff, key=\"difference\", style=lines, color=$color)", $dmode); }; $groups{$standard}->plot_vertical_line($emin, 0, $ymax, $dmode, "fit range", $groups{$standard}->{plot_yoffset}); $groups{$standard}->plot_vertical_line($emax, 0, $ymax, $dmode, "", $groups{$standard}->{plot_yoffset}); $$r_params{mark_centroids} and peak_mark_centroids($standard,$r_params,\@peaks); $last_plot='e'; peak_fill_results($standard, $r_params, $peak_results, @peaks) if ($do_fit); $$r_params{peaks} = \@peaks; $top->Unbusy; Echo("Fitting near edge peak structure for \`$groups{$standard}->{label}\' ... done!"); }; sub peak_fill_results { my ($standard, $r_params, $peak_results, @peaks) = @_; $peak_results -> delete(qw(1.0 end)); $peak_results -> insert('end', "Results of near edge peak fit to \"$groups{$standard}->{label}\"\n\n", 'text'); $peak_results -> insert('end', "Fitting range = \[$$r_params{emin}:$$r_params{emax}\] (relative to centroid of step function)\n\n", 'text'); my $suff = ($groups{$standard}->{bkg_flatten}) ? 'flat' : 'norm'; my @e = Ifeffit::get_array("$standard.eshift"); my @r = Ifeffit::get_array('p___eak.resid'); my @x = Ifeffit::get_array("$standard.$suff"); my ($emin, $emax) = ($$r_params{enot}+$$r_params{emin},$$r_params{enot}+$$r_params{emax}); my ($rfactor, $sumsqr, $npts) = (0, 0, 0); foreach my $i (0 .. $#e) { if (($e[$i] > $emin) and ($e[$i] < $emax)) { ++$npts; $rfactor += $r[$i]**2; $sumsqr += $x[$i]**2; }; }; my $chisqr = Ifeffit::get_scalar("chi_square"); my $chinu = Ifeffit::get_scalar("chi_reduced"); my $nvarys = Ifeffit::get_scalar("n_varys"); $peak_results -> insert('end', "Fit included $npts data points and $nvarys variables\n"); $peak_results -> insert('end', sprintf("R-factor = %.5f, chi-square = %.5f, reduced chi-square = %.7f\n\n", $rfactor/$sumsqr, $chisqr, $chinu), 'text'); if ($$r_params{function} eq 'none') { $peak_results -> insert('end', "No step function was used\n", 'text'); $peak_results -> insert('end', " function centroid amplitude width\n", 'text'); } else { $peak_results -> insert('end', " function centroid amplitude width\n", 'text'); $peak_results -> insert('end', sprintf(" %-14s %8.2f(%8.2f) %6.3f(%6.3f) %6.3f(%6.3f)\n", $$r_params{function_choice}, $$r_params{enot}, Ifeffit::get_scalar("delta_p___eak_e"), $$r_params{amp}, Ifeffit::get_scalar("delta_p___eak_amp"), $$r_params{width}, Ifeffit::get_scalar("delta_p___eak_width")), 'text'); }; foreach my $ipk (0 .. $#peaks) { my $i = $ipk+1; next unless ($peaks[$i] and ($$r_params{"e$i"})); $peak_results -> insert('end', sprintf(" %-14s %8.2f(%8.2f) %6.3f(%6.3f) %6.3f(%6.3f)\n", $$r_params{"function$i"}, $$r_params{"e$i"}, Ifeffit::get_scalar("delta_p___eak_e$i"), $$r_params{"a$i"}, Ifeffit::get_scalar("delta_p___eak_a$i"), $$r_params{"w$i"}, Ifeffit::get_scalar("delta_p___eak_w$i")), 'text'); }; $peak_results -> insert('end', "\n\nThe Gaussians and Lorentzians are unit normalized,\nso the amplitudes are the areas.", 'text'); }; sub peak_fill_variables { my ($standard, $r_params, $r_peaks) = @_; $$r_params{enot} = $groups{$standard}->{peak_enot}; $$r_params{amp} = $groups{$standard}->{peak_amp}; $$r_params{width} = $groups{$standard}->{peak_width}; $$r_params{function} = $groups{$standard}->{peak_function}; $$r_params{function_choice} = $groups{$standard}->{peak_function_choice}; $$r_params{fit_e} = $groups{$standard}->{peak_fit_e}||0; $$r_params{fit_a} = $groups{$standard}->{peak_fit_a}||1; $$r_params{fit_w} = $groups{$standard}->{peak_fit_w}||1; ## yipes! this counts the size of the dereferenced array foreach my $ipk (0 .. $#{@$r_peaks}) { my $i = $ipk+1; next unless ($groups{$standard}->{"peak_e$i"}); $$r_params{"e$i"} = $groups{$standard}->{"peak_e$i"}; $$r_params{"a$i"} = $groups{$standard}->{"peak_a$i"} || 0.3; $$r_params{"w$i"} = $groups{$standard}->{"peak_w$i"} || 1.0; $$r_params{"f$i"} = $groups{$standard}->{"peak_f$i"} || 'none'; $$r_params{"function$i"} = $groups{$standard}->{"peak_function$i"} || 'none'; $$r_params{"fit_e$i"} = $groups{$standard}->{"peak_fit_e$i"}; $$r_params{"fit_a$i"} = $groups{$standard}->{"peak_fit_a$i"}; $$r_params{"fit_w$i"} = $groups{$standard}->{"peak_fit_w$i"}; ($$r_params{"e$i"} and ($$r_params{"function$i"} ne 'none')) and ($$r_peaks[$i] = 1); }; }; sub peak_set_variable { my ($k, $entry, $prop) = (shift, shift, shift); ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*-$/) and return 1; # error checking ... ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; }; sub peak_log { my ($standard, $peak_results, $r_params, @peaks) = @_; my $path = $current_data_dir || Cwd::cwd; my $types = [['Log files', '.log'], ['All files', '*']]; my $initial = $groups{$standard}->{label}."_peak.log"; ($initial =~ s/[\\:\/\*\?\'<>\|]/_/g);# if ($is_windows); my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$initial, -title => "Athena: Save peak fit log file"); return unless $file; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file, 0); Echo("Saving log file from peak fit to \"$standard\" ..."); my $command = q{}; my $i = 0; foreach my $line (split(/\n/, $peak_results->get(qw(1.0 end)))) { ++$i; if ($line) { $command .= "set \$peak_title_$i = \"$line\"\n"; } else { $command .= "set \$peak_title_$i = \". \"\n"; }; if ($line =~ /^Results/) { ++$i; $command .= "set \$peak_title_$i = \"Titles from $groups{$standard}->{label}\"\n"; foreach (@{$groups{$standard}->{titles}}) { ++$i; $command .= "set \$peak_title_$i = \" . $_\"\n"; }; } elsif ($line =~ /^\s*function/) { ++$i; $command .= "set \$peak_title_$i = \"" . "=" x 60 . "\"\n"; }; }; ++$i; $command .= "set \$peak_title_$i = \"Formulas:\"\n"; ++$i; $command .= "set \$peak_title_$i = \"- arctangent: A*[atan((e-E0)/W)/pi + 0.5]\"\n"; ++$i; $command .= "set \$peak_title_$i = \"- error function: A*[erf((e-E0)/W) + 1]\"\n"; ++$i; $command .= "set \$peak_title_$i = \"- Gaussian: [A/(W*sqrt(2pi))] * exp[-(e-E0)^2/(2W^2)]\"\n"; ++$i; $command .= "set \$peak_title_$i = \"- Lorentzian: (AW/2pi) / [(e-E0)^2 + (W/2)^2]\"\n"; $command .= sprintf("set %s.ee = %s.energy + %f\n", $standard, $standard, $groups{$standard}->{bkg_eshift}); my $peakstring = q{}; my $ic = 0; foreach my $ipk (0 .. $#peaks) { my $i = $ipk+1; next unless ($peaks[$i] and ($$r_params{"e$i"})); ++$ic; $peakstring .= ", p___eak.peak$ic"; }; my $suff = ($groups{$standard}->{bkg_flaten}) ? 'flat' : 'norm'; $command .= "write_data(file=\"$file\", \$peak_title_\*, $standard.ee, $standard.$suff, p___eak.fun, p___eak.step$peakstring, p___eak.resid)\n"; $groups{$standard}->dispose($command, $dmode); my $postcmd = q{}; foreach my $j (1 .. $i) { $postcmd .= "erase \$peak_title_$j\n"; }; $groups{$standard}->dispose($postcmd, $dmode); Echo("Saving log file from peak fit to \"$groups{$standard}->{label}\" ... done!"); } sub peak_mark_centroids { my ($standard, $r_params, $r_peaks) = @_; $$r_params{toplevel} -> Busy(-recurse=>1); my @list; push @list, $$r_params{enot} unless ($$r_params{function_choice} eq 'none'); foreach my $ipk (0 .. $#{@$r_peaks}) { my $i = $ipk+1; push @list, $$r_params{"e$i"} if $$r_params{"e$i"}; }; my $string = "$config{plot}{marker}, $config{plot}{markercolor}, $groups{$standard}->{plot_yoffset}"; my $command = ""; foreach my $e (@list) { $command .= "pmarker \"$standard.energy+$groups{$standard}->{bkg_eshift}\", " . "p___eak.fun, $e, $string\n"; }; $groups{$standard} -> dispose($command, $dmode); $$r_params{toplevel} -> Unbusy }; ## END OF PEAK FITTING SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/calibrate.pl����������������������������������������������������������0000644�0001750�0001750�00000034401�11021022013�017554� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006, 2008 Bruce Ravel ## ## This section of the code contains subroutines associated with ## data calibration. sub calibrate { Echo("No data!"), return unless $current; my $space = $_[0]; ##Echo("You cannot align to the Default Parameters"), return Echo("No data!"), return if ($current eq "Default Parameters"); my @keys = (); #sort {($list->bbox($groups{$a}->{text}))[1] <=> # ($list->bbox($groups{$b}->{text}))[1]} (keys (%marked)); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; ($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}) = find_edge($groups{$current}->{bkg_e0}); my %cal_params = (cal_to => Xray::Absorption->get_energy($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}), e0 => $groups{$current}->{bkg_e0}, display => "deriv(E)", iterations => 0, ); SWITCH: { $cal_params{display} = 'mu(E)', last SWITCH if ($config{calibrate}{calibrate_default} eq 'x'); $cal_params{display} = 'norm(E)', last SWITCH if ($config{calibrate}{calibrate_default} eq 'n'); $cal_params{display} = 'deriv(E)', last SWITCH if ($config{calibrate}{calibrate_default} eq 'd'); $cal_params{display} = 'second deriv', last SWITCH if ($config{calibrate}{calibrate_default} eq '2'); }; my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = $config{calibrate}{emin}; $plot_features{emax} = $config{calibrate}{emax}; project_state($ps); # don't toggle if currently saved $fat_showing = 'calibrate'; $hash_pointer = \%cal_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $cal = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$cal -> packPropagate(0); $which_showing = $cal; $cal -> Label(-text=>"Data calibration", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## select the data set to calibrate my $frame = $cal -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -padx=>8); $frame -> Label(-text=>"Group: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>0, -column=>0, -sticky=>'e'); $widget{cal_group} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>0, -column=>1, -sticky=>'w', -padx=>3); $cal -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); $cal -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{set_properties(1, $current, 0); reset_window($cal, "calibration", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $cal -> Button(-text=>'Document section: energy calibration', @button_list, -command=>sub{pod_display("process::cal.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); # pick display mode (mu, norm, deriv) #$frame = $cal -> Frame(-borderwidth=>2, -relief=>'sunken') # -> pack(-fill=>'x'); $frame -> Label(-text=>"Display: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>1, -column=>0, -sticky=>'e'); $widget{display} = $frame -> Optionmenu(-textvariable => \$cal_params{display}, -borderwidth=>1, -options => [qw(mu(E) norm(E) deriv(E)), 'second deriv'], -command => sub{ $widget{calib_zero} -> configure(-state=>($cal_params{display} eq 'second deriv') ? 'normal' : 'disabled'); my $str = 'em'; ($str = 'emn') if ($cal_params{display} eq 'norm(E)'); ($str = 'emd') if ($cal_params{display} eq 'deriv(E)'); ($str = 'em2') if ($cal_params{display} eq 'second deriv'); $str .= 's' x $cal_params{iterations}; $cal_params{str} = $str; $plot_features{suppress_markers} = 1; $groups{$current}->plotE($str, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $cal_params{e0}, $cal_params{str}); } ) -> grid(-row=>1, -column=>1, -sticky =>'w', -padx=>3); $frame -> Label(-text=>'Smoothing: ', -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>2, -column=>0, -sticky=>'e'); $frame -> NumEntry(-width => 4, -orient => 'horizontal', -foreground => $config{colors}{foreground}, -textvariable => \$cal_params{iterations}, -minvalue => 0, -browsecmd => sub{ $widget{calib_replot}->invoke }, -command => sub{ $widget{calib_replot}->invoke }, ) -> grid(-row=>2, -column=>1, -sticky =>'w', -padx=>3); $frame -> Label(-text=>'Reference at: ', -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>3, -column=>0, -sticky=>'e'); $frame -> Entry(-textvariable=> \$cal_params{e0}, -width=>12) -> grid(-row=>3, -column=>1, -sticky =>'w', -padx=>3); $frame -> Label(-text=>'Calibrate to: ', -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>4, -column=>0, -sticky=>'e'); $frame -> Entry(-textvariable=> \$cal_params{cal_to}, -width=>12) -> grid(-row=>4, -column=>1, -sticky =>'w', -padx=>3); ## pluck button $widget{calib_select} = $frame -> Button(-text=>'Select a point', @button_list, -command=>sub{ Error("Calibration selection aborted: " . $groups{$current}->{label} . " is not an xmu group."), return unless ($groups{$current}->{is_xmu}); $cal_params{e0} = &cal_pluck($current, $cal_params{str}); my $str = 'em'; ($str = 'emn') if ($cal_params{display} eq 'norm(E)'); ($str = 'emd') if ($cal_params{display} eq 'deriv(E)'); ($str = 'em2') if ($cal_params{display} eq 'second deriv'); $str .= 's' x $cal_params{iterations}; $cal_params{str} = $str; $plot_features{suppress_markers} = 1; $groups{$current}->plotE($str, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $cal_params{e0}, $cal_params{str}); Echo("You chose $cal_params{e0}"); }) -> grid(-row=>5, -column=>0, -columnspan=>2, -sticky=>'we'); $widget{calib_zero} = $frame -> Button(-text=>'Find zero-crossing', @button_list, -state=>'disabled', -command=>sub{cal_zero($current, \%cal_params)}, ) -> grid(-row=>6, -column=>0, -columnspan=>2, -sticky=>'we'); ## replot button $widget{calib_replot} = $frame -> Button(-text=>'Replot', @button_list, -command=>sub{ Error("Replot aborted: " . $groups{$current}->{label} . " is not an xmu group."), return unless ($groups{$current}->{is_xmu}); my $str = 'em'; ($str = 'emn') if ($cal_params{display} eq 'norm(E)'); ($str = 'emd') if ($cal_params{display} eq 'deriv(E)'); ($str = 'em2') if ($cal_params{display} eq 'second deriv'); $str .= 's' x $cal_params{iterations}; ##print $str, $/; $cal_params{str} = $str; $plot_features{suppress_markers} = 1; $groups{$current}->plotE($str, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $cal_params{e0}, $cal_params{str}); Echo("Replotted $groups{$current}->{label}"); }) -> grid(-row=>7, -column=>0, -columnspan=>2, -sticky=>'we'); ## calibrate button $widget{calib_calibrate} = $frame -> Button(-text=>'Calibrate', @button_list, -command=>sub{ Echo("Calibration aborted: \"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; Error("Calibration aborted: " . $groups{$current}->{label} . " is not an xmu group."), return unless ($groups{$current}->{is_xmu}); my $delta = $cal_params{cal_to} - $cal_params{e0}; $cal_params{e0} = $cal_params{cal_to}; $groups{$current}->{bkg_eshift} += $delta; $groups{$current}->{bkg_eshift} = sprintf("%.4f", $groups{$current}->{bkg_eshift}); if ($groups{$current}->{reference} and exists $groups{$groups{$current}->{reference}}) { $groups{$groups{$current}->{reference}}->make(bkg_eshift=>$groups{$current}->{bkg_eshift}); $groups{$groups{$current}->{reference}}->make(bkg_e0=>$groups{$groups{$current}->{reference}}->{bkg_e0}+$groups{$current}->{bkg_eshift}); }; $groups{$current}->{bkg_e0} = $cal_params{e0}; $groups{$current} -> make(update_bkg=>1); my $str = 'em'; ($str = 'emn') if ($cal_params{display} eq 'norm(E)'); ($str = 'emd') if ($cal_params{display} eq 'deriv(E)'); ($str = 'em2') if ($cal_params{display} eq 'second deriv'); $str .= 's' x $cal_params{iterations}; $cal_params{str} = $str; $plot_features{suppress_markers} = 1; $groups{$current}->plotE($str, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $cal_params{e0}, $cal_params{str}); $groups{$current}->make(update_bkg=>1); project_state(0); Echo("Calibrated to $cal_params{cal_to}"); }) -> grid(-row=>8, -column=>0, -columnspan=>2, -sticky=>'we'); $widget{calib_zero} -> configure(-state=>($cal_params{display} eq 'second deriv') ? 'normal' : 'disabled'); $groups{$current} -> dispose("set $current.deriv = deriv($current.xmu)/deriv($current.energy)\n", $dmode); my $str = 'em'; ($str = 'emn') if ($cal_params{display} eq 'norm(E)'); ($str = 'emd') if ($cal_params{display} eq 'deriv(E)'); ($str = 'em2') if ($cal_params{display} eq 'second deriv'); $str .= 's' x $cal_params{iterations}; $cal_params{str} = $str; $plot_features{suppress_markers} = 1; $groups{$current}->plotE($str, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $cal_params{e0}, $cal_params{str}); $plotsel -> raise('e'); $top -> update; }; sub cal_pluck { my ($group, $str) = @_; Error("Calibration display aborted: " . $groups{$group}->{label} . " is not an xmu group."), return unless ($groups{$group}->{is_xmu}); Echonow("Select a point from the plot"); $groups{$group} -> dispose('cursor(crosshair=true)', 1); my ($xx, $yy) = (Ifeffit::get_scalar('cursor_x'), Ifeffit::get_scalar('cursor_y')); return sprintf("%.3f", $xx); }; ## show the edge energy marker in a calibration plot, take care to ## deal well with derivative sub cal_marker { my ($g, $e, $str) = @_; Error("Calibration display aborted: " . $groups{$g}->{label} . " is not an xmu group."), return unless ($groups{$g}->{is_xmu}); my $command = ""; my $xarr = "\"$g.energy+$groups{$g}->{bkg_eshift}\""; if ($str =~ /(s+)/) { my $iterations = length($1); my $suff = 'xmu'; if ($groups{$g}->{not_data}) { $suff = 'det'; } elsif ($str =~ /n/) { $suff = 'norm'; }; $groups{$g}->dispose("set $g.smooth = $g.$suff", $dmode); foreach (1 .. $iterations) { $groups{$g}->dispose("set $g.smooth = smooth($g.smooth)", $dmode); }; }; my $suff = "xmu"; ($str =~ /n/) and ($suff = "norm"); ($str =~ /s/) and ($suff = "smooth"); ($str =~ /d/) and ($suff = "deriv"); if ($str =~ /2/) { $command .= "set $g.second = deriv($g.deriv)/deriv($g.energy)\n"; $suff = "second"; }; my $yarr = "$g.$suff"; my $yoff = $groups{$g}->{plot_yoffset}; $command .= "pmarker $xarr, $yarr, $e, $plot_features{marker}, $plot_features{markercolor}, $yoff\n"; ##($str =~ /^d/) and ($command .= "erase $g.deriv\n"); $groups{$g} -> dispose($command, $dmode); $last_plot='e'; }; sub cal_zero { my ($g, $r_hash) = @_; my $str = $$r_hash{str}; $$r_hash{zero_skip_plot} ||= 0; my $suff = 'xmu'; if ($groups{$g}->{not_data}) { $suff = 'det'; } elsif ($str =~ /n/) { $suff = 'norm'; }; if ($str =~ /(s+)/) { my $iterations = length($1); $groups{$g}->dispose("set $g.smooth = $g.$suff", $dmode); foreach (1 .. $iterations) { $groups{$g}->dispose("set $g.smooth = smooth($g.smooth)", $dmode); }; $suff = 'smooth'; }; $groups{$g}->dispose("set($g.y = deriv($g.$suff)/deriv($g.energy), $g.y = deriv($g.y)/deriv($g.energy))\n", $dmode); my @x = map {$_ + $groups{$g}->{bkg_eshift}} Ifeffit::get_array("$g.energy"); my @y = Ifeffit::get_array("$g.y"); my $e0index = 0; foreach my $e (@x) { last if ($e > $$r_hash{e0}); ++$e0index; }; my ($enear, $ynear) = ($x[$e0index], $y[$e0index]); my ($ratio, $i) = (1, 1); my ($above, $below) = (0,0); while (1) { # find points that bracket the zero crossing (($above, $below) = (0,0)), last unless (exists($y[$e0index + $i]) and $y[$e0index]); $ratio = $y[$e0index + $i] / $y[$e0index]; # this ratio is negative for a points bracketing the zero crossing ($above, $below) = ($e0index+$i, $e0index+$i-1); last if ($ratio < 0); (($above, $below) = (0,0)), last unless exists($y[$e0index - $i]); $ratio = $y[$e0index - $i] / $y[$e0index]; # this ratio is negative for a points bracketing the zero crossing ($above, $below) = ($e0index-$i+1, $e0index-$i); last if ($ratio < 0); ++$i; Error("Could not find zero crossing."), return 0 if ($i == 4000); }; Error("Could not find zero crossing."), return if (($above == 0) and ($below == 0)); ## linearly interpolate between points that bracket the zero crossing $$r_hash{e0} = sprintf("%.3f", $x[$below] - ($y[$below]/($y[$above]-$y[$below])) * ($x[$above] - $x[$below])); return if $$r_hash{zero_skip_plot}; $plot_features{suppress_markers} = 1; $groups{$current}->plotE($$r_hash{str}, $dmode, \%plot_features, \@indicator); $plot_features{suppress_markers} = 0; &cal_marker($current, $$r_hash{e0}, $$r_hash{str}); $groups{$g}->dispose("erase $g.y $g.smooth", $dmode); Echo("Found zero crossing at $$r_hash{e0} in group \"$groups{$g}->{label}\"."); }; ## END OF DATA CALIBRATION SUBSECTION ########################################################################################## ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/sa_fluo.pl������������������������������������������������������������0000644�0001750�0001750�00000110472�11131403773�017303� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006, 2009 Bruce Ravel ## possible features: ## * plot buttons for E, k , R ## * checkbutton for constraining phi+theta=90 ## * weight percentages in formula sub sa { ## do not change modes unless there is xmu data Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); my @keys = (); foreach my $k (&sorted_group_list) { (($groups{$k}->{is_xmu}) or ($groups{$k}->{is_chi})) and push @keys, $k; }; Error("You need at least one xmu or chi group to do self-absorption corrections"), return unless (@keys); #$top -> Busy; ## you must define a hash which will contain the parameters needed ## to perform the task. the $hash_pointer global variable will point ## to this hash for use in set_properties. you might draw these ## values from configuration parameters, as in the commented out ## example my %safluo_params = (angle_in => $config{sa}{angle_in}, angle_out => $config{sa}{angle_out}, formula => "", thickness => $config{sa}{thickness}, algorithm => $config{sa}{algorithm}); my %explain = (fluo => "Correct XANES spectra, mu(E), and EXAFS, chi(k). The sample is presumed to be infinitely thick.", booth => "Correct EXAFS spectra, chi(k), for samples of any thickness.", troger => "Correct EXAFS spectra, chi(k), but only for thick samples.", atoms => "Correct EXAFS spectra, chi(k), using corrections to S0^2 and sigma^2, but only for thick samples.", ); my $grey = $config{colors}{disabledforeground}; my $black = $config{colors}{foreground}; my $blue = $config{colors}{activehighlightcolor}; ## The Athena standard for analysis chores that need a specialized ## plotting range is to save the plotting range from the main view ## and restore it when the main view is restored my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = $config{sa}{emin}; $plot_features{emax} = $config{sa}{emax}; project_state($ps); # don't toggle if currently saved ## these two global variables must be set before this view is ## displayed. these are used at the level of set_properties to ## perform chores appropriate to this dialog when changing the ## current group $fat_showing = 'sa'; $hash_pointer = \%safluo_params; ## disable many menus. this makes the chore of managing the views ## much easier. the idea is that the main view is "home base". if ## you want to do a different analysis chore, you must first return ## to the main view map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $safluo = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); ## global variable identifying which Frame is showing $which_showing = $safluo; ## the standard label along the top identifying this analysis chore $safluo -> Label(-text => "Self Absorption Corrections", -font => $config{fonts}{large}, -foreground => $config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## a good solution to organizing widgets is to stack frames, so ## let's make a frame for the standard and the other. note that the ## "labels" are actually flat buttons which display hints in the ## echo area my $top = $safluo -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x'); my $frame = $top -> LabFrame(-label => 'Algorithm', -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-side=>'left', -fill=>'both', -expand=>1); $widget{safluo_fluo} = $frame -> Radiobutton(-text => 'XANES (Fluo)', -selectcolor => $config{colors}{single}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -command => sub{$widget{safluo_thickness} -> configure(-state=>'disabled'); map { $widget{$_}->configure(-foreground=>$grey) } (qw(safluo_thickness safluo_thickness_lab safluo_thickness_lab2)); $widget{safluo_make} -> configure(-state=>'disabled'); $groups{$current}->plotE('emn', $dmode, \%plot_features, \@indicator) if $groups{$current}->{is_xmu}; $last_plot = 'e'; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); Echo($explain{fluo}); }, -value => 'fluo', -variable => \$safluo_params{algorithm}) -> pack(-side=>'top', -anchor=>'w', -padx=>2, -pady=>2); $frame -> Radiobutton(-text => 'EXAFS (Booth)', -selectcolor => $config{colors}{single}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -command => sub{$widget{safluo_thickness} -> configure(-state=>'normal'); map { $widget{$_}->configure(-foreground=>$blue) } (qw(safluo_thickness_lab safluo_thickness_lab2)); $widget{safluo_thickness}->configure(-foreground=>$black); $widget{safluo_make} -> configure(-state=>'disabled'); my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); Echo($explain{booth}); }, -value => 'booth', -variable => \$safluo_params{algorithm}) -> pack(-side=>'top', -anchor=>'w', -padx=>2, -pady=>2); $frame -> Radiobutton(-text => 'EXAFS (Troger)', -selectcolor => $config{colors}{single}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -command => sub{$widget{safluo_thickness} -> configure(-state=>'disabled'); map { $widget{$_}->configure(-foreground=>$grey) } (qw(safluo_thickness safluo_thickness_lab safluo_thickness_lab2)); $widget{safluo_make} -> configure(-state=>'disabled'); my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); Echo($explain{troger}); }, -value => 'troger', -variable => \$safluo_params{algorithm}) -> pack(-side=>'top', -anchor=>'w', -padx=>2, -pady=>2); $frame -> Radiobutton(-text => 'EXAFS (Atoms)', -selectcolor => $config{colors}{single}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -command => sub{$widget{safluo_thickness} -> configure(-state=>'disabled'); map { $widget{$_}->configure(-foreground=>$grey) } (qw(safluo_thickness safluo_thickness_lab safluo_thickness_lab2)); $widget{safluo_make} -> configure(-state=>'disabled'); my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); Echo($explain{atoms}); }, -value => 'atoms', -variable => \$safluo_params{algorithm}) -> pack(-side=>'top', -anchor=>'w', -padx=>2, -pady=>2); $frame = $top -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'right', -fill=>'x'); $frame -> Label(-text=>"Group:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>0, -column=>0, -sticky=>'e', -pady=>3); $widget{safluo_group} = $frame -> Label(-anchor=>'w') -> grid(-row=>0, -column=>1, -columnspan=>4, -sticky=>'ew', -pady=>3); $frame -> Label(-text=>"Element:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>1, -column=>0, -sticky=>'e', -pady=>3); $widget{safluo_elem} = $frame -> Label(-width=>5, -anchor=>'w') -> grid(-row=>1, -column=>1, -sticky=>'w', -pady=>3); $frame -> Label(-text=>" ", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>1, -column=>2, -sticky=>'e', -pady=>3); $frame -> Label(-text=>"Edge:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>1, -column=>3, -sticky=>'e', -pady=>3); $widget{safluo_edge} = $frame -> Label(-width=>3, -anchor=>'w') -> grid(-row=>1, -column=>4, -sticky=>'w', -pady=>3); $frame -> Label(-text=>"Formula:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>2, -column=>0, -sticky=>'e', -pady=>3); $widget{safluo_formula}= $frame -> Entry(-textvariable=>\$safluo_params{formula}) -> grid(-row=>2, -column=>1, -columnspan=>4, -sticky=>'ew', -pady=>3); $widget{safluo_formula} -> bind("<KeyPress-Return>"=>sub{dispatch_sa(\%safluo_params)}); $frame -> Label(-text=>"Angle in:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>3, -column=>0, -sticky=>'e', -pady=>3); $widget{safluo_angle_in} = $frame -> NumEntry(-width => 4, -orient => 'horizontal', -foreground => $config{colors}{foreground}, -textvariable => \$safluo_params{angle_in}, -minvalue => 0, -maxvalue => 90, ) -> grid(-row=>3, -column=>1, -sticky=>'w', -pady=>3); $widget{safluo_angle_in} -> bind("<KeyPress-Return>"=>sub{dispatch_sa(\%safluo_params)}); $frame -> Label(-text=>"Angle out:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>3, -column=>3, -sticky=>'e', -pady=>3); $widget{safluo_angle_out} = $frame -> NumEntry(-width => 4, -orient => 'horizontal', -foreground => $config{colors}{foreground}, -textvariable => \$safluo_params{angle_out}, -minvalue => 0, -maxvalue => 90, ) -> grid(-row=>3, -column=>4, -sticky=>'w', -pady=>3); $widget{safluo_angle_out} -> bind("<KeyPress-Return>"=>sub{dispatch_sa(\%safluo_params)}); $widget{safluo_thickness_lab} = $frame -> Label(-text=>"Thickness:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>4, -column=>0, -sticky=>'e', -pady=>3); $widget{safluo_thickness} = $frame -> Entry(-width => 8, -foreground => $config{colors}{foreground}, -textvariable => \$safluo_params{thickness}, -validate => 'key', -validatecommand => [\&set_variable, 'safluo_thickness'] ) -> grid(-row=>4, -column=>1, -sticky=>'ew', -pady=>3); $widget{safluo_thickness} -> bind("<KeyPress-Return>"=>sub{dispatch_sa(\%safluo_params)}); $widget{safluo_thickness_lab2} = $frame -> Label(-text => "mic.", -foreground => $config{colors}{activehighlightcolor},) -> grid(-row=>4, -column=>2, -sticky=>'w', -pady=>3); ## this is a spacer frame which pushes all the widgets to the top #$safluo -> Frame(-background=>$config{colors}{darkbackground}) # -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $safluo -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{## restore the main view ##$groups{$current} -> dispose("erase s___a.resid s___a.postline s___a___nor\n", $dmode); $groups{$current} -> dispose("erase s___a___nor\n", $dmode); $groups{$current} -> dispose("erase \@group s___a\n", $dmode); &reset_window($safluo, "self absorption", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $safluo -> Button(-text=>'Document section: self absorption corrections', @button_list, -command=>sub{pod_display("process::sa.pod") }) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## now begin setting up the widgets you need for your new analysis ## feature ## now a new frame buttons $frame = $safluo -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -pady=>8); $widget{safluo_plot} = $frame -> Button(-text=>"Plot data and correction", @button_list, -command=>sub{dispatch_sa(\%safluo_params)}) -> pack(-fill=>'x'); $frame -> Button(-text=>'Plot information depth', @button_list, -command=>sub{dispatch_sa(\%safluo_params, 'info')}) -> pack(-fill=>'x'); $widget{safluo_make} = $frame -> Button(-text=>"Make corrected data group", @button_list, -command=>sub{sa_group($current,\%safluo_params)}) -> pack(-fill=>'x'); $frame = $safluo -> LabFrame(-label=>'Feedback', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-pady=>3, -padx=>3, -ipady=>3, -ipadx=>3, -fill=>'both', -expand=>1); $widget{safluo_feedback} = $frame -> Scrolled('ROText', -height => 1, -width => 1, -scrollbars => 'osoe', -wrap => 'none', -font => $config{fonts}{entry}) -> pack(-fill=>'both', -padx=>2, -pady=>2, -expand=>1); $widget{safluo_feedback} -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}); $widget{safluo_feedback} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}); $widget{safluo_feedback} -> tagConfigure('margin', -lmargin1=>4, -lmargin2=>4); $widget{safluo_feedback} -> tagConfigure('error', -lmargin1=>4, -lmargin2=>4, -foreground=>'red3'); BindMouseWheel($widget{safluo_feedback}); ## disable mouse-3 my @swap_bindtags = $widget{safluo_feedback}->Subwidget('rotext')->bindtags; $widget{safluo_feedback} -> Subwidget('rotext') -> bindtags([@swap_bindtags[1,0,2,3]]); $widget{safluo_feedback} -> Subwidget('rotext') -> bind('<Button-3>' => sub{$_[0]->break}); $widget{safluo_feedback} -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); ## disable thickness for Fluo, Troger, Atoms correction unless ($safluo_params{algorithm} eq 'booth') { $widget{safluo_thickness} -> configure(-state=>'disabled'); ##map { print $_, " ", ref $widget{$_}, $/ } foreach my $w ('safluo_thickness', 'safluo_thickness_lab', 'safluo_thickness_lab2') { #print $w, " ", ref $widget{$w}, " ", $config{colors}{disabledforeground}, $/; $widget{$w}->configure(-foreground=>$grey); }; }; ## insert group dependent data $widget{safluo_group} -> configure(-text=>$groups{$current}->{label}); $widget{safluo_elem} -> configure(-text=>$groups{$current}->{bkg_z}); $widget{safluo_edge} -> configure(-text=>$groups{$current}->{fft_edge}); ## configure the buttons, insert the formula if it exists my $is_xmu = $groups{$current}->{is_xmu}; $widget{safluo_plot} -> configure(-state=>($is_xmu) ? 'normal' : 'disabled'); $widget{safluo_make} -> configure(-state=>'disabled'); $widget{safluo_formula} -> focus; ## disable the Fluo button for chi data unless ($is_xmu) { ($safluo_params{algorithm} = "booth") if ($safluo_params{algorithm} eq 'fluo'); $widget{safluo_fluo} -> configure(-state=>'disabled'); }; foreach my $k (qw(formula thickness angle_in angle_out)) { $safluo_params{$k} = $groups{$current}->{"sa_$k"} if (exists $groups{$current}->{"sa_$k"} and $groups{$current}->{"sa_$k"} !~ /^\s*$/); }; ## make a nice plot if ($safluo_params{algorithm} eq 'fluo') { $groups{$current}->plotE('emn', $dmode, \%plot_features, \@indicator) if $is_xmu; $last_plot = 'e'; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); } else { my $str = 'k'.$plot_features{k_w}; $groups{$current}->plotk($str, $dmode, \%plot_features, \@indicator) if $is_xmu; $last_plot = 'k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); }; $top -> update; ## and finally.... #$top -> Unbusy; }; sub dispatch_sa { my $rparams = $_[0]; my $algorithm = $_[1] || 'correction'; unless ($$rparams{formula}) { $widget{safluo_feedback} -> insert('end', "\nInput error:\n\tYou did not specify a chemical formula", ['error']); Error("You did not specify a chemical formula"); return; }; if ($$rparams{thickness} <= 0) { $widget{safluo_feedback} -> insert('end', "\nInput error:\n\tThe thickness must be a positive number", ['error']); Error("The thickness must be a positive number"); return; }; SWITCH: { sa_info_depth($rparams), last SWITCH if ($algorithm eq 'info'); do_safluo($rparams), last SWITCH if ($$rparams{algorithm} eq 'fluo'); do_sabooth($rparams), last SWITCH if ($$rparams{algorithm} eq 'booth'); do_satroger($rparams), last SWITCH if ($$rparams{algorithm} eq 'troger'); do_saatoms($rparams), last SWITCH if ($$rparams{algorithm} eq 'atoms'); }; }; sub do_safluo { my $rparams = $_[0]; Echo("Doing Fluo correction"); $top -> Busy; my $e0shift = $groups{$current}->{bkg_eshift}; my ($ok, $efluo, $rcount) = sa_feedback($rparams); unless ($ok) { Error("Error parsing formula."); $top -> Unbusy; return; }; my $eplus = $groups{$current}->{bkg_e0} + $groups{$current}->{bkg_nor1} + $e0shift; my $enominal = Xray::Absorption -> get_energy($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}); ($eplus = $enominal + 10) if ($eplus < $enominal); my ($barns_fluo, $barns_plus) = (0,0); my $mue_plus = 0; if ($ok) { foreach my $k (keys(%$rcount)) { ## compute contribution to mu_total at the fluo energy $barns_fluo += $$rcount{$k} * Xray::Absorption -> cross_section($k, $efluo); if (lc($k) eq lc(get_symbol($groups{$current}->{bkg_z}))) { ## compute contribution to mu_abs at the above edge energy $mue_plus = $$rcount{$k} * Xray::Absorption -> cross_section($k, $eplus); } else { ## compute contribution to mu_back at the above edge energy $barns_plus += $$rcount{$k} * Xray::Absorption -> cross_section($k, $eplus); }; }; }; unless ($mue_plus > 0) { $widget{safluo_feedback} -> insert('end', "\nUnable to compute cross section of absorber above the edge", ['error']); $top -> Unbusy; return; }; my $mut_fluo = $barns_fluo; my $mub_plus = $barns_plus; my $beta = sprintf("%.6f", $mut_fluo/$mue_plus); my $gammaprime = sprintf("%.6f", $mub_plus/$mue_plus); my $angle_ratio = sprintf("%.6f", sin(PI*$$rparams{angle_in}/180) / sin(PI*$$rparams{angle_out}/180)); my @energy = Ifeffit::get_array($current.".energy"); my @mub = (); foreach my $e (@energy) { my $barns = 0; foreach my $k (keys(%$rcount)) { next if (lc($k) eq lc(get_symbol($groups{$current}->{bkg_z}))); $barns += Xray::Absorption -> cross_section($k, $e+$e0shift) * $$rcount{$k}; }; push @mub, $barns; }; $groups{$current} -> dispose("## inserted s___a.mub into ifeffit's memory...", $dmode); Ifeffit::put_array("s___a.mub", \@mub); my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; my $cmd = "## compute self absorption corrected data array using method of Haskel's Fluo\n"; $cmd .= "set(s___a.energy = $current.energy+$e0shift,\n"; $cmd .= " s___a.num = $current.$suff * ($beta*$angle_ratio + s___a.mub/$mue_plus),\n"; $cmd .= " s___a.den = ($beta*$angle_ratio + $gammaprime + 1) - $current.$suff,\n"; $cmd .= " s___a.sacorr = s___a.num / s___a.den,\n"; $cmd .= " ___x = max(ceil(s___a.sacorr), abs(floor(s___a.sacorr))) )"; $groups{$current} -> dispose($cmd, $dmode); my $maxval = Ifeffit::get_scalar("___x"); $groups{$current} -> plotE('emn', $dmode, \%plot_features, \@indicator); my $color = $plot_features{c1}; $groups{$current} -> dispose("plot(s___a.energy, s___a.sacorr, style=lines, color=\"$color\", key=\"SA corrected\")", $dmode); $last_plot='e'; $plotsel->raise('e') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); if ($maxval > 30) { my $message = " Yikes! This correction seems to be numerically unstable. Among the common reasons for this are: 1. Providing the wrong chemical formula 2. Having data from a sample that is not in the infinitely thick limit (the Fluo algorithm is not valid in the thin sample limit) 3. Not including the matrix containing the sample in the formula for the stoichiometry (for instance, the formula for an aqueous solution must include the amount of H2O relative to the sample) "; $widget{safluo_feedback} -> insert('1.0', $message, ['error']); }; $groups{$current} -> MAKE(sa_formula => $$rparams{formula}, sa_thickness => $$rparams{thickness}, sa_angle_in => $$rparams{angle_in}, sa_angle_out => $$rparams{angle_out}, ); project_state(0); $widget{safluo_make} -> configure(-state=>'normal'); Echo("Doing Fluo correction ... done!"); $top -> Unbusy; }; ## all calculations done in microns!! sub do_sabooth { my $rparams = $_[0]; Echo("Doing Booth/Bridges correction"); $top -> Busy; my $e0shift = $groups{$current}->{bkg_eshift}; my ($ok, $efluo, $rcount) = sa_feedback($rparams); unless ($ok) { Error("Error parsing formula."); $top -> Unbusy; return; }; my ($barns_fluo, $barns_plus) = (0,0); my $mue_plus = 0; my ($barns, $amu) = (0,0); foreach my $el (keys(%$rcount)) { $barns += Xray::Absorption -> cross_section($el, $efluo) * $$rcount{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $$rcount{$el}; }; my $muf = sprintf("%.6f", $barns / $amu / 1.6607143); unless ($muf > 0) { $widget{safluo_feedback} -> delete('1.0', 'end'); $widget{safluo_feedback} -> insert('end', "\nUnable to compute cross section of absorber at the fluorescence energy", ['error']); Error("Unable to compute cross section of absorber at the fluorescence energy"); $top -> Unbusy; return; }; $groups{$current} -> dispose("erase \@group s___a", $dmode); $groups{$current}->dispatch_bkg if $groups{$current}->{update_bkg}; my @k = Ifeffit::get_array($current.".k"); my @mut = (); my @mua = (); my $abs = ucfirst( lc(get_symbol($groups{$current}->{bkg_z})) ); my $amuabs = Xray::Absorption -> get_atomic_weight($abs); foreach my $kk (@k) { my ($barns, $amu) = (0,0); my $e = $groups{$current}->k2e($kk) + $groups{$current}->{bkg_e0} + $e0shift; foreach my $el (keys(%$rcount)) { ##next if (lc($el) eq lc(get_symbol($groups{$current}->{bkg_z}))); $barns += Xray::Absorption -> cross_section($el, $e) * $$rcount{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $$rcount{$el}; }; ## 1 amu = 1.6607143 x 10^-24 gm push @mua, $$rcount{$abs} * Xray::Absorption -> cross_section($abs, $e) / $amu / 1.6607143; push @mut, $barns / $amu / 1.6607143; }; $groups{$current} -> dispose("## inserted s___a.mut and s___a.mua into ifeffit's memory...", $dmode); $groups{$current} -> dispose("## compute self absorption corrected data array using method of Booth and Bridges", $dmode); Ifeffit::put_array("s___a.mut", \@mut); Ifeffit::put_array("s___a.mua", \@mua); my $dd = $$rparams{thickness} * 10e-4; # my $avg = 0; # map { $avg += $_ } @mua; # $avg /= ($#mua + 1); # $groups{$current} -> dispose("set ___x = ceil($current.chi)", 1); # my $chimax = Ifeffit::get_scalar("___x"); my $angle_ratio = sprintf("%.6f", sin(PI*$$rparams{angle_in}/180) / sin(PI*$$rparams{angle_out}/180)); my $precmd = "set(s___a.alpha = s___a.mut + $angle_ratio*$muf,\n"; $precmd .= " s___a.exparg = $dd*s___a.alpha/sin(pi*$$rparams{angle_in}/180),\n"; $precmd .= " s___a.beta = s___a.mua * exp(-1 * s___a.exparg) * s___a.exparg,\n"; $precmd .= " s___a.gamma = 1 - exp(-1 * s___a.exparg),\n"; $precmd .= " s___a.term1 = s___a.gamma*(s___a.alpha - s___a.mua*($current.chi+1)) + s___a.beta,\n"; $precmd .= " s___a.term2 = 4*s___a.alpha*s___a.beta*s___a.gamma*$current.chi,\n"; $precmd .= " s___a.sqrtarg = s___a.term1**2 + s___a.term2)\n"; $groups{$current} -> dispose($precmd, $dmode); $groups{$current} -> dispose("set(___x = floor(s___a.beta), ___xx = floor(s___a.sqrtarg))", 1); my $betamin = Ifeffit::get_scalar("___x"); my $isneg = Ifeffit::get_scalar("___xx"); my $thickcheck = ($betamin < 10e-7) || ($isneg < 0); my $message; my $cmd = ""; if ($thickcheck > 0.005) { $widget{safluo_feedback} -> insert('end', "\nYou are in the thick sample limit.\nUsing the thick limit approximation.\n", ['margin']); $cmd .= "## thick limit\n"; $cmd .= "set(s___a.s = s___a.mua/s___a.alpha,\n"; $cmd .= " s___a.denom = (1 - s___a.s*($current.chi + 1)),\n"; $cmd .= " s___a.chi = $current.chi / s___a.denom)\n"; $message = "(thick sample limit)"; } else { $widget{safluo_feedback} -> insert('end', "\nYou are in the thin sample regime.\nUsing the nearly exact expression.\n", ['margin']); $cmd .= "## thin regime\n"; $cmd .= "set(s___a.chi = (-1 * s___a.term1 + sqrt(s___a.sqrtarg)) / (2*s___a.beta))\n"; $message = "(thin sample regime)"; }; $groups{$current} -> dispose($cmd, $dmode); my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); my $color = $plot_features{c1}; $groups{$current} -> dispose("plot($current.k, \"s___a.chi*$current.k**$plot_features{k_w}\", style=lines, color=\"$color\", key=\"SA corrected\")", $dmode); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); $groups{$current} -> MAKE(formula=>$$rparams{formula}); project_state(0); $widget{safluo_make} -> configure(-state=>'normal'); Echo("Doing Booth/Bridges correction $message ... done!"); $top -> Unbusy; }; sub do_satroger { my $rparams = $_[0]; Echo("Doing Troger et al. correction"); $top -> Busy; my $e0shift = $groups{$current}->{bkg_eshift}; my ($ok, $efluo, $rcount) = sa_feedback($rparams); unless ($ok) { Error("Error parsing formula."); $top -> Unbusy; return; }; my ($barns, $amu) = (0,0); foreach my $el (keys(%$rcount)) { $barns += Xray::Absorption -> cross_section($el, $efluo) * $$rcount{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $$rcount{$el}; }; my $muf = sprintf("%.6f", $barns / $amu / 1.6607143); my $angle_ratio = sprintf("%.6f", sin(PI*$$rparams{angle_in}/180) / sin(PI*$$rparams{angle_out}/180)); my @k = Ifeffit::get_array($current.".k"); my @mut = (); my @mua = (); my $abs = ucfirst( lc(get_symbol($groups{$current}->{bkg_z})) ); foreach my $kk (@k) { my $barns = 0; my $e = $groups{$current}->k2e($kk) + $groups{$current}->{bkg_e0} + $e0shift; foreach my $el (keys(%$rcount)) { $barns += Xray::Absorption -> cross_section($el, $e) * $$rcount{$el}; }; ## 1 amu = 1.6607143 x 10^-24 gm push @mut, $barns / $amu / 1.6607143; push @mua, $$rcount{$abs} * Xray::Absorption -> cross_section($abs, $e) / $amu / 1.6607143; }; $groups{$current} -> dispose("## compute self absorption corrected data array using method of Troger et al", $dmode); $groups{$current} -> dispose("## inserted s___a.mut and s___a.mua into ifeffit's memory...", $dmode); Ifeffit::put_array("s___a.mut", \@mut); Ifeffit::put_array("s___a.mua", \@mua); my $sets = "set(s___a.alpha = s___a.mut + $angle_ratio*$muf,"; $sets .= " s___a.s = s___a.mua / s___a.alpha,"; $sets .= " s___a.chi = $current.chi / (1 - s___a.s) )"; $groups{$current} -> dispose($sets, $dmode); my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); my $color = $plot_features{c1}; $groups{$current} -> dispose("plot($current.k, \"s___a.chi*$current.k**$plot_features{k_w}\", style=lines, color=\"$color\", key=\"SA corrected\")", $dmode); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); $groups{$current} -> MAKE(formula=>$$rparams{formula}); project_state(0); $widget{safluo_make} -> configure(-state=>'normal'); Echo("Doing Troger correction ... done!"); $top -> Unbusy; }; sub do_saatoms { my $rparams = $_[0]; Echo("Doing Atoms correction"); $top -> Busy; my $e0shift = $groups{$current}->{bkg_eshift}; my ($ok, $efluo, $rcount) = sa_feedback($rparams); unless ($ok) { Error("Error parsing formula."); $top -> Unbusy; return; }; my $mm_sigsqr = Xray::FluorescenceEXAFS->mcmaster($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}); my $i0_sigsqr = Xray::FluorescenceEXAFS->i_zero($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}, {nitrogen=>1,argon=>0,krypton=>0}); my ($self_amp, $self_sigsqr) = Xray::FluorescenceEXAFS->self($groups{$current}->{bkg_z}, $groups{$current}->{fft_edge}, $rcount); my $net = sprintf("%.6f", $self_sigsqr+$i0_sigsqr+$i0_sigsqr); my $answer .= sprintf("\nSelf amplitude : %6.3f\n", $self_amp); $answer .= sprintf("Self : %8.5f A^2\n", $self_sigsqr); $answer .= sprintf("Normalization : %8.5f A^2\n", $mm_sigsqr); $answer .= sprintf("I0 : %8.5f A^2\n", $i0_sigsqr); $answer .= sprintf(" net sigma^2 : %8.5f A^2\n", $net); $widget{safluo_feedback} -> insert('end', $answer, ['margin']); $groups{$current} -> dispose("set(s___a.chi = $self_amp * $current.chi * exp($net*$current.k^2))", $dmode); my $str = 'k'.$plot_features{k_w}; $groups{$current} -> plotk($str, $dmode, \%plot_features, \@indicator); my $color = $plot_features{c1}; $groups{$current} -> dispose("plot($current.k, \"s___a.chi*$current.k**$plot_features{k_w}\", style=lines, color=\"$color\", key=\"SA corrected\")", $dmode); $last_plot='k'; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); $groups{$current} -> MAKE(formula=>$$rparams{formula}); project_state(0); $widget{safluo_make} -> configure(-state=>'normal'); Echo("Doing Atoms correction ... done!"); $top -> Unbusy; }; sub sa_group { my ($parent, $rparams) = @_; my ($group, $label) = ("SA ".$groups{$parent}->{label}, ""); ($group, $label) = group_name($group); $label = "SA ".$groups{$parent}->{label}; $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>$label); ## copy the titles my $line = Xray::Absorption->get_Siegbahn_full($$rparams{line}); my $method = ""; SWITCH: { $method = "Haskel's Fluo", last SWITCH if ($$rparams{algorithm} eq 'fluo'); $method = "Booth and Bridges", last SWITCH if ($$rparams{algorithm} eq 'booth'); $method = "Troger et al.", last SWITCH if ($$rparams{algorithm} eq 'troger'); $method = "correction terms from Atoms", last SWITCH if ($$rparams{algorithm} eq 'atoms'); }; push @{$groups{$group}->{titles}}, "Self absorption correction of \"$groups{$parent}->{label}\" using method of $method"; if ($$rparams{algorithm} eq 'booth') { push @{$groups{$group}->{titles}}, "+ $groups{$parent}->{bkg_z} $groups{$parent}->{fft_edge} edge, computed using the $groups{$parent}->{bkg_z} $line line", "+ Formula=$$rparams{formula}, Thickness=$$rparams{thickness} microns", "+ Incident angle=$$rparams{angle_in} degrees, Outgoing angle=$$rparams{angle_out} degrees"; } else { push @{$groups{$group}->{titles}}, "+ $groups{$parent}->{bkg_z} $groups{$parent}->{fft_edge} edge, computed using the $groups{$parent}->{bkg_z} $line line", "+ Formula=$$rparams{formula}, Incident/Outgoing angles: [$$rparams{angle_in}, $$rparams{angle_out}] degrees"; }; $groups{$group} -> make(file=>"Self absorption correction of \"$groups{$parent}->{label}\""); foreach (@{$groups{$parent}->{titles}}) { push @{$groups{$group}->{titles}}, $_; }; $groups{$group} -> put_titles; $groups{$group} -> set_to_another($groups{$parent}); $groups{$group} -> make(is_rsp => 0, is_qsp => 0, is_bkg => 0, not_data => 0, bkg_eshift=>0); if ($$rparams{algorithm} eq 'fluo') { ## xanes correction $groups{$group} -> make(is_xmu => 1, is_chi => 0); $groups{$group} -> dispose("set($group.energy = s___a.energy, $group.xmu = s___a.sacorr)", $dmode); } else { ## exafs correction $groups{$group} -> make(is_xmu => 0, is_chi => 1); $groups{$group} -> dispose("set($group.k = $parent.k, $group.chi = s___a.chi)", $dmode); }; ++$line_count; fill_skinny($list, $group, 1, 1); Echo("Saved absorption corrected data group."); my $memory_ok = $groups{$group} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; ## do some chores common to all algorithms sub sa_feedback { my $rparams = $_[0]; $widget{safluo_feedback} -> delete('1.0', 'end'); SWITCH: { $$rparams{line} = 'Ka1', last SWITCH if (lc($groups{$current}->{fft_edge}) eq 'k'); $$rparams{line} = 'La1', last SWITCH if (lc($groups{$current}->{fft_edge}) eq 'l3'); $$rparams{line} = 'Lb1', last SWITCH if (lc($groups{$current}->{fft_edge}) eq 'l2'); $$rparams{line} = 'Lb3', last SWITCH if (lc($groups{$current}->{fft_edge}) eq 'l1'); $$rparams{line} = 'Ma', last SWITCH if (lc($groups{$current}->{fft_edge}) =~ /^m/); }; my $efluo = Xray::Absorption -> get_energy($groups{$current}->{bkg_z}, $$rparams{line}); my %count; my $ok = parse_formula($$rparams{formula}, \%count); my $answer = "\nEdge energy = " . $groups{$current}->{bkg_e0} . $/; $answer .= sprintf("The dominant fluorescence line is %s (%s)\n", Xray::Absorption -> get_Siegbahn_full($$rparams{line}), Xray::Absorption -> get_IUPAC($$rparams{line})); $answer .= sprintf("Fluorescence energy = %.2f\n", $efluo); if ($ok) { $answer .= "\n element number \n"; $answer .= " --------- ----------------\n"; foreach my $k (sort (keys(%count))) { if ($count{$k} > 0.001) { $answer .= sprintf(" %-2s %11.3f\n", $k, $count{$k}); } else { $answer .= sprintf(" %-2s %g\n", $k, $count{$k}); }; }; $widget{safluo_feedback} -> insert('end', $answer, ['margin']); } else { $widget{safluo_feedback} -> insert('end', "\nInput error:\n\t".$count{error}, ['error']); return }; return ($ok, $efluo, \%count); }; sub sa_info_depth { my $rparams = $_[0]; Echo("Computing information depth"); $top -> Busy; my $e0shift = $groups{$current}->{bkg_eshift}; my ($ok, $efluo, $rcount) = sa_feedback($rparams); unless ($ok) { Error("Error parsing formula."); $top -> Unbusy; return; }; my ($barns, $amu) = (0,0); foreach my $el (keys(%$rcount)) { $barns += Xray::Absorption -> cross_section($el, $efluo) * $$rcount{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $$rcount{$el}; }; my $muf = sprintf("%.6f", $barns / $amu / 1.6607143); my $angle_ratio = sprintf("%.6f", sin(PI*$$rparams{angle_in}/180) / sin(PI*$$rparams{angle_out}/180)); my @k = Ifeffit::get_array($current.".k"); my $kmax = ($k[$#k] > $plot_features{kmax}) ? $plot_features{kmax} : $k[$#k]; my @mut = (); foreach my $kk (@k) { my ($barns, $amu) = (0,0); my $e = $groups{$current}->k2e($kk) + $groups{$current}->{bkg_e0} + $e0shift; foreach my $el (keys(%$rcount)) { ##next if (lc($el) eq lc(get_symbol($groups{$current}->{bkg_z}))); $barns += Xray::Absorption -> cross_section($el, $e) * $$rcount{$el}; $amu += Xray::Absorption -> get_atomic_weight($el) * $$rcount{$el}; }; ## 1 amu = 1.6607143 x 10^-24 gm push @mut, $barns / $amu / 1.6607143; }; $groups{$current} -> dispose("## inserted s___a.mut into ifeffit's memory...", $dmode); Ifeffit::put_array("s___a.mut", \@mut); my $sets = "set(s___a.alpha = s___a.mut + $angle_ratio*$muf,"; $sets .= " s___a.info = 10000*sin(pi*$$rparams{angle_in}/180) / s___a.alpha)"; $groups{$current} -> dispose($sets, $dmode); my $command = "($current.k, s___a.info, xmin=$plot_features{kmin}, xmax=$kmax, "; $command .= "xlabel=k (\\A\\u-1\\d), ylabel=\"Depth (\\gmm)\", "; my $screen = "fg=$config{plot}{fg}, bg=$config{plot}{bg}, "; $screen .= ($config{plot}{grid} eq $config{plot}{bg}) ? "nogrid, " : "grid, gridcolor=$config{plot}{grid}, "; $command .= $screen; $command .= "style=lines, color=blue, key=\"\\gl(k)\", title=\"Information Depth\")"; $command = wrap("newplot", " ", $command) . $/; $groups{$current} -> dispose($command, $dmode); $top -> Unbusy; Echo("Computing information depth ... done!"); }; ## END OF SELF-ABSORPTION SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/align.pl��������������������������������������������������������������0000644�0001750�0001750�00000035614�11104141174�016743� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2008 Bruce Ravel ## ## This section of the code contains subroutines associated with ## data alignment. ## pop-up a palette for interactively aligning one scan ralative to ## another by comparing norm(E) or deriv(E) sub align_two { Echo("No data!"), return unless $current; my %align_params; $align_params{space} = $_[0]; $align_params{space} = ($align_params{space} eq 'x') ? 'em' : 'em'.$align_params{space}; ($align_params{space} = 'emdsss') if ($align_params{space} eq 'ems'); my $color = $plot_features{c1}; ##Echo("You cannot align to the Default Parameters"), return Echo("No data!"), return if ($current eq "Default Parameters"); my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; Echo("You need two or more xmu groups to align"), return unless ($#keys >= 1); $align_params{fit} = $config{align}{fit} || 'd'; $align_params{keys} = \@keys; $align_params{standard} = $keys[0]; my $standard_lab = "1: " . $groups{$keys[0]}->{label}; if ($align_params{standard} eq $current) { # make sure $current is sensible given set_properties(1, $keys[1], 0);# that $keys[0] is the standard # adjust the view my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); }; my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = $config{align}{emin}; $plot_features{emax} = $config{align}{emax}; project_state($ps); # don't toggle if currently saved $align_params{shift} = $groups{$current}->{bkg_eshift}; $align_params{prior_shift} = $groups{$current}->{bkg_eshift}; $fat_showing = 'align'; $hash_pointer = \%align_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $align = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$align -> packPropagate(0); $which_showing = $align; $align -> Label(-text=>"Data alignment", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## select the alignment standard my $frame = $align -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -pady=>8); $frame -> Label(-text=>"Standard: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>0, -column=>0, -sticky=>'e', -ipady=>2); $widget{align_menu} = $frame -> BrowseEntry(-variable => \$standard_lab, @browseentry_list, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless $this; $this -= 1; $align_params{standard}=$align_params{keys}->[$this]; #$standard_lab="$groups{$s}->{label} ($s)"; &do_eshift(\%align_params, $current); }) -> grid(-row=>0, -column=>1, -sticky=>'w'); my $i = 1; foreach my $s (@keys) { $widget{align_menu} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; ## the group for alignment is the current group in the group list $frame -> Label(-text=>"Other: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>1, -column=>0, -sticky=>'e', -ipady=>2); $widget{align_unknown} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}, ) -> grid(-row=>1, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); my $other_label; ## select the way to plot the data $frame -> Label(-text=>"Plot as: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>2, -column=>0, -sticky=>'e', -ipady=>2); my $space_label = 'xmu'; ($space_label = 'normalized xmu') if ($align_params{space} eq 'emn'); ($space_label = 'derivative') if ($align_params{space} eq 'emd'); ($space_label = 'smoothed derivative') if ($align_params{space} eq 'emdsss'); my $menu = $frame -> Optionmenu(-textvariable => \$space_label, -borderwidth=>1, -width=>19, -justify=>'right') -> grid(-row=>2, -column=>1, -sticky=>'w'); foreach my $p (qw(em emn emd emdsss)) { my $label = 'xmu'; ($label = 'normalized xmu') if ($p eq 'emn'); ($label = 'derivative') if ($p eq 'emd'); ($label = 'smoothed derivative') if ($p eq 'emdsss'); $menu -> command(-label => $label, -command=>sub{$align_params{space}=$p; $space_label=$label; &do_eshift(\%align_params, $current); }); }; ## select the fitting function $frame -> Label(-text=>"Fit as: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>3, -column=>0, -sticky=>'e', -ipady=>2); my $fit_label = 'derivative'; ($fit_label = 'smoothed derivative') if ($align_params{fit} eq 's'); $menu = $frame -> Optionmenu(-textvariable => \$fit_label, -borderwidth=>1, -width=>19, -justify=>'right') -> grid(-row=>3, -column=>1, -sticky=>'w'); foreach my $p (qw(d s)) { my $label = 'derivative'; ($label = 'smoothed derivative') if ($p eq 's'); $menu -> command(-label => $label, -command=>sub{$align_params{fit}=$p; $fit_label=$label; }); }; $align -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); $align -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{$groups{$current} -> make(bkg_eshift=>$align_params{shift}, update_bkg=>1); ## tie together data and reference if ($groups{$current}->{reference} and exists($groups{$groups{$current}->{reference}})) { $groups{$groups{$current}->{reference}} -> make(bkg_eshift=>$align_params{shift}, update_bkg=>1); }; &reset_window($align, "alignment", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $align -> Button(-text=>'Document section: aligning data', @button_list, -command=>sub{pod_display("process::align.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## frame with buttons in $frame = $align -> Frame(-borderwidth=>2, -relief=>'groove') -> pack(-side=>'bottom', -fill=>'x'); my $bbox = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'bottom'); my $lab = $bbox -> Frame(-borderwidth=>2, -relief=>'flat') ->grid(-columnspan=>2, -row=>0, -column=>0, -padx=>2, -pady=>4, -sticky=>'ew'); $widget{align_other_label} = $lab -> Label( ##-text=>"Shift \"$groups{$current}->{label}\" by ", -text=>"Shift by ", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{align_result} = $lab -> RetEntry(-textvariable=>\$align_params{shift}, -validate=>'key', -command=>sub{ $groups{$current} -> make(bkg_eshift=>$align_params{shift}, update_bkg=>1); # update object then plot ## tie together data and reference if ($groups{$current}->{reference} and exists($groups{$groups{$current}->{reference}})) { $groups{$groups{$current}->{reference}} -> make(bkg_eshift=>$align_params{shift}); }; }, -validatecommand=>[\&set_variable, 'al_en'], -width=>6) -> pack(-side=>'left'); $lab -> Label(-text=>" eV.", -foreground=>$config{colors}{activehighlightcolor},) -> pack(-side=>'left'); $widget{align_auto} = $bbox -> Button(-text=>"Auto align", @button_list, -command=>sub{Echo("Not aligning: \"$groups{$current}->{label}\" is a frozen group."), return if $groups{$current}->{frozen}; $align_params{shift} = auto_align($align_params{standard}, $current, $align_params{fit}); do_eshift(\%align_params, $current)}) ->grid(-columnspan=>2, -row=>1, -column=>0, -padx=>2, -pady=>4, -sticky=>'ew'); $widget{align_replot} = $bbox -> Button(-text=>"Replot", @button_list, -command=>sub{do_eshift(\%align_params, $current)}) ->grid(-columnspan=>2, -row=>2, -column=>0, -padx=>2, -pady=>4, -sticky=>'ew'); my $row = 3; foreach my $e (5, 1, 0.5, 0.1) { $widget{"align_plus".$e} = $bbox -> Button(-text=>"-".$e, -width=>6, @button_list, -command=>sub{Echo("Not aligning: \"$groups{$current}->{label}\" is a frozen group."), return if $groups{$current}->{frozen}; $align_params{shift} -= $e; ($align_params{shift} = 0) if (abs($align_params{shift}) < EPSI); do_eshift(\%align_params, $current)}) ->grid(-row=>$row, -column=>0, -padx=>2, -pady=>4); $widget{"align_minus".$e} = $bbox -> Button(-text=>"+".$e, -width=>6, @button_list, -command=>sub{Echo("Not aligning: \"$groups{$current}->{label}\" is a frozen group."), return if $groups{$current}->{frozen}; $align_params{shift} += $e; ($align_params{shift} = 0) if (abs($align_params{shift}) < EPSI); do_eshift(\%align_params, $current)}) ->grid(-row=>$row, -column=>1, -padx=>2, -pady=>4); ++$row; }; $widget{align_restore} = $bbox -> Button(-text=>"Restore value", @button_list, -command=>sub{Echo("Not aligning: \"$groups{$current}->{label}\" is a frozen group."), return if $groups{$current}->{frozen}; $align_params{shift} = $align_params{prior_shift}; do_eshift(\%align_params, $current)}) ->grid(-columnspan=>2, -row=>++$row, -column=>0, -padx=>2, -pady=>4, -sticky=>'ew'); $widget{align_marked} = $bbox -> Button(-text=>"Align all\nmarked groups", @button_list, -command=>sub{ Echonow("Aligning marked groups ..."); $top -> Busy; foreach my $g (&sorted_group_list) { next unless $marked{$g}; next if ($align_params{standard} eq $g); Echonow("Auto-aligning \"$groups{$g}->{label}\""); my $sh = auto_align($align_params{standard}, $g, $align_params{fit}); $groups{$g} -> make(bkg_eshift=>$sh, update_bkg=>1); # update object then plot ## tie together data and reference if ($groups{$g}->{reference} and exists($groups{$g}->{reference})) { $groups{$groups{$g}->{reference}} -> make(bkg_eshift=>$sh); }; }; $align_params{shift} = $groups{$current}->{bkg_eshift}; do_eshift(\%align_params, $current); $top -> Unbusy; Echonow("Aligning marked groups ... done!"); }) ->grid(-columnspan=>2, -rowspan=>2, -row=>1, -column=>2, -padx=>12, -pady=>4, -sticky=>'new'); do_eshift(\%align_params, $current); $plotsel -> raise('e'); $top -> update; }; ## perform the e0 shift requested by the align_two subroutine and replot sub do_eshift { my ($r, $gr) = @_; my ($sp, $st, $sh) = ($$r{space}, $$r{standard}, $$r{shift}); Echo("Not aligning: \"$groups{$gr}->{label}\" is a frozen group.") if $groups{$gr}->{frozen}; Error("Alignment aborted: " . $groups{$gr}->{label} . " is not an xmu group."), return unless ($groups{$gr}->{is_xmu}); my $color = $plot_features{c1}; my $scale = $groups{$gr}->{plot_scale}; my $key = $groups{$gr}->{label}; my $other_string = q{}; SWITCH: { ($sp eq 'emn') and do { if ($groups{$gr}->{bkg_flatten}) { $other_string = "plot($gr.energy+$sh, $gr.flat, style=lines, color=$color, key=\"$key\")"; } else { $other_string = "plot($gr.energy+$sh, $gr.norm, style=lines, color=$color, key=\"$key\")"; }; last SWITCH; }; ($sp eq 'emd') and do { $other_string = "plot($gr.energy+$sh, $scale*deriv($gr.xmu)/deriv($gr.energy), style=lines, color=$color, key=\"$key\")"; last SWITCH; }; ($sp eq 'emdsss') and do { $other_string = "set $gr.der = deriv(smooth(smooth(smooth($gr.xmu))))/deriv($gr.energy)\n"; $other_string .= "plot($gr.energy+$sh, $scale*$gr.der, style=lines, color=$color, key=\"$key\")"; last SWITCH; }; ($sp eq 'em') and do { $other_string = "plot($gr.energy+$sh, $gr.xmu, style=lines, color=$color, key=\"$key\")"; last SWITCH; }; }; $groups{$gr} -> dispose("## aligning $gr to $st", $dmode); $groups{$gr} -> make(bkg_eshift=>$sh, update_bkg=>1); # update object then plot ## tie together data and reference if ($groups{$gr}->{reference} and exists($groups{$groups{$gr}->{reference}})) { $groups{$groups{$gr}->{reference}} -> make(bkg_eshift=>$sh); }; if ($current eq $gr) { my $v = $groups{$gr}->{bkg_eshift}; $widget{bkg_eshift} -> configure(-validate=>'none'); $widget{bkg_eshift} -> delete(qw/0 end/); $widget{bkg_eshift} -> insert(0, $sh); $widget{bkg_eshift} -> configure(-validate=>'key'); ##$widget{bkg_eshift} -> configure(-text=>$sh); }; $groups{$st} -> plotE($sp,$dmode,\%plot_features, \@indicator); $groups{$gr} -> dispatch_bkg($dmode) if ($$r{space} eq 'emn'); $groups{$gr} -> dispose($other_string, $dmode); $last_plot='e'; ## keep detector groups aligned with their parent xmu group foreach my $g (@{$groups{$gr}->{detectors}}) { $groups{$g}->make(bkg_eshift=>$sh); }; project_state(0); $top -> update; }; ## align two groups by computing a difference of derivative spectrum ## and minimizing an applied e0 shift sub auto_align { my ($standard, $other, $how) = @_; return 0 if (($standard eq 'None') or ($other eq 'None')); $standard = $groups{$standard}->{group}; my $st_e0 = $groups{$standard}->{bkg_eshift}; my ($xmin, $xmax) = (int($groups{$standard}->{bkg_e0}-50), int($groups{$standard}->{bkg_e0}+100)); $other = $groups{$other}->{group}; my $ot_e0 = $groups{$other}->{bkg_eshift}; my $command = "## auto aligning $other to $standard\n"; $command .= "guess(aa___esh=$ot_e0, aa___scale=1)\n"; $command .= "def($other.xmui = interp($other.energy+aa___esh, $other.xmu, $standard.energy+$st_e0),\n"; if ($how eq 'd') { $command .= " aa___.res = deriv($standard.xmu)/deriv($standard.energy) - aa___scale*deriv($other.xmui)/deriv($other.energy))\n"; } else { $command .= " aa___.res = smooth(smooth(smooth(deriv($standard.xmu)/deriv($standard.energy)))) - aa___scale*smooth(deriv($other.xmui)/deriv($other.energy)))\n"; }; $command .= "minimize(aa___.res, x=$standard.energy, xmin=$xmin, xmax=$xmax)\n"; $groups{$standard} -> dispose($command, $dmode); # do it my $esh = Ifeffit::get_scalar("aa___esh"); ($esh=0) unless ($esh =~ /-?(\d+\.?\d*|\.\d+)/); $command = "set(aa___.res = aa___.res, $other.xmui = $other.xmui)\n"; $command .= "unguess\n"; $command .= "erase aa___esh aa___scale aa___.res $other.xmui\n"; $command .= "## done auto aligning\n"; $groups{$standard} -> dispose($command, $dmode); # clean up project_state(0); return sprintf("%.3f",$esh); # return the e0 shift }; ## END OF DATA ALIGNMENT SUBSECTION ########################################################################################## ��������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/CHANGES���������������������������������������������������������������0000644�0001750�0001750�00000165112�11332363065�016314� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change log for Athena | | http://cars9.uchicago.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | bravel@anl.gov | +--------------------------------------------------------------+ Change log for version numbers starting at 0.8. See CHANGES.1 for earlier versions whose version numbers were the same as release dates. Feb 2010 0.9.061 * added a step function to the MEE utility * fixed a pernicious bug in processing files with headers containing parentheses Sep 30 2009 0.9.060 * fixed a bug in log-ratio utility * fixed a problem in which the wrong data array was exported to peakfit logfile * fixed a bug in reporting statistics results in combi LCF * truncate i0 array when truncating data in dialog and preprocessing June 9 2009 0.9.059 * fixed the buggy make data group button in the peak fitting dialog * peak fitting log report is now a column data file with the results in the header and the data+fit+components+residual as the columns * work around a bug in Ifeffit 1.2.11 where norm_order is not respected in the spline() command * copy group now copies value of norm order * update installation instruction files Sep 23 2008 0.8.057 * Filetype plugins for SSRL ASCII and binary files, Photon Factory BL12C, and CLS HXMA beamlines * sort files imported alphabetically * fixed the fix_chik macro Oct 4 2007 -- July 29 2008 0.8.056 * various changes to make use of pod version of Athena User's Guide * removed old pod docs from tarball * fixed a bug in which the i0 array for each group was set incorrectly when importing multiple data sets * plot smoothed derivative by default * treat noise correctly in lcf when plotting or writing report -- only generate noise when fitting, otherwise reuse noise array * merge reference channels when merging in mu(E) * fixed an LCF bug that resulted in an infinite loop when fitting in k and one of the standards is shorter than the data and shorter than the fitting range Aug 2 -- Sep 15 2007 0.8.055 * correctly use Ifeffit's $column_labelN strings * more sensible behavior when importing multiple project files (as soon as one is read in its entirety, read all subsequent in their entirety without prompting) * changed N to U in the mark buttons * added peak of L edge white line as an e0 setting option, added a preference for turning it on and off * set normalization order to 2 for xanes data when imported * fixed an error in the default plot style settings -- sadly, this will be hard to propagate backwards * added multi-electron excitation dialog * clear project name, biound to control-zero * use USERPROFILE location for .horae stuff on Windows * flatten turned off when CL normalization turned on * change mouse cursor for mouse-over of hot spots Feb 12 -- July 23 2007 0.8.054 * project file selection dialog * bind values menu items to Project context menu * double click on a group label to change its name * mouse 2 on a group toggles mark * fixed a bug in rename group where null op not recognized * fixed a bug in which values were not being updated after calibrating * fixed a bug importing demo projects by setting -multiple=>0 in getOpenFile * respect plot_yoffset in lcf plots * write out chi(E) for current group * k window plots correctly with chi(E) * always show "extra features" in the column selection dialog. remmeber settings between similar files, reset between different files * value menu cascades for setting e0 for this/all/marked * the problem that won't go away: I fixed another instance of incorrect mouse-over behavior in the group list, this time for the renamed reference channel * added a reset button to stack tab * preference for normalization order * correctly append .prj to project files * fixed some issues with reference channels and partial project import * identify reference group in eshift context menu * fixed a bug in writing an LCF group in which the wrong energy array was written as the LCF group's energy array * added some useful language to font preference descriptions Jan 15 2007 0.8.053 * fixed a noisy but harmless bug in recognizing valid indicators * fixed a bug computing step functions where the energy shift parameter was ignored. this has a nasty effect flattening xanes data measured over a short energy range (such as low-E edges) Dec 28 2006 0.8.052 * improved functionality for detecting and correcting MAC (\r) eol. also added a number of eol tests to the examples. * use -multiple flag in getOpenFile when Tk > 804 is detected. this cleans up the File menu nicely. Also commented out the Open URL item * use readonly state in all BrowseEntry widgets and set disabledforeground color to foreground color Nov 28 2006 0.8.051 * tie energy and k values to E0, in E0 context menu and Ctrl-T * created FT teaching tool, in Help menu * plot non-integer k-weights in k * new k-weighting scheme, removed FFT k-weight widget, added FFT arbitrary k-weight widget, re-organized FFT and BFT boxes, reorganized k plotting options tab, moved plot chi(E) to k plotting options tab * added kmax_suggest to k-range context menu * copy group sets mark of copy to mark of original. also leave current on original (which looks nicer for successive C-y events) * fixed some bugs in handling a reference channel of a different element from the main data * change the mouse-over behavior in the groups list to avoid a nasty race condition * remove quotes from labels * improved the use of smoothed derivative in alignment dialog, also smooth three times by default * fixed a bug involving the edge step widget becoming disabled * added normalization order of 1 * added a crude but hopefully effective mechanism for warning about obviously spurious parameters values (e.g. fft_kmax = 82) * contents of global plugin registry not hardwired * more informative splashscreen, also different color * change default current group color from orange2 to indianred1 May 22 2006 0.8.050 * compressed project files * implemented frozen groups + all surrounding functionality * added mark buttons above group list and changed appearence of the modified indicator * hide/show plotting options * enabled normalization order buttons * flag update_bkg when changing record type * configurable step fraction rather than half-height * keep 7 digits for edge step * fixed a spewy bug attempting to read a non-data file as the first group * fixed a bug changing plot styles in an empty project * adjustable spline clamp values * fixed broken linear term in LCF * fixed a bug involving extrapolation when interpolating for LCF * flag for updating bkg when changing record type * improved handling of xmu.dat files * fixed a bug involving small or negative values of pre-edge slope * error message for negative edge step * save norm and save deriv were greyed out for xanes records Mar 28 2006 0.8.049 * fixed the bug where the menu entry for the self absorption dialog was greyed out for XANES data * save LCF fit group as mu(E) even when fitspace is deriv * implemented a pref for how the mru list is displayed * added SSRL.pm as one of the standard filetype plugins * corrected misbehavior in how the self absorption dialog interacted with chi(k) data * try to make sure that the situation of bkg_eshift getting set to a non-number never happens * carry on with multiple data file import when a data file is too short and a few other situations * when setting parameters during pre-processing, use standard for bkg_e0 rather than finding new value * change record type now works on current or marked and changes type of reference/referent * reinstated natural log button for reference channel * fit range is now properly updated in LCF when editing by hand or by pluck button. also unnecessary autoreplot not done when using pluck button * fixed problem where "0: None" option goes missing on the LCF page * fixed a couple of bugs that resulted from using then not using the pre-processing auto-alignment. this includes the bug whereby the Eshift would get set to an empty string, leading to plotting problems * fixed rather innocuous bug importing xmu.dat that had to do with displaying the proper tab in the plot features section * use linespoints3 when deglitching * fixed a bug where preprocessing tab was disabled after control-w * persistent variable for remembering working directory between sessions with a pref for turning it on and off * echo area progress messages during merge * value menu entry to purge lcf from project * fixed a problem displaying standards lists correctly when switching groups or deleting groups from project * disabled scroll wheel in canvases on main window Feb 6 2006 0.8.048 * updated Tk::Pod so doc pages display properly * respect calibration display setting in set_properties * corrected the typo that labeled derivative in E plots as smoothed even when they weren't * added a 2nd derivative zero crossing finder in calibrate dialog * fixed a bug where modified indicator was getting toggled just by switching from some dialogs back to the normal view * refactored various e0 setting algorithms into a single dispatcher subroutine * added zero-crossing option to e0 context menu and Values menu, added zero option to pref bkg->e0, chnaged language from "peak of 1st deriv" to "Ifeffit's default" * fitmin and fitmax were not being updated on screen when switching between fitspaces in LCF * disable replotting and other context specific chores when calling set_properties during a project save. this is epecially key when the views other than the normal view are displayed which almost always involve replotting when changing groups. * in LCF, make sure that the standards menus are always up to date with respect to the current state of the groups list * handle group deletion in non-normal views gracefully, even if group lists are involved (LCF, LR, align, diff) Dec 12 2005 - Jan 02 2005 0.8.047 * preferences for charsize and charfont * fixed auto-align bug * added pre- and post-lines to mu(E) output * added pre- and post-edge coefficients to output header * fixed a bug involving unmatched parens in the title lines * write k-weighted chi(k) output, both single and marked, added File menu cascades * added second derivative and variable smoothing to calibration dialog, select a point just takes cursor_x, edit pod * put prefs_modified on browsecmd and command of NumEntry in preferences * quote filename in write_data * fixed a bug involving not clearing out error bars from previous fits in LCF * bound control-b to "About group" * changed default for plot->bordercolor to wheat4 * fixed issues surrounding setting and constraining fitmin/fitmax in LCF * fixed a problem restoring LCF standards from a project file * fixed a bug where modified indicator was getting toggled just by switching from normal view to some other dialog * added button to file selection dialog for plotting reference selection. also added a replot button * fixed a bug in the x-array of an lcf report Nov 17 - Nov 22 2005 0.8.046 * don't truncate if truncation energy is outside the range of the data set * if any item in a merge in energy is a xanes record, then the merge is a xanes record * don't ask about sorting data -- the answer is always yes * when importing a reference channel, leave focus on the data group, not the reference group * made auto plotting in normal view. configurable with a pref: general->groupreplot. also settable in cascade in Group menu * raise proper plot options tab after reading in data * switch for auto-alignment in derivative or smoothed derivative * when plotting smoothed derivative, say so in the y-axis label * fixed a bug where, after truncating, spline kmax was set to the value norm emax * fixed a couple of uninitialized value bugs when using LCF with older project files * fixed various outstanding issues with plugins on Windows (this was mostly a packaging problem) Oct 15 - Nov 7 2005 0.8.045 * respect invert flag when making a difference group * respect plot multiplier when plotting a difference spectrum in E * add weighted components to column data report written by LCF * fixed a bug in LCF pluck buttons * fixed a bug whereby values chosen for LCF parameters were not remembered when clicking away then back to a data group * constrain LCF parameters between groups * preference for how to handle constraints when doing marked group fitting * split bkg parameters into two groups, switchable by a button * added a control for functional normalization, added fnorm to various reports (disabled waiting for Ifeffit bug fix) * fixed a bug in choice of bkg standard that came from mishandling the data after the switch to the BrowseEntry control * avoid updating bkg when merging, plotting in mu(E)or doing diff in mu(E) -- i.e. in a way that does not require that the update be done. * put a note in reference pre-processing tab about energy array * use norm_order in spline and pre_edge + control in secondary bkg panel (disabled waiting for Ifeffit bug fix) * added a required column to the LCF table which is used to require that a component be in all combinatoric fits. * fixed the annoying bug where the group would go out of view when changing its name * sort indeces in first column of upper table in combinatoric tab of LCF * fixed a serious bug in selecting the pre-processing standard from the BrowseCommand widget * I think I fixed an annoying bug which spit up a spurious warning when deleting many groups -- it had to do with having the cursor hanging out over a group that was being deleted. * modified indicator displayed correctly when closing project * created the plugin registry (see Settings menu) + document for plugins * added Encoder and Lambda filetype plugins * added a fourth argument to filetype plugin fix method which is used for persistence of plugin parameters Sep 23 - Oct 14 2005 0.8.044 * created session defaults + various menu entries for setting them * Added options to diff page for inverting and plotting spectra along with difference * replot when restoring a plot style * operate on marked groups: truncate, rebin * fix centroid marking in peak fit dialog * pluck button now invokes plot lineshapes button in peak fit dialog * fixed a counting problem in the plot menu * fixed a bug counting feff index in a project file with feff calcs sprinkled among mutiple data sets. now explicitly set n_feff to larger than the largest index after importing a project * report number of background spline knots per data set in log file -- computed using the same formula as around line 349 in iff_feffit.f * lcf: - use marked groups button was broken - allow fitting chi(k) spectra with one standard - fixed a bug using nonneg and chi(k) fits - reorganized page, collecting buttons into an operations list - functionality for fitting all marked groups and writing out a CSV report - several bug fixes for combinatoric fitting and display of combinatoric results - attempt to make combinatorial and marked group fitting interact well at the UI level (it's a toughie!) Sep 15 2005 0.8.043 Version number was incremented. No changes Aug 4 -- Sep 3 2005 0.8.042 * color c9 was never being used in Group::plot_marked * added an align marked groups button to the alignment dialog * display how mu string was made for a group * split Group menu into Group and Values menus, both in menu bar and in right click on group pop up * moved contents of Align menu to the Data menu. Broke Group menu into Group and Values. * removed encoder tab from column selection dialog. that is better done as a file type plugin * removed automatic replot checkbutton from the plot menu. that was just a poor idea.... * added functionality and pod for the plot styles utility * added About current group dialog, removed all the individual menu entries for the things that go in the About dialog. added mu_str to the About dialog * don't toggle modified flag if there are no data groups * finally figured out how to automatically zoom in on the pod text! * do three iterations of setting e0 to half the edge step to be sure it has converged * also make half edge step algorithm respect a non-zero value of e0 shift * removed "Plot current" and "Plot marked" labels (longer group list!) * can now change record types between mu(E), norm(E), xanes, detector with item in Group menu * using BrowseEntry in LCF dialog * in Group.pm explicitly set flatten and fixstep for norm(E) records * fixed a few bugs in LCF * fixed a bug setting none option in standards menu May 6 -- July 16 2005 0.8.041 (039 and 040 were testing versions) * many improvements to the LCF system. * fixed a layout problem in CSV reports * fixed several issues surrounding truncation, both in preprocessing and in its dialog * added importance to weight by arbitrary amounts in a merge + special context menu entries for setting importance to 1 for all or marked groups * saving I0 to the project file. also items in the plot menu for plots with I0. also include i0 in mu, norm, deriv output files. also plot I0 or marked groups * specify proper column headings when saving flattened data * sensible delete protocol for detached plot window (re-attach it!) * disabled pluck buttons in the preprocessing dialog when the general->autoplot parameter is false * fixed a counting bug in Groups::floor_ceil * use floor_ceil for vertical line in truncate dialog * changed default kmax for FFT to -2 in athena.config * athena now remembers where you were on the screen and how wide the window was * showgrid pref for turning grid on and off * fixed a bug where fixstep may not have properly respected the entered value of the step * autoreplot after pluck * preserve the "file" information when importing a project file * generated group labels now called "XXX YYY" where XXX is a tag indicated what operation was done (bin, smooth, convolve, etc) and YYY is the original group label * fixed a problem with pre-edge default ranges * fixed a bug in the situation where marked groups are saved and the referent of one of the groups is not saved. in that case, the reference property of the saved group is now blanked * tie groups to be reference channels * preprocessing alignment will now use reference channels if both data and standard have a references * do not include bkg_eshift when constraining all bkg parameters * check to see if input data is an Artemis project file * use BrowseEntry rather than Optionmenu when displaying a list of groups from the groups list. this behaves better when the list is quite long (preprocess, align, diff, lograt, bkg standard, pixel) * file type plugin system (NSLS X10C, NSLS X15B, and APS BESSRC 12BM plugins written) March 17 -- April 23 2005 0.8.038 * added rebinning, both as a dialog and as something that can be done on the fly via the column selection dialog. made a pod and a prefs section * bound a replotting command to return or enter in many entry widgets. also replot upon using other widget types on the main window * fixed a problem reading multiple data files reported by Raul Berrea * implemented a choice after making a merge for plotting mean+stddev or a multi-data set plot of the merged data + mean spectrum * added icons in various formats to the distro for use on the desktop * set project as saved when removing the last group from the groups list via Group->Remove group. * fixed a bug in the calibrate dialog related to reference groups -- the e0 of the referent must be shifted by the energy shift applied during calibration so the e0 is at the same spot in the data * fixed a reference group bug where fft params were not being set sensibly for the reference channel. used set_to_another. * force preprocessing state in the column selection dialog to be disabled if all groups have been removed from the project * raise plot option notecard after doing the merge plot * fixed a bug (I think) removing glitches algorithmically from the pre-edge * added a group stats entry to the Group menu. this reports number of points, min and max abscissa values for the group * fixed a bug in history for renaming groups * do not change saved state when saving marked groups. also don't change project file name * when setting spline range to its default from the context menu, the value in E will be correctly set * fixed a problem involving the setting of data type in the column selection dialog wherein the previous data type was not correctly displayed, leading to a situation where on could inadvertently import data as the wrong type * added a couple more elements to the rel2tmk list * combined dialogs when constraining both e0 and eshift * save columns used by reference channel so that detector groups can be made from the reference group * fixed some problems with indicators and detector groups * don't try to plot detector groups in a marked chi(E) plot * generate title lines with parameters from preprocessing, rebinning, and encoder to energy * fixed seveal minor problems with LCF interface * turned the widget for the edge step into a NumEntry for quick, clicky adjustment of the step height * adjusted the flatten algorithm to deal properly with a manual adjustment of the edge step * change the color of the section headers on the main page from light blue to dark blue to indicate whether the group is up to date for that section (i.e. if a forward transform needs to be done, the FFT section header will be light blue. once done it will be dark blue) * add a preference for autoreplotting the current group in the most recent space when a something happens to trigger a call to project_state() (which is a lot of things -- including editing a parameter in an entry box) defaults to off. Also put a checkbutton for toggling this in the Plot menu. * fixed the macro for moving input chi(k) from a non-uniform grid onto the canonical k grid * fixed the truncate and deglitch pluck buttons * fixed preprocessing truncation * replot with vertical line after truncating in truncation dialog * only reset relevant bkg params after doing a truncation * disable pre and nor entry boxes and change foreground color for a normalized record * commented out the merge chi(R) and chi(q) menu items January 10 2005 0.8.037 * fixed some problems related to Tk804 * fixed several problems in energy LCF. I was applying the unknown's e0 shift twice to the new data group. the LCF group is not longer a detector group. this fixes a problem with data being exported incorrectly November 21 2004 -- January 3 2005 0.8.036 * added self-absorption corrections (Fluo, Booth, Troger, and Atoms algorithms) * change order of plotting data and background in an E plot so that the common data between the two is plotted in the color of the data. Also, force colors of data, bkg, pre, and post so that they are consistent * added alignment of scans by smoothed derivative * fixed a bug involving group names with a trailing underscore * fixed a problem finding pods that cropped up on Windows * fixed a bug recoving group names of fitting standards for an LCF fit from a project file * use random 4-digit strings as ifeffit group names rather than computing them from the label * added fitting chi(k) to the LCF dialog * allow all weights in LCF to float rather than constrained to sum to one * rearrange the LCF page using a notebook for the table and the results, all buttons are below the notebook * use labels instead of group names in make_background and make_detectors * another stab at getting the column memory to work correctly * make legend location parameters customizable, parameters are in the plot section * handle data as a function of wavelength or encoder * use the plot_marker command in the pmarker macro * fixed a bug in writing out marked chi(q) * added the valuie of fft_pc to the text, csv, and excel reports * set update_bkg for reference when aligning * fixed a problem with column labels in write_data in save_marked. with long labels, the column_label can be too long, leading to ifeffit weirdness. in that case, use alt_label, which is short, safe, and non-descriptive * remove commas from label and file when writing csv report * added a context menu to the flatten checkbutton and the e0 shift text. The e0 shift also gets a confirmation dialog like E0. * cleaned up and standardized layout of all the various modal dialogs * made sure to diable mouse-3 click on various ROText widgets in modal dialogs * fixed a bug in which an error message did not release the cursor when doing difference groups of marked groups in diff dialog October 9 2004 -- November 5 2004 0.8.035 * fixed a bug in setting the current_data_dir variable the first time a project was saved * put a mouse sensitive modified indicator in the projectbar and made a project_state sub for controlling the project_saved variable and the indicator * fixed several UI issues in the smoothing dialog * toggle modified when discarding groups, moving groups, changing plot feature parameters * fixed indicators to determion indicator height based on the data in the plotting region * memory buffer for renaming groups * fixed several text color issues under Tk804 * fixed problems imported xanes data and setting range parameters October 7 2004 0.8.034 * fixed a bug involving data that must be sorted upon entry August 2 2004 -- August 30 2004 0.8.033 (svn r13) * Added a button to the column selection dialog for negating the spectrum. (White lines at ALS 6.3.1 tend to point down!) * Removed interpolation option from preprocesing options. * Added (but disabled) encoder energy units to column selection dialog * Using native menubar * fixed a bug triggered by Alt-k and Alt-j (group move commands) with an empty list of groups * anchor the projectbar text to the east side to better accommodate very long filenames * for filename do an xview('end') so that basename is visible even for a very long filename * flag project as not saved when using right click menus on main page * fixed a bug where renaming groups might have left them unclickable * added noise to the convolution dialog, also explicitly use set through convolution stuff because def-ing a convolution is a baaaad idea * added some dynanism to the mouse-over in the groups list * always use labels instead of group names in a text report * when making transmission data, do ln(abs(I0/It)) to deal with the odd situation of a negative scalar for either I0 or It. If the data are OK, then taking the abs is a no-op. If either goes negative, this keeps Ifeffit from barfing on ill-defined data. Then the data cen be deglitched or truncated normally. (REV 7) * added an rmax_out config variable to the fft section July 28 2004 -- August 2 2004 0.8.031 * THIS VERSION NOT RELEASED AS SUCH -- TRANSFER TO SUBVERSION * fixed a bug setting the default energy column for an xmu.dat file in the column selection dialog. * do autoplot when changing the x-axis column in the column selection dialog June 17 2004 -- July 26 2004 0.8.030 * fixed a bug writing out normalized data for marked groups. The first group was always being written out as norm(E), even when the flatten button was checked. * some flags were not set when copying a group * I think I fixed the column memory problem in the column selection dialog... * fixed problems drawing the deglitching boundaries * fixed problems in the post-edge line for normalized records (which leads to problems in the deglitching dialog) * fixed some situation where filehandles were opened and not closed * updated several CPAN modules * improved performance of detached plot buttons * small improvement to the header information in the excel report * save window function to chi(k) and chi(R) files. * in column selection dialog, made preprocessing and reference dialogs mutually exclusive. also added a button for dismissing the preprocessing dialog. * attempt to fix a bug in the sub that restores the echo area after the prompt box is dismissed * warn user when constraining E0 across groups about the poor idea of doing so for groups of different edges * memory for dialog that asks about sorting of non-monotonic data when importing multiple files * memory for dialog that asks about saving project before quitting May 28 2004 0.8.029 * fixed a bug in point finder regarding normalized plots * sub for cleaning up trap files to work with new scheme of writing a new file for each trap April 18 2004 -- May 20 2004 0.8.028 * new features in peak fit dialog -- remove autofitting -- separate plot and fit buttons -- plot difference -- ability to fit centroid -- report R-factor and chi-square in results -- some UI changes -- allow edditional step functions -- updated pod * fixed a non-serious but trapfile-generating bug in setting standards for groups in a project file that used them * prefer [Bi L3 over Ir L1] and [Mn K over Ce L1] * put a limit of 94 characters on a message in the echo area. the full message gets written to the echo buffer * fixed a typo in the computation of the post-edge line * truncate dialog: reset range parameters after truncating, redo background, allow plotting as mu(E) or norm(E) * fixed some mistakes in handling filenames with certain non-alphanumeric characters (such as # or -) March 11 2004 -- April 8 2004 0.8.027 * added an athenarcw file for use on windows that uses the windows options from the config file * raise appropriate plot options tab when switching views * remember position on screen of the column selection dialog * open many files dialog starts wider * write parameters to output column files * unset project filename when merging projects. this avoids overwriting the most recent project with the merged project * mark a project as unsaved when changing a group name * closing project and deleting marked groups is now WAY faster * truncate dialog now has a before/after option for removing data points prior to or after the chosen energy point * new features in linear combo dialog: ability to plot difference between data and lc fit, column of entry boxes for e0 values * data convolution dialog * special handling for xanes data -- added a new data type to the column selection dialog -- xanes data as a record type, only plotable in energy -- disable a bunch of widgets -- some configuration parameters -- ad hoc file check before importing to see if it is xanes -- is also xmu data in the sense that alignment, claibration, pixel, etc work -- skip autobk step, which is quirky for short data anyway * changed some widget layout details for better visual performance on Windows (made a container for the main window that never gets packForget-ed) February 21 2004 -- March 8 2004 0.8.026 * added linear combination fitting (+ pod + config parameters + key bindings + storage of parameters in object + fix up standards when reading project file) * fixed a couple of bugs in the header information of a marked group multicolumn output file. also use Busy while writing a multicolumn file * fixed some places in the peak fit dialog where the group name rather than the label was used * fixed (I think) a problem with the y axis scaling of plots involving markers * fixed some funky behavior in the deglitching tool and made some cosmetic changes. also fixed a bug when choosing point that showed up (but was not directly caused by) whenever E0 for the spectrum was changed from its initial guess * Made a demo of adding new functionality to Athena, see demo.pl + comments about "demo", "foobar" and "foobarication" scattered throughout the code * added a title line identifying label, group, and space at top of file in save_chi * tracked down a very hard-to-find bug wherein writing out column data would get confused if you clicked on a new group before the done! message appeared for that write. wow! * improved the pmarker macro and propagated the changes through the code * trapping $SIG{__DIE__} and $SIG{__WARN__} in a way that leaves the user with a file that can be submitted as part of a bug report and that writes a useful message to the echo area while still writing the traceback to stderr December 7 2003 -- February 20 2004 0.8.025 * explained aligmnment to reference in the doc * added some more functionality to reference channel alignment * disallow editing a project file via the data edit palette * added a data file with a reference channel to the examples * added a configuration parameter and some logic to recognize Nd l1 and change it to Fe K. the theory is that many more people will measure iron oxide K-edge data than Nd L1-edge data. * added the project name to the main window * config fft.kmax to 0 means to use kmax_suggest from chi_noise(). this is now the default in athena.config * bkg standards are no longer lost when a project file is imported * athena now remembers the state of the purple mark buttons * the control sequence for user-defined keybindings is not configurable. the default is still comma, but general.user_key can be set to an keysym. * made the alignment dialog perkier, so long as mu(E) or deriv(E) is used. for norm(E) it still needs to do a background removal each time. * added a plotting feature to make_xmu_string. this allows the user to see a quick-n-dirty plot of the current state of the column selection dialog * fixed a bug in the logic for guessing columns as a new file is read in. should be able to switch between fluo and trans data with better column guesses. also improved the default for the transmission_regex so it now interprets "I" as the transmission column * put some validation on the plot options min/max entry boxes to assure that these are numbers. October 30 2003 -- November 25 2003 0.8.024 * journal text box now word wraps * bound &quit_athena as the delete protocol for the main window * fixed a problem with the y label for purple plots of derivative spectra * several appearence problems uncovered by Tk 804.025 * in deglitching, respect choice of mu or chi when changing groups. also fixed up ylabel and title for chi(E) plots. also make sure background has been removed so tolerance lines are drawn correctly. * fixed an error in merging flattened, normalized data * added reference channels to the column selection dialog, the reference channel is tied to the data in that any e0 shift given to one is given to the other. September 15 2003 -- October 27 2003 0.8.023 * introduced an option for flattening normalized spectra by subtracting off any post-edge slope (this idea was swiped from Sam) * added a flatten widget to the background removal section and check this whenever normalized data is used * added a Group menu option for setting E0 to half the edge height * added a configuration option for setting E0 to half-step or atomic value as data is read in. the default is the inflection point, as always. * added the point finder utility * fixed repititious language in the File menu for saving marked groups as a project or as data. * integration of difference spectra + some relevant configuration options + fixed several minor bugs in diff spectrum dialog * batch processing of difference spectra + reporting of interated areas * added dialog for calibrating dispersive data to a known standard + some relevant configuration options * updated pods to include flattening and dispersive data calibration * fixed a bug in using the right click menus to set range parameters to their defaults -- all range parameters were being set rather than just the requested pair * respect flattening in the alignment dialog display * added an xbm icon so the unix windowmanager toolbars/panels/icon boxes/docks/whatever have something pretty to display * revamped keyboard shortcuts to be more consistent with standard UI choices. added C-w for closing project. changed plotting keychains to use Control-semicolon. * for mark regex, check that regex is valid * deglitching can now work on a sort of chi(E) function, which is (mu-bkg)*(energy-e0). this is kind of like k^2 weighted chi(E). This should help in removing small glitches above spl1. * added a bit more intelligence to the way the column selection dialog makes it initial selection. it was working a bit poorly in some situations, such as when it and if are both columns. better now? * key bindings dialog and all the functionality associated. Control-comma or Alt-comma is the beginning of the user defined key chains * added a multiplexer for dispatching space-sensitve functions to the correct space. this is for use with key bindings so, for instance, "C-, m k" can merge chi(k) and "C-, m e" can merge mu(E) * Indicators work correctly when deglitching. * transfer files from NSLS X10C to the stash directory and fix them up such that Athena/Ifeffit can read them properly July 3 2003 -- August 20 2003 0.8.022 * can now merge detector groups * preserve e0 shifts when saving marked groups * filenames longer than 127 character (which are trouble for ifeffit) are read in transparently by transfering them to a stash location, then reading from there * transparently handle files with Mac EOL characters, with the option to skip, fix, or ask for each such file * made right click menus for the group headers on the main window * added a restore button to the align view * fixed a bug using background standards where background group may not have been up to date with respect to it's own background removal. * fixed how the palettes expand when the window is resized * added indicators, which are a way of indicating points in successive plots. interaction is by a plotting options tab. indicators chosen in E, k or q will be plotted in E, k, and q. R indicators are plotted only in R. indicators work sensibly with single or multiple plots * can now choose to merge weighting the data by unity or by chi_noise * added components to the plot after peak fitting * added a sensible delete protocol to the palettes window and other toplevels * removed the word "delete" from menus for fear of confusing with deletion of file on disk (which Athena does not do!) * use current label when copying group rather than original label * remove the following characters from initial file names \/:*?'<>| * switch line types every ten plots in marked group plots with a config variable for turning it on and off * added some suggested values to the click help strings * preferences dialog, rearranged config hash, added sections for setting defaults for analysis parameters, added flexibility to default values for things like bkg_nor2 (i.e. it can take a zero or neg. value to denote a distance from the end of the array) * added a set to prefs option for individual params, groups of params, or all params. take care not touch certain parameters for which defaults do not exist (plot_* or bkg_e0, for example). * fixed a bug whereby postedge line for norm(E) data was not computed correctly * added a replot button to the calibrate dialog and fixed a bug in how markers get plotted during calibration * fixed a problem updating spline ranges in energy and k when constraining parameters between data sets. * Mark groups matching a perl regular expression * figured out how to explicitly set backpage and inactive colors in the NoteBook widget * fixed a severe bug in merging normalized mu(E) data * fixed a bug in computation of the pre-edge line * altered the pmarker macro to avoid drawing spurious points * fixed a bug in switching from autobk to clnorm wherein the Z and edge would be reset even if they had been explicitly set by the user. Also made it so the unnormalized mu and mu0 is plotted whenever the switch is made * when plots are made in the alignment dialog, the label rather than the group name is used as the key June 18 2003 -- June 19 2003 0.8.021 * removed the options for saving records and chi(k) records * perl/Tk 804.024 is pickier that earlier versions about minus signs in front of method arguments, such as width and height, so put in the dash wherever needed May 27 2003 -- June 16 2003 0.8.020 * don't barf if a file cannot be read because of permissions * attempt to determine Z and edge when data is read in * fixed a bug determining energy column when saving marked groups in energy * removed Control-c keyseq, replaced it with Control-period * moved Z and edge menus to the top panel of the main window, removed those menus from the bkg and fft panels, made them always enabled, changed set to atomic option in the groups menu to a command rather than a cascade, made click_help stuff work correctly for Z and edge. * fixed the final Echo in rename_group * fixed a bug where the purple derivative button from the E-space plot options would be used when plotting in R space (i.e. deriv(|chi(R)|) would get plotted in that case * disable making detector groups menu entry for data from a project file (is_proj) * deglitch view now starts with current group is current is an xmu group * use group labels in titles of difference plots * dispatch_bkg if needed before saving a chi(k) record * added a "Save as ..." to the file menu. Made Control-s save without prompting if a default project filename already exists. Project saving now writes a .bak backup file. May 3 2003 -- May 18 0.8.019 * rebinning happens automagically by virtue of ifeffit 1.0077 * refuse to run without Ifeffit 1.0077 or higher installed April 23 2003 -- May 2 0.8.018 * a few improvements to the peak fitting screen * make the formula box in the column selection dialog non-editable * fixed a buglet in setting default values in the column selection dialog where the ? in compressed group names was causing a pattern matching problem * make sure that the data type menu in the column selection dialog is correctly set when a file matches the prior file * it is possible to that pre_edge can return a zero value for e0, in that case, choose the maximum of the derivative or the 15th point in the array if the max_deriv is within 5 points of the beginning of the data set * found some more places where group name rather than label is reported in the echo area * remember most recent project file name * check that files are writable before writing April 22 2003 -- April 23 2003 0.8.017 * move rc and mru files to the .horae directory April 13 2003 -- April 21 2003 0.8.016 * fixed some bookkeeping issues regarding the title and file entries of a merge group * in pre-processing standard menu, use labels, not group names * never plot post edge line if the fix edge step button is pressed * fixed a serious bug in the deglitching interface that only allowed deglitching the first data set in the groups list + a few minor bugfixes on the deglitch page * use group labels in titles and file of a diff group March 27 2003 0.8.015 * remove ! % and # from title lines to avoid Windows-related problems in interpretting title lines with those characters inside of parens. Feb 6 2003 -- Feb 28 0.8.014 * major UI change -- the analytical pop-up dialogs (align, peak fit, log-ratio, and so on) are now handled modally in the fat part of the main window. this will be helpful when PCA and a few other things come along. this includes some changes to the appearence of the dialogs so they fit ok in the main window * use echo area to house the rename group dialog rather than using a popup * moved the stacked plot dialog to a plotcard in the lower right corner * crude web fetching of data. requires providing fully qualified URL and offers no browsing. * altered the merging algorithm to merge only over the longest common abscissa range among themarked groups. previously, it merged over the range of the first marked group, leading to extrapolation of data in some cases. * fixed a display bug in plotting merge+std.dev. of normalized spectra * do something sensible if a project file with no records is imported * added an Error function which is a wrapper around Echo with a bell call. also make it so that an echo never ends with " ... done! ... done!" * added a plot_window method to Group.pm * fixed a bug interpretting filenames given on the command line * fleshed out some features of the log-ratio interface * in column selection dialog, give focus to the ok button * fixed a bug in copy_group where fft_edge did not get copied * generic get_string dialog which replaces the echo area. this is used to rename groups and for getting file URLs. it has a generic history buffer interface using the up and down arrows Jan 30 2003 -- Feb 5 0.8.013 * worked on pod document * worked on and added several new project demos * changed Align menu to have only one option and now you can switch between plotting options from the alignment dialog * added some stuff to the help menu related to the demos * allow fixing the edge step in a CLnorm * fixed a poor interaction between the balloons attached to the Data menu and the reporting of the number of spline knots from the Data menu * change how first plot is made after reading in a project to respect plot_features from project file. * fixed some bugs in csv and xls report generation and use label rather than group in the first column * athena now plots the first group when reading a project rather than the last one Jan 30 2003 0.8.012 * fixed a bug in construct_xmu in the lines where the new group name is substituted into the old energy, numerator, and denominator strings. I had neglected to include ? (see name/label changes in 0.8.009) in the regex Jan 16 2003 -- Jan 28 2003 0.8.011 * fixed color flashing for mouse-over in groups list after renaming a group * if e_marked is set to 'd' in a project, convert it to 'n' now that the purple deriv button is no longer a radiobutton * use label rather than group to build suggested name when saving data * push a saved project name onto the MRU list Jan 15 2003 -- version 0.8.010 * fixed some problems involving configuration files * storing returned ref from tied %hash into a variable rather than trying to use the shorthand suggested in the Config::IniFiles pod * fixed a bug preventing saving image files from plots * moved fallbacks for PGPLOT_DIR and PGPLOT_DEV to the BEGIN block * fixed a bug in the code which attempts to deal with labels and groupnames in a backwards compatable way. the problem was that "undef" was an allowed value in the @args array in a record and spit up a scary but unharmful undefined-value warning near the beginning of read_record * set default value of 0 (rather than undef) for bkg_fixstep when object is created * fixed a display problem in the column selection dialog when the preprocessing button was pressed * can now plot deriv(mu) or deriv(norm) for single or marked group plots. changed purple rediobutton for deriv into a checkbutton while leaving mu/norm as rediobuttons * a red button plot of deriv(mu(E)) now displays a marker for e0 Dec 15 2002 to Jan 9 2003 -- version 0.8.009 * differentiate between the label displayed in the groups list and the string used for the group name in ifeffit. the "label" property of the group is use in thelist, while the "group" property is the ifeffit group name. the original scheme of adding _# to make a label unique is still used. the group is a truncation of the label with extra care to assure that it is still unique. this will solve several reported problems related to very long file names resulting in ifeffit command strings that are too long for ifeffit. * deal intelligently with label/groupname issue when reading project files from prior versions of athena * implemented a most recently used files menu under the "File" menu. this works by writing a small list of files in $HOME on unix or $ENV{IFEFFIT_DIR} on Windows. this was implemented along with a uniform wrapper for handling certain global variables associated with file I/O. * the MRU list can be accessed from the command line by invoking athena with a command argument. "athena -1" starts athena and loads the first item on the MRU list. "athena -4" starts athena and loads the fourth item on the MRU list. and so on. * use crosshairs with cursor commands * added number of spline knots to the reports * found and fixed several typos * found and fixed several bugs in dealing with the energy column of input data, particularly for energy columns that are not the first column. also remember which column is the energy column between similar data files * I think I have corrected a problem computing the pre-edge line (and thus the normalized data) in certain situations * also changed the logic somewhat for setting the default pre-edge range. pre1, pre2, and e0 should be guaranteed ascending even for data with a very short preedge * undid the change to the pmarker macro from the last version * changed the "overwrite" button on the "edit data" palette to "save" and have it prompt for a file/path to save to. * make sure that a group is up to date before using it as a spline standard for another group * indicate Ifeffit group name in the message from the "Identify record type" option in the Groups menu. * small improvements to the "rename group" dialog. * fixed a problem in the "sort data" dialog wherein the "Discard data" button left athena in a broken state * more sensible heuristic for recognizing energy column in an input data file * a dialog accessible from the Plot menu for setting the y-offset parameters for all marked groups in a swoop. this is handy for quickly generating/tweaking stacked plots. Dec 4 2002 to Dec 13 2002 -- version 0.8.008 * added a near edge peak fitting dialog with lots of features * report on all parameter values in excel or comma-separated-value for export to a spreadsheet or in flat text, tabular format. reports on all or marked groups * fixed a serious problem setting default configuration parameters and then reading the system and personal rc files (it was due to a bug in Config::IniFiles and may only have been visible to me ;-) * fixed a bug saving detector groups to files * changed the pmarker macro to avoid the y-scale problem in plotting non-flat normalized data. * fixed a bug in computing preline in case of e0-shifted data * speed up reading in projects by only plotting the first group * fixed a crippling bug in the truncate dialog. the problem was in set_properties handling the state of the %grab buttons -- the etruncate grab button needed to be skipped like others not on the main page * fixed a bug that caused a crash when printing Nov 14 2002 to Nov 20 2002 -- version 0.8.007 * corrected a problem in construction of normalized background for plotting or writing out * flag files that contain very few points (less than 10, which is configurable in the rc file) * deal with chi(k) data files that are not on a uniform grid Nov 6 2002 to Nov 7 2002 -- version 0.8.006 * fixed a bug that had inadvertently disabled CL normalization * added an example project for CL normalization of XANES data Oct 25 2002 to Nov 4 2002 -- version 0.8.005 * fixed 2 problems with calibration: set update_bkg and use e0 shift when selecting a point so that the select point button can be used after a calibration * disabled detachable plot buttons on Windows * using Config::IniFiles * disable spline knot counter in Data menu is group is not an xmu group Oct 17 2002 to Oct 23 2002 -- version 0.8.004 * new key bindings galore! Ctrl-t toggle marking of current group Ctrl-p e plot current in energy Ctrl-p k plot current in k-space Ctrl-p r plot current in R-space Ctrl-p q plot current in q-space Meta-p e plot marked in energy Meta-p k plot marked in k-space Meta-p r plot marked in R-space Meta-p q plot marked in q-space Ctrl-k select group above Ctrl-j select group below * the keyboard plot shortcuts required a hack to create something like Emacs-style key-sequences. When Ctrl-p is hit, the Echo area takes focus and nothing happens until another key is hit * C-k and C-j also required some new functionality in group_ops * changed the group re-ordering keyboard shortcuts from (Meta-u, Meta-d) to (Meta-k, Meta-j) for consistency with the (C-k, C-j) * added a rather wacky detachable plot button window. this uses the Tk::tixWm stuff which a groups.google search will tell you may go away in Tk804. * can now save deriv(E) and marked deriv(E) * restrict autoalignment minimization to E0-50 : E0+100 * specify interpolation order (line|quad|cubic) in rc file and use interp argument to spline() and bkg_cl() * remove those annoying \r characters in the column selection dialog's data file display * use memory a bit more efficiently by erasing any columns from ifeffit's memory that were not used to construct xmu. save the ones used in case detector groups need be made * fixed several configuration problems with the text in the column selection dialog. text is now more appropriate to the data type * fixed a problem with continuing to read data after canceling in the column selection dialog after selecting many data sets with the read many dialog. * fixed a problem with the plot after doing a merge in mu(E) * fixed a bug in the preprocessing functionality -- check to see that the previous preprocessing standard still exists as a group * fixed time lag when rasing a palette Oct 2 2002 to Oct 14 2002 -- version 0.8.003 * added ability to save marked groups to a single file for easy export to another plotting program, works in mu, norm, chi(k), |chi(R)|, Re[chi(R)], Im[chi(R)], |chi(q)|, Re[chi(q)], Im[chi(q)] * added a smoothing function to the Data menu. Choice of repeated three-point smoothing or Fourier filtering of mu(E) data * added a calibration dialog. this works by setting bkg_eshift. the pluck function is a bit flaky * fixed a bug in the auto-align preprocessing feature where the e0 value was not set correctly * remove nclamp from front screen, move it to %meta hash and rc file * made a feature for reporting on the number of spline knots used. * fixed a bug in how the pre-edge line is evaluated. it now correctly stays up to date with the values chosen for pre1 and pre2 * fixed a situation where the the "edit data as text" thing could crash Athena. also remove \r from the data on the fly when viewing it as text. Sep 27 2002 to Oct 1 2002 -- version 0.8.002 * saving chi(q) wrote r values to the first column rather than q values. * fixed a problem wherein data read in as detector data would not have bkg_e0 set correctly. this lead to bad xmin/xmax in the plot function which would cause a crash on Windows. * use a scrolled Pane to contain the column selection checkbuttons. move the natural log checkbutton to below that pane. * changed transmission regex so it only matches I1 and not I1?. also changed i0 regex to match I0 but not I0?, which is less important, but for the sake of completeness.... * Added the ability to save each channel of multi-element data into separate groups. this is a toggle button next to the natural log button thatonly becomes enabled if two or more columns are selected for the numerator. * ran into a problem with really the long command strings generated by dealing with multi-element data. if the command is over 250 characters, assume it's multi-element fluorescence data of the sort "set foo.xmu = (foo.a + foo.b + ...) / (foo.i0)" and split it into several commands. * added a dialog for doing log-ratio/phase-difference analysis. this also required adding several macros to those disposed at start-up. it seems to work, but needs testing Sep 20 2002 -- version 0.8.001 * fixed a serious bug wherein deleting groups lead to other groups being unselectable. The problem was using the variable $line_count to build the tag bound to mouse-1 in the groups list. It was fixed by using a variable guaranteed to be unique for each group. * added lots of menu items with -state=>'disabled' * use $sep in set_properties to compute which File menu items should be disabled * use Tk::Balloon in status mode with Echo area * attached balloons to lots of menu items * got rid of quick help menu items in favor of balloons Sep 13 2002 -- version 0.8.000 * begin new versioning scheme and begin releasing Athena and Artemis together * moved the thing that writes info to the head of a project file into Tools.pm * moved the memory_check into Tools.pm * can now explicitly export data as a chi(k) record for use with Artemis. this required some otherwise transparent changes to save_record * startup messages run faster (all done after 5.5 sec rather than 9) * disabled the mouse-3 pop-up menu in all text widgets (exit considered dangerous!!) * plot select help altered to ROText * "Preferences" menu is now "Settings" menu ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/rebin.pl��������������������������������������������������������������0000644�0001750�0001750�00000030657�10730374246�016766� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## rebinning data. sub rebin { ## generally, we do not change modes unless there is data. ## exceptions include things like the prefernces and key bindings, ## which are data-independent Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); ## this is a way of testing the current list of data groups for some ## necessary property. for the demo, this will just be the list of ## groups my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; ## you must define a hash which will contain the parameters needed ## to perform the task. the hash_pointer global variable will point ## to this hash for use in set_properties. you might draw these ## values from configuration parameters, as in the commented out ## example my %rebin_params; $rebin_params{abs} = $groups{$current}->{bkg_z}; $rebin_params{edge} = $groups{$current}->{bkg_e0}; foreach (qw(emin emax pre exafs xanes)) { $rebin_params{$_} = $config{rebin}{$_}; }; ## you probably do not want the standard and the unknown to be the ## same group # set_properties(1, $keys[1], 0) if ($current eq $keys[0]); ## you may wish to provide a better guess for which should be the ## standard and which the unknown. you may also want to adjust the ## view of the groups list to show the unknown -- the following ## works... my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); ## these two global variables must be set before this view is ## displayed. these are used at the level of set_properties to ## perform chores appropriate to this dialog when changing the ## current group $fat_showing = 'rebin'; $hash_pointer = \%rebin_params; ## disable many menus. this makes the chore of managing the views ## much easier. the idea is that the main view is "home base". if ## you want to do a different analysis chore, you must first return ## to the main view map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $rebin = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$foobar -> packPropagate(0); ## global variable identifying which Frame is showing $which_showing = $rebin; ## the standard label along the top identifying this analysis chore $rebin -> Label(-text=>"Data Rebinning", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## a good solution to organizing widgets is to stack frames, so ## let's make a frame for the standard and the other. note that the ## "labels" are actually flat buttons which display hints in the ## echo area my $frame = $rebin -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -pady=>4); $frame -> Label(-text=>"Group: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>0, -column=>0, -sticky=>'e'); $widget{rb_group} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>0, -column=>1, -columnspan=>2, -sticky=>'w'); $frame -> Label(-text=>'Edge energy:', -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>1, -column=>0, -sticky=>'e'); $frame -> Label(-textvariable=>\$rebin_params{edge}) -> grid(-row=>1, -column=>1, -columnspan=>2, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'Edge region from:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin_params{emin}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>2, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>' to ', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>2); $frame -> Entry(-width=>5, -textvariable=>\$rebin_params{emax}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>2, -column=>3, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'eV', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>4); $frame -> Label(-text=>'Pre edge grid:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin_params{pre}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>3, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'eV', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>2, -sticky=>'w',); $frame -> Label(-text=>'XANES grid:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>4, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin_params{xanes}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>4, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'eV', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>4, -column=>2, -sticky=>'w',); $frame -> Label(-text=>'EXAFS grid:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>5, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin_params{exafs}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>5, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'1/Ang', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>5, -column=>2, -sticky=>'w',); $frame -> Label(-text=>" ") -> grid(-row=>6, -column=>0, -columnspan=>5, -sticky=>'ew',); $widget{rb_plot} = $frame -> Button(-text=>'Plot data and rebinned data', @button_list, -width=>1, -state=>($groups{$current}->{is_xmu}) ? 'normal' : 'disabled', -command=>sub{rebin_do(\%rebin_params)}) -> grid(-row=>7, -column=>0, -columnspan=>5, -sticky=>'ew',); $widget{rb_save} = $frame -> Button(-text=>'Make rebinned data group', @button_list, -width=>1, -state=>'disabled', -command=>sub{rebin_group($current, \%rebin_params, $dmode)}) -> grid(-row=>8, -column=>0, -columnspan=>5, -sticky=>'ew',); $widget{rb_marked} = $frame -> Button(-text=>'Rebin marked data and make groups', @button_list, -width=>1, -command=>sub{ Echo("Rebinning marked groups ..."); $top -> Busy; my $restore = $current; foreach my $g (&sorted_group_list) { next unless $marked{$g}; set_properties(0, $g, 0); rebin_do(\%rebin_params); rebin_group($current, \%rebin_params, $dmode) }; set_properties(1, $restore, 0); $top -> Unbusy; Echo("Rebinning marked groups ... done!"); $top -> update; }) -> grid(-row=>9, -column=>0, -columnspan=>5, -sticky=>'ew',); ## this is a spacer frame which pushes all the widgets to the top $rebin -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $rebin -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{$groups{$current}->dispose("erase \@group re___bin", $dmode); &reset_window($rebin, "rebinning", 0); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $rebin -> Button(-text=>'Document section: rebinning data', @button_list, -command=>sub{pod_display("process::rebin.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); $top -> update; }; sub rebin_do { my $rparams = $_[0]; $$rparams{emin} ||= $config{rebin}{emin}; $$rparams{emax} ||= $config{rebin}{emax}; $$rparams{pre} ||= $config{rebin}{pre}; $$rparams{xanes} ||= $config{rebin}{xanes}; $$rparams{exafs} ||= $config{rebin}{exafs}; ## these must be positive or bad stuff will happen $$rparams{pre} = abs($$rparams{pre}); $$rparams{xanes} = abs($$rparams{xanes}); $$rparams{exafs} = abs($$rparams{exafs}); ## check if emin, emax out of order (($$rparams{emin}, $$rparams{emax}) = ($$rparams{emax}, $$rparams{emin})) if ($$rparams{emin} > $$rparams{emax}); my $group = $groups{$current}->{group}; Echo("Rebinning data $groups{$group}->{label} ..."); my $e0shift = $groups{$group}->{bkg_eshift}; my @e = Ifeffit::get_array("$group.energy"); my ($efirst, $elast) = ($e[0]+$e0shift, $e[$#e]+$e0shift); my $e0 = $groups{$current}->{bkg_e0}; $groups{$group}->dispose("## Rebinning group $group:", $dmode); my @bingrid; my $ee = $efirst; while ($ee < $$rparams{emin}+$e0) { push @bingrid, $ee; $ee += $$rparams{pre}; }; $ee = $$rparams{emin}+$e0; while ($ee < $$rparams{emax}+$e0) { push @bingrid, $ee; $ee += $$rparams{xanes}; }; $ee = $$rparams{emax}+$e0; my $kk = $groups{$group}->e2k($$rparams{emax}); while ($ee < $elast) { push @bingrid, $ee; $kk += $$rparams{exafs}; $ee = $e0 + $groups{$group}->k2e($kk); }; push @bingrid, $elast; Ifeffit::put_array("re___bin.energy", \@bingrid); my $sets = "set($group.eee = $group.energy+$e0shift,\n"; $sets .= " re___bin.xmu = rebin($group.eee, $group.xmu, re___bin.energy)"; $sets .= ",\n re___bin.i0 = rebin($group.eee, $group.i0, re___bin.energy)" if ($groups{$group}->{i0}); $sets .= ")"; $groups{$group}->dispose($sets, $dmode); $groups{$group} -> plotE('em', $dmode, \%plot_features, \@indicator); my $color = $plot_features{c1}; $groups{$group} -> dispose("plot(re___bin.energy, re___bin.xmu, style=lines, color=\"$color\", key=rebinned)", $dmode); $last_plot='e'; $widget{rb_save} -> configure(-state=>'normal'); Echo("Rebinning data $groups{$group}->{label} ... done!"); }; sub rebin_group { my ($parent, $rparams, $mode) = @_; my ($group, $label) = ("Bin ".$groups{$parent}->{label}, ""); ($group, $label) = group_name($group); my $e0shift = $groups{$parent}->{bkg_eshift}; $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>$label); ## copy the titles push @{$groups{$group}->{titles}}, "$groups{$parent}->{label} rebinned onto a grid with boundaries at $$rparams{emin} eV and $$rparams{emax} eV", "and steps sizes of $$rparams{pre} eV, $$rparams{xanes} eV, and $$rparams{exafs} 1/Ang"; $groups{$group} -> make(file=>"$groups{$parent}->{label} rebinned"); foreach (@{$groups{$parent}->{titles}}) { push @{$groups{$group}->{titles}}, $_; }; $groups{$group} -> put_titles; $groups{$group} -> set_to_another($groups{$parent}); $groups{$group} -> make(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, not_data => 0,); my $sets = "set($group.energy = re___bin.energy-$e0shift,\n"; $sets .= " $group.xmu = re___bin.xmu"; $sets .= ",\n $group.i0 = re___bin.i0" if ($groups{$group}->{i0}); $sets .= ")"; $groups{$group} -> dispose($sets, $dmode); ## rebin arrays for detector groups $groups{$group} -> make(numerator => "$group.numer", denominator => "$group.denom"); my $cmd = "set(r___b.array = $groups{$parent}->{numerator},\n"; $cmd .= " $group.numer = rebin($parent.energy, r___b.array, $group.energy),\n"; $cmd .= " r___b.array = $groups{$parent}->{denominator},\n"; $cmd .= " $group.denom = rebin($parent.energy, r___b.array, $group.energy))\n"; $cmd .= "erase r___b.array\n"; $groups{$group} -> dispose($cmd,$dmode); ++$line_count; fill_skinny($list, $group, 1, 0); my $memory_ok = $groups{$group} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; ## END OF REBINNING SUBSECTION ########################################################################################## ���������������������������������������������������������������������������������horae-071~svn536/athena_parts/setup.pl��������������������������������������������������������������0000644�0001750�0001750�00000113607�11021022013�016774� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006, 2008 Bruce Ravel ## ## This section of the code contains subroutines associated with ## setting up various parts of the display, such as menus and the ## plot options cards sub set_menus { ## ifeffit command modes: ## bit 1: send to ifeffit ## bit 2: store in ifeffit buffer ## bit 3: display in ifeffit interaction buffer ## bit 4: store in macro buffer ## bit 5: write to STDOUT ## normal mode is 5, i.e. bits 1 and 3. @group_menuitems = (-menuitems => [ [ command => "Copy group", -accelerator => 'Ctrl-y', -command => \©_group], [ command => "Copy series", -command => \&series], [ command => "About current group", -accelerator=>'Ctrl-b', -command => \&about_group], [ command => "About marked groups", -accelerator=>'Ctrl-B', -command => sub{about_marked_groups(\%marked)}], [ command => "Make detector groups", -command=>\&make_detectors, -state => 'disabled'], [ command => "Make background group", -command=>\&make_background, -state => 'disabled'], [ command => "Change group label", -accelerator => 'Ctrl-l', -command => \&get_new_name], [ command => "Change record type", -command => \&change_record], [ command => "Remove group", -command => sub{delete_group($list, $dmode, 0);}], "-", [ command => "Move group up", -accelerator => 'Alt-k', -command => \&group_up], [ command => "Move group down", -accelerator => 'Alt-j', -command => \&group_down], "-", [ command => "Remove marked groups", -command => sub{delete_many($list, $dmode, 1)}], [ command => "Close project", -accelerator=>'Ctrl-w', -command => \&close_project], # "-", ]); @values_menuitems = (-menuitems => [ ## if using Default Parameters... ---------------------------------------- (($use_default) ? (['command'=>"Set this group's values to default", -command=>sub{ return if ($current eq "Default Parameters"); Echo("Resetting parameters for \`$current\' reset to Defaults"); $groups{$current}->set_to_another($groups{'Default Parameters'}); set_properties(1, $current, 0); Echo(@done);}], ['command'=>"Set marked groups' values to default", -command=>sub{ Echo("Parameters for marked groups reset to Default Parameters"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next unless ($marked{$x}); $groups{$x}->set_to_another($groups{'Default Parameters'}); set_properties(1, $x, 0); }; set_properties(1, $orig, 0); Echo(@done);}], ['command'=>"Set all groups' values to default", -command=>sub{ Echo("Parameters for all groups reset to Default Parameters"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); $groups{$x}->set_to_another($groups{'Default Parameters'}); set_properties(1, $x, 0); }; set_properties(1, $orig, 0); Echo(@done);}], ) : ()), ## end of this Deafult Parameters section -------------------------------- ['command'=>"Set all groups' values to the current", -command=>sub{ Echo('No data!'), return unless ($current); Echo("Parameters for all groups reset to \`$current\'"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next if ($x eq $current); $groups{$x}->set_to_another($groups{$current}); set_properties(1, $x, 0); }; set_properties(1, $orig, 0); Echo(@done);}], ['command'=>"Set all marked groups' values to the current", -command=>sub{ Echo('No data!'), return unless ($current); Echo("Parameters for all marked groups reset to \`$current\'"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next if ($x eq $current); next unless ($marked{$x}); $groups{$x}->set_to_another($groups{$current}); set_properties(1, $x, 0); }; set_properties(1, $orig, 0); Echo(@done);}], ['command'=>"Set current groups' values to their defaults", -command=>sub{ Echo('No data!'), return unless ($current); my @keys = grep {/^(bft|bkg|fft)/} (keys %widget); set_params('def', @keys); set_properties(1, $current, 0); Echo("Reset all values for this group to their defaults");}], "-", ['cascade'=>'Freeze groups', -tearoff=>0, -menuitems=>[[ command => 'Toggle this group', -accelerator => 'Ctrl-f', -command => [\&freeze, 'this'], ], [ command => 'Freeze all groups', -accelerator => 'Ctrl-F', -command => [\&freeze, 'all']], [ command => 'Unfreeze all groups', -accelerator => 'Ctrl-U', -command => [\&freeze, 'none']], [ command => "Freeze marked groups", -accelerator => 'Ctrl-M', -command => [\&freeze, 'marked']], [ command => "Unfreeze marked groups", -command => [\&freeze, 'unmarked']], [ command => "Freeze regex", -accelerator => 'Ctrl-R', -command => [\&freeze, 'regex']], [ command => "Unfreeze regex", -command => [\&freeze, 'unregex']], [ command => 'Toggle all groups', -command => [\&freeze, 'toggle']], ]], "-", ["command"=>"Make current group's values the session defaults", -command => sub{ Echo("No data!"), return unless $current; my @keys = grep {/^(bft|bkg|fft)/} (keys %widget); session_defaults(@keys); Echo("Made all values for this group the session defaults"); }], ["command"=>"Unset session defaults", -command => \&clear_session_defaults, ], ## if using Default Parameters... ------------------------------------------ (($use_default) ? (['command'=>"Set Defaults to this group's values", -command=>sub{ return if ($current eq "Default Parameters"); my $orig = $current; Echo("Resetting Default Parameters to those of \`$current\'"); $groups{'Default Parameters'}->set_to_another($groups{$current}); set_properties(1, 'Default Parameters', 0); set_properties(1, $orig, 0); Echo(@done);}],) : ()), ## end of this Deafult Parameters section --------------------------------- "-", ['cascade'=>'Set E0 for THIS group to ...', -tearoff=>0, -menuitems=>[ [ command => "Ifeffit's default", -command => sub{set_edge($current, 'edge'); autoreplot('e');}], [ command => "zero-crossing of 2nd derivative", -command => sub{set_edge($current, 'zero'); autoreplot('e');}], [ command => "a set fraction of the edge step", -command => sub{set_edge($current, 'fraction'); autoreplot('e');}], [ command => "atomic value", -command => sub{set_edge($current, 'atomic'); autoreplot('e');}], [ command => "the peak of the white line", -command => sub{autoreplot('e') if set_edge_peak($current);}], ]], ['cascade'=>'Set E0 for ALL groups to ...', -tearoff=>0, -menuitems=>[ [ command => "Ifeffit's default", -command => sub{set_edges('edge', 'all');}], [ command => "zero-crossing of 2nd derivative", -command => sub{set_edges('zero', 'all');}], [ command => "a set fraction of the edge step", -command => sub{set_edges('fraction', 'all');}], [ command => "atomic value", -command => sub{set_edges('atomic', 'all');}], [ command => "the peaks of the white lines", -command => sub{set_edges('peak', 'all');}], ]], ['cascade'=>'Set E0 for MARKED groups to ...', -tearoff=>0, -menuitems=>[ [ command => "Ifeffit's default", -command => sub{set_edges('edge', 'marked');}], [ command => "zero-crossing of 2nd derivative", -command => sub{set_edges('zero', 'marked');}], [ command => "a set fraction of the edge step", -command => sub{set_edges('fraction', 'marked');}], [ command => "atomic value", -command => sub{set_edges('atomic', 'marked');}], [ command => "the peaks of the white lines", -command => sub{set_edges('peak', 'marked');}], ]], "-", [ command => "Tie reference channel", -command => \&tie_reference], "-", [ command => "Purge LCF results from project", -command => \&lcf_purge], ]); @edit_menuitems = (-menuitems => [['command'=>"Display Ifeffit buffer", -accelerator => 'Ctrl-1', -command=>sub{raise_palette('ifeffit'); $cmdbox->focus; $top->update;}], ['command'=>"Show group's titles", -accelerator => 'Ctrl-2', -command=>sub{raise_palette('titles'); $top->update;}], ['command'=>"Edit data as text", -accelerator => 'Ctrl-3', -command=>\&setup_data], ['command'=>"Show group's arrays", -command=>sub{Echo('No data!'), return unless ($current); raise_palette('ifeffit'); return if ($current eq "Default Parameters"); $setup->dispose("show \@group $current\n", $dmode)}], ['command'=>"Show all strings", -command=>sub{raise_palette('ifeffit'); $setup->dispose("show \@strings\n", $dmode)}], ['command'=>"Show all macros", -command=>sub{raise_palette('ifeffit'); $setup->dispose("show \@macros\n", $dmode)}], ['command'=>"Display echo buffer", -accelerator => 'Ctrl-4', -command=>sub{raise_palette('echo'); }], #"-", ['command'=>"Record a macro", -accelerator => 'Ctrl-5', -command=>sub{raise_palette('macro');}], #['command'=>"Load a macro", -command=>\&load_macro], #"-", ['command'=>"Write in project journal", -accelerator => 'Ctrl-6', -command=>sub{raise_palette('journal'); }], ['cascade'=>"Write a report", -tearoff=>0, -menuitems=>[ ['command'=>"Excel report (all groups)", -command=>[\&report_excel, 'all']], ['command'=>"Excel report (marked groups)", -command=>[\&report_excel, 'marked']], "-", ['command'=>"CSV report (all groups)", -command=>[\&report_csv, 'all']], ['command'=>"CSV report (marked groups)", -command=>[\&report_csv, 'marked']], "-", ['command'=>"text report (all groups)", -command=>[\&report_ascii, 'all']], ['command'=>"text report (marked groups)", -command=>[\&report_ascii, 'marked']], "-", ['command'=>"Write an Xfit file", -command=>[\&write_xfit_file]], ]], ]); }; ## This is very ugly, but very repititious. On each card, there is a ## stack of frames. In each frame there are two checkbuttons. To the ## left is a button without text for selecting marked plots. To the ## right is a button with text for selecting groups plots. sub set_plotcards { ## colors need to be less dark on Windows than on linux. Other unixes??? my $red = $config{colors}{single}; my $vio = $config{colors}{marked}; ## energy-space options ## mu my $frame = $plotcard{e} -> Frame() -> pack(-fill=>'x'); $frame -> Checkbutton(-text=>'mu(E)', -selectcolor=>$red, -command=>\&replot_group_e, -onvalue=>'m', -offvalue=>"", -variable=>\$plot_features{e_mu}) -> grid(-row=>0, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_e, -value=>'e', -variable=>\$plot_features{e_marked}) -> grid(-row=>0, -column=>1, -pady=>0, -sticky=>'w'); ## mu0 $frame -> Checkbutton(-text=>'background', -selectcolor=>$red, -command=>\&replot_group_e, -onvalue=>'z', -offvalue=>"", -variable=>\$plot_features{e_mu0}) -> grid(-row=>1, -column=>0, -pady=>0, -sticky=>'w'); ## pre $frame -> Checkbutton(-text=>'pre-edge line', -selectcolor=>$red, -command=>\&replot_group_e, -command=> sub{($plot_features{e_pre} eq 'p') and (($plot_features{e_norm},$plot_features{e_der})=('','')); &replot_group_e;}, -onvalue=>'p', -offvalue=>"", -variable=>\$plot_features{e_pre}) -> grid(-row=>2, -column=>0, -pady=>0, -sticky=>'w'); ## post $frame -> Checkbutton(-text=>'post-edge line', -selectcolor=>$red, -command=> sub{($plot_features{e_post} eq 't') and (($plot_features{e_norm},$plot_features{e_der})=('','')); &replot_group_e;}, -onvalue=>'t', -offvalue=>"", -variable=>\$plot_features{e_post}) -> grid(-row=>3, -column=>0, -pady=>0, -sticky=>'w'); ## norm $frame -> Checkbutton(-text=>'Normalized', -selectcolor=>$red, -command=> sub{($plot_features{e_norm} eq 'n') and (($plot_features{e_pre},$plot_features{e_post})=('','')); &replot_group_e;}, -onvalue=>'n', -offvalue=>"", -variable=>\$plot_features{e_norm}) -> grid(-row=>4, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_e, -value=>'n', -variable=>\$plot_features{e_marked}) -> grid(-row=>4, -column=>1, -pady=>0, -sticky=>'w'); ## deriv $frame -> Checkbutton(-text=>'Derivative', -selectcolor=>$red, -command=> sub{($plot_features{e_der} eq 'd') and (($plot_features{e_pre},$plot_features{e_post})=('','')); &replot_group_e;}, -onvalue=>'d', -offvalue=>"", -variable=>\$plot_features{e_der}) -> grid(-row=>5, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_e, -onvalue=>'d', -offvalue=>"", -variable=>\$plot_features{e_mderiv}) -> grid(-row=>5, -column=>1, -pady=>0, -sticky=>'w'); ## emin/emax my $frm = $frame -> Frame() # -> pack(-expand=>1, -fill=>'x'); -> grid(-row=>6, -column=>0, -columnspan=>5, -padx=>1, -pady=>2, -sticky=>'we'); $frm -> Label(-text=>'Emin:') -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{emin}, -state=>'normal', -command=>[\&autoreplot,'e'], -validate=>'key', -validatecommand=>[\&set_variable,"po_emin"]) -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{emax}, -state=>'normal', -command=>[\&autoreplot,'e'], -validate=>'key', -validatecommand=>[\&set_variable,"po_emax"]) -> pack(-side=>'right'); $frm -> Label(-text=>'Emax:') -> pack(-side=>'right'); ## k choices -------------------------------------------------------------- $frame = $plotcard{k} -> Frame() -> pack(-fill=>'x', -expand=>1, -side=>'bottom'); # $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_k, # -value=>'w', -variable=>\$plot_features{k_w}) # -> grid(-row=>0, -column=>1, -pady=>0, -sticky=>'w'); # $frame -> Radiobutton(-text=>'chi*k^kw', -selectcolor=>$red, -command=>\&replot_group_k, # -value=>'w', -variable=>\$plot_features{k_w}) # -> grid(-row=>0, -column=>0, -pady=>0, -sticky=>'w'); # # $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_k, # -value=>'0', -variable=>\$plot_features{k_w}) # -> grid(-row=>1, -column=>1, -pady=>0, -sticky=>'w'); # $frame -> Radiobutton(-text=>'chi', -selectcolor=>$red, -command=>\&replot_group_k, # -value=>'0', -variable=>\$plot_features{k_w}) # -> grid(-row=>1, -column=>0, -pady=>0, -sticky=>'w'); # # $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_k, # -value=>'1', -variable=>\$plot_features{k_w}) # -> grid(-row=>2, -column=>1, -pady=>0, -sticky=>'w'); # $frame -> Radiobutton(-text=>'chi*k' , -selectcolor=>$red, -command=>\&replot_group_k, # -value=>'1', -variable=>\$plot_features{k_w}) # -> grid(-row=>2, -column=>0, -pady=>0, -sticky=>'w'); # # $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_k, # -value=>'2', -variable=>\$plot_features{k_w}) # -> grid(-row=>3, -column=>1, -pady=>0, -sticky=>'w'); # $frame -> Radiobutton(-text=>'chi*k^2', -selectcolor=>$red, -command=>\&replot_group_k, # -value=>'2', -variable=>\$plot_features{k_w}) # -> grid(-row=>3, -column=>0, -pady=>0, -sticky=>'w'); # # $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_k, # -value=>'3', -variable=>\$plot_features{k_w}) # -> grid(-row=>4, -column=>1, -pady=>0, -sticky=>'w'); # $frame -> Radiobutton(-text=>'chi*k^3', -selectcolor=>$red, -command=>\&replot_group_k, # -value=>'3', -variable=>\$plot_features{k_w}) # -> grid(-row=>4, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>q{}, -selectcolor=>$vio, -command=>\&replot_marked_k, -onvalue=>'e', -offvalue=>q{}, -variable=>\$plot_features{chie}) -> grid(-row=>4, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Plot chi(E)', -selectcolor=>$red, -command=>\&replot_group_k, -onvalue=>'e', -offvalue=>q{}, -variable=>\$plot_features{chie}) -> grid(-row=>4, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Window', -onvalue=>'w', -offvalue=>q{}, -selectcolor=>$red, -variable=>\$plot_features{k_win}, -command=>\&replot_group_k,) -> grid(-row=>5, -column=>0, -pady=>0, -sticky=>'w'); $frm = $frame -> Frame() -> grid(-row=>6, -column=>0, -columnspan=>5, -pady=>2, -sticky=>'we'); $frm -> Label(-text=>'kmin:') -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{kmin}, -state=>'normal', -command=>[\&autoreplot,'k'], -validate=>'key', -validatecommand=>[\&set_variable,"po_kmin"]) -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{kmax}, -state=>'normal', -command=>[\&autoreplot,'k'], -validate=>'key', -validatecommand=>[\&set_variable,"po_kmax"]) -> pack(-side=>'right'); $frm -> Label(-text=>'kmax:') -> pack(-side=>'right'); ## R choices -------------------------------------------------------------- $frame = $plotcard{r} -> Frame() -> pack(-fill=>'x'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_r, -value=>'rm', -variable=>\$plot_features{r_marked}) -> grid(-row=>0, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Magnitude', -onvalue=>'m', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{r_mag}, -command=> sub{$plot_features{r_env}=''; &replot_group_r; }, ) -> grid(-row=>0, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Envelope', -onvalue=>'e', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{r_env}, -command=> sub{$plot_features{r_mag}=''; &replot_group_r; }, ) -> grid(-row=>1, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_r, -value=>'rr', -variable=>\$plot_features{r_marked}) -> grid(-row=>2, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Real part', -onvalue=>'r', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{r_re}, -command=>\&replot_group_r) -> grid(-row=>2, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_r, -value=>'ri', -variable=>\$plot_features{r_marked}) -> grid(-row=>3, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Imaginary part', -onvalue=>'i', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{r_im}, -command=>\&replot_group_r) -> grid(-row=>3, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_r, -value=>'rp', -variable=>\$plot_features{r_marked}) -> grid(-row=>4, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Phase', -onvalue=>'p', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{r_pha}, -command=>\&replot_group_r) -> grid(-row=>4, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Window', -onvalue=>'w', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{r_win}, -command=>\&replot_group_r) -> grid(-row=>5, -column=>0, -pady=>0, -sticky=>'w'); $frm = $frame -> Frame() -> grid(-row=>6, -column=>0, -columnspan=>5, -pady=>2, -sticky=>'we'); $frm -> Label(-text=>'Rmin:') -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{rmin}, -state=>'normal', -command=>[\&autoreplot,'r'], -validate=>'key', -validatecommand=>[\&set_variable,"po_rmin"]) -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{rmax}, -state=>'normal', -command=>[\&autoreplot,'r'], -validate=>'key', -validatecommand=>[\&set_variable,"po_rmax"]) -> pack(-side=>'right'); $frm -> Label(-text=>'Rmax:') -> pack(-side=>'right'); ## q choices -------------------------------------------------------------- $frame = $plotcard{q} -> Frame() -> pack(-fill=>'x'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_q, -value=>'qm', -variable=>\$plot_features{q_marked}) -> grid(-row=>0, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Magnitude', -onvalue=>'m', -offvalue=>"", -selectcolor=>$red, -command=>sub{$plot_features{q_env}=''; &replot_group_q;}, -variable=>\$plot_features{q_mag}) -> grid(-row=>0, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Envelope', -onvalue=>'e', -offvalue=>"", -selectcolor=>$red, -command=>sub{$plot_features{q_mag}=''; &replot_group_q;}, -variable=>\$plot_features{q_env}) -> grid(-row=>1, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_q, -value=>'qr', -variable=>\$plot_features{q_marked}) -> grid(-row=>2, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Real part', -onvalue=>'r', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{q_re}, -command=>\&replot_group_q) -> grid(-row=>2, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_q, -value=>'qi', -variable=>\$plot_features{q_marked}) -> grid(-row=>3, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Imaginary part', -onvalue=>'i', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{q_im}, -command=>\&replot_group_q) -> grid(-row=>3, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Radiobutton(-text=>'', -selectcolor=>$vio, -command=>\&replot_marked_q, -value=>'qp', -variable=>\$plot_features{q_marked}) -> grid(-row=>4, -column=>1, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Phase', -onvalue=>'p', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{q_pha}, -command=>\&replot_group_q) -> grid(-row=>4, -column=>0, -pady=>0, -sticky=>'w'); $frame -> Checkbutton(-text=>'Window', -onvalue=>'w', -offvalue=>"", -selectcolor=>$red, -variable=>\$plot_features{q_win}, -command=>\&replot_group_q) -> grid(-row=>5, -column=>0, -pady=>0, -sticky=>'w'); $frm = $frame -> Frame() -> grid(-row=>6, -column=>0, -columnspan=>5, -pady=>2, -sticky=>'we'); $frm -> Label(-text=>'qmin:') -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{qmin}, -state=>'normal', -command=>[\&autoreplot,'q'], -validate=>'key', -validatecommand=>[\&set_variable,"po_qmin"]) -> pack(-side=>'left'); $frm -> RetEntry(-width=>5, -textvariable=>\$plot_features{qmax}, -state=>'normal', -command=>[\&autoreplot,'q'], -validate=>'key', -validatecommand=>[\&set_variable,"po_qmax"]) -> pack(-side=>'right'); $frm -> Label(-text=>'qmax:') -> pack(-side=>'right'); ## Stack $frame = $plotcard{Stack} -> Frame() -> pack(-fill=>'x'); $frame -> Label(-text=>"Set y-offset values for\nall MARKED groups", -font=>$config{fonts}{small}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -columnspan=>2, -ipady=>5); $frame -> Label(-text=>"Initial value", -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $widget{sta_init} = $frame -> Entry(-width=>10, -validate=>'key', -validatecommand=>[\&set_variable, 'sta_init']) -> grid(-row=>1, -column=>1, -sticky=>'w', -ipadx=>3); $frame -> Label(-text=>"Increment", -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $widget{sta_incr} = $frame -> Entry(-width=>10, -validate=>'key', -validatecommand=>[\&set_variable, 'sta_incr']) -> grid(-row=>2, -column=>1, -sticky=>'w', -ipadx=>3); $widget{sta_init}->insert('end', 0); $widget{sta_incr}->insert('end', 0); $frame -> Button(-text=>'Set y-offset values', @button_list, -borderwidth=>1, -command=> [\&set_stacked_plot, $widget{sta_init}, $widget{sta_incr}], ) -> grid(-row=>3, -column=>0, -columnspan=>2, -sticky=>'ew', -pady=>3); $frame -> Button(-text=>'Reset', @button_list, -borderwidth=>1, -command=> [\&reset_stacked_plot, $widget{sta_init}, $widget{sta_incr}], ) -> grid(-row=>4, -column=>0, -columnspan=>2, -sticky=>'ew', -pady=>3); ## Plot indicators $plotcard{Ind} -> Label(-text=>"Plot indicators", -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); $indicator[0] = 0; $plotcard{Ind} -> Checkbutton(-text=>'Display indicators', -variable=>\$indicator[0], -selectcolor => $red,) -> pack(-expand=>1, -fill=>'x', -side=>'top'); my $t = $plotcard{Ind} -> Scrolled('Pane', -scrollbars => 'e', -width => 1, -height => 1, -borderwidth => 0, -relief => 'flat') -> pack(-expand=>1, -fill=>'both', -side=>'top', -padx=>3, -pady=>3); $t -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); #BindMouseWheel($t); #disable_mouse3($t->Subwidget('rotext')); foreach my $r (1 .. $config{plot}{nindicators}) { $indicator[$r] = ["", " ", " "]; $t -> Label(-text=>$r.":", -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>$r, -column=>0, -ipadx=>3); $t -> Label(-textvariable=>\$indicator[$r][1], -width=>3) -> grid(-row=>$r, -column=>1); my $this = $t -> Entry(-width=>10, -textvariable=>\$indicator[$r][2], -validate=>'key', -validatecommand=>[\&set_variable, "ind_$r"], ) -> grid(-row=>$r, -column=>2); $indicator[$r][0] = $t -> Button(@pluck_button, @pluck, -command=>sub{&indicator_pluck($r)}) -> grid(-row=>$r, -column=>3); }; ## Pointfinder $plotcard{PF} -> Label(-text=>"Point finder", -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); $pointfinder{space} = $plotcard{PF} -> Label(-text=>"Last plot was in ?", -font=>$config{fonts}{small}) -> pack(-side=>'top', -pady=>2); $frame = $plotcard{PF} -> Frame() -> pack(-side=>'top'); $frame -> Label(-text=>'X: ', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -padx=>1, -pady=>1); $pointfinder{'x'} = $frame -> Entry(-width=>8, -state=>'disabled', -textvariable=>\$pointfinder{xvalue}, -validate=>'key', -validatecommand=>[\&set_variable,"pf_x"]) -> grid(-row=>0, -column=>1, -padx=>1, -pady=>1); $pointfinder{xpluck} = $frame -> Button(@pluck_button, @pluck, -state=>'disabled', -command=>sub{&pointfinder_pluck('x')}) -> grid(-row=>0, -column=>2, -padx=>1, -pady=>1); $pointfinder{xfind} = $frame -> Button(-text=>'find Y', @button_list, -state=>'disabled', -borderwidth=>1, -command=>[\&pointfinder_find, 'x']) -> grid(-row=>0, -column=>3, -padx=>1, -pady=>1); $frame -> Label(-text=>'Y: ', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -padx=>1, -pady=>1); $pointfinder{'y'} = $frame -> Entry(-width=>8, -state=>'disabled', -textvariable=>\$pointfinder{yvalue}, -validate=>'key', -validatecommand=>[\&set_variable,"pf_y"]) -> grid(-row=>1, -column=>1, -padx=>1, -pady=>1); $pointfinder{ypluck} = $frame -> Button(@pluck_button, @pluck, -state=>'disabled', -command=>sub{&pointfinder_pluck('y')}) -> grid(-row=>1, -column=>2, -padx=>1, -pady=>1); $pointfinder{yfind} = $frame -> Button(-text=>'find X', @button_list, -state=>'disabled', -borderwidth=>1,) -> grid(-row=>1, -column=>3, -padx=>1, -pady=>1); $pointfinder{clear} = $frame -> Button(-text=>'Clear', @button_list, -state=>'disabled', -borderwidth=>1, -command=>sub{$pointfinder{xvalue}=""; $pointfinder{yvalue}="";}) -> grid(-row=>2, -column=>0, -columnspan=>4, -sticky=>'ew', -padx=>1, -pady=>1); }; sub set_stacked_plot { Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); my ($ini, $inc) = @_; my ($yvalue, $yinc) = ($ini->get(), $inc->get()); ($yvalue = 0) if ($yvalue =~ /^\s*$/); ($yinc = 0) if ($yinc =~ /^\s*$/); my $message = "Set y-offsets for all marked groups starting at " . $yvalue . " & incrementing by " . $yinc . ". Now click a purple plot button."; my $n = 0; foreach my $k (&sorted_group_list) { next unless $marked{$k}; ++$n; $groups{$k} -> MAKE(plot_yoffset=>sprintf("%.4f",$yvalue)); $yvalue += $yinc; }; set_properties (1, $current, 0); Error("No y-offset parameters were set because there were no marked groups."), return if ($n == 0); Error("Only one y-offset parameter was set because there was only one marked group."), return if ($n == 1); Echo($message); }; sub reset_stacked_plot { my ($ini, $inc) = @_; $ini->delete(qw(0 end)); $ini->insert('end', 0); $inc->delete(qw(0 end)); $inc->insert('end', 0); foreach my $k (&sorted_group_list) { next unless $marked{$k}; $groups{$k} -> MAKE(plot_yoffset=>0); }; set_properties (1, $current, 0); Echo("Reset stacking parameters and y-offsets for all marked group to 0."); }; sub indicator_pluck { my $which = $_[0]; my $parent = $_[1] || $top; Error("You have not made a plot yet."), return 0 unless ($last_plot); Echonow("Select a point from the plot..."); my ($cursor_x, $cursor_y) = (0,0); $indicator[$which][0] -> grab(); $groups{$current}->dispose("cursor(crosshair=true)\n", $dmode); ($cursor_x, $cursor_y) = (Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y")); $groups{$current}->dispose("\n", $dmode); $indicator[$which][0] -> grabRelease(); $indicator[$which][1] = ($last_plot =~ /[kq]/) ? $last_plot : uc($last_plot); $indicator[$which][2] = sprintf("%.3f", $cursor_x); Echo("Made an indicator at $indicator[$which][2] in $indicator[$which][1]"); #$Data::Dumper::Indent = 2; #print Data::Dumper->Dump([\@indicator], [qw(indicator)]); #$Data::Dumper::Indent = 0; }; sub pointfinder_pluck { my $which = $_[0]; if ($which eq 'x') { Echonow("Select an x value from the plot..."); } else { Echonow("Select a y value from the plot..."); }; $pointfinder{$which . 'pluck'}->grab(); $groups{$current}->dispose("cursor(crosshair=true)\n", $dmode); my ($cursor_x, $cursor_y) = (Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y")); $groups{$current}->dispose("\n", $dmode); $pointfinder{$which . 'pluck'} -> grabRelease(); if ($which eq 'x') { $pointfinder{xvalue} = sprintf("%.3f", $cursor_x); Echo("You selected an x-axis value of $pointfinder{xvalue}"); } else { $pointfinder{yvalue} = sprintf("%.5f", $cursor_y); Echo("You selected a y-axis value of $pointfinder{yvalue}"); }; }; sub pointfinder_find { Error("You haven't specified an $_[0] axis point"), return unless $pointfinder{$_[0].'value'}; Echo("Not doing y to x yet"), return if ($_[0] eq 'y'); my $which = $_[0]; my $space = $$last_plot_params[2]; my $last = $$last_plot_params[3]; my $group = $groups{$current}->{group}; my $pmult = $groups{$current}->{plot_scale}; my $yoff = $groups{$current}->{plot_yoffset}; my $x = ""; my $array = ""; # figure out what we are interpolating # off of -- kinda tricky for energy space SWITCH: { ($space eq 'e') and do { $x = 'energy'; ($array = "$group.flat+$yoff"), last SWITCH if (($last =~ /m.*n/) and ($last !~ /d/) and $groups{$current}->{bkg_flatten}); ($array = "$group.norm+$yoff"), last SWITCH if (($last =~ /m.*n/) and ($last !~ /d/)); ($array = "$pmult*deriv($group.flat)/deriv($group.energy)+$yoff"), last SWITCH if (($last =~ /m.*nd/) and $groups{$current}->{bkg_flatten}); ($array = "$pmult*deriv($group.norm)/deriv($group.energy)+$yoff"), last SWITCH if ($last =~ /m.*nd/); ($array = "$pmult*deriv($group.xmu)/deriv($group.energy)+$yoff"), last SWITCH if (($last =~ /m.*d/) and ($last !~ /m.*n/)); ($array = "$group.xmu+$yoff"), last SWITCH if (($last =~ /m/) and ($last !~ /[nd]/)); ($array = "$group.fbkg+$yoff"), last SWITCH if (($last !~ /m/) and ($last =~ /z/) and $groups{$current}->{bkg_flatten}); ($array = "$group.bkg+$yoff"), last SWITCH if (($last !~ /m/) and ($last =~ /z/)); last SWITCH; }; ($space eq 'k') and do { $x = 'k'; ($array = "$group.chi+$yoff"), last SWITCH if ($last =~ /k0/); ($array = "$group.chi*$group.k+$yoff"), last SWITCH if ($last =~ /k1/); ($array = "$group.chi*$group.k**2+$yoff"), last SWITCH if ($last =~ /k2/); ($array = "$group.chi*$group.k**3+$yoff"), last SWITCH if ($last =~ /k3/); last SWITCH; }; ($space eq 'r') and do { $x = 'r'; ($array = "$group.chir_mag+$yoff"), last SWITCH if ($last =~ /m/); ($array = "$group.chir_re+$yoff"), last SWITCH if ($last =~ /r/); ($array = "$group.chir_im+$yoff"), last SWITCH if ($last =~ /i/); ($array = "$group.chir_pha+$yoff"), last SWITCH if ($last =~ /p/); last SWITCH; }; ($space eq 'q') and do { $x = 'q'; ($array = "$group.chiq_mag+$yoff"), last SWITCH if ($last =~ /m/); ($array = "$group.chiq_re+$yoff"), last SWITCH if ($last =~ /r/); ($array = "$group.chiq_im+$yoff"), last SWITCH if ($last =~ /i/); ($array = "$group.chiq_pha+$yoff"), last SWITCH if ($last =~ /p/); last SWITCH; }; }; Error("The pointfinder cannot grab a point from the previous plot (" . join(" ", @$last_plot_params) . ")" ), return unless $array; $groups{$current} -> dispose("set $group.pf=$array", $dmode); my @x = Ifeffit::get_array("$group.$x"); my @y = Ifeffit::get_array("$group.pf"); if ($which eq 'x') { foreach my $i (0 .. $#x) { next if ($x[$i] < $pointfinder{xvalue}); my $frac = ($pointfinder{xvalue} - $x[$i-1]) / ($x[$i] - $x[$i-1]); $pointfinder{yvalue} = sprintf("%.5f", $y[$i-1] + $frac*($y[$i] - $y[$i-1])); last; }; } else { ### ???? }; $groups{$current} -> dispose($Ifeffit::Group::last_plot, $dmode); my $eshift = $groups{$current}->{bkg_eshift}; my $command = "pmarker \"$group.$x+$eshift\", $group.pf, $pointfinder{xvalue}, $config{plot}{pointfinder}, " . "$config{plot}{pointfindercolor}, 0\n"; $groups{$current} -> dispose($command, $dmode); $groups{$current} -> dispose("erase $group.pf", $dmode); Echo("Found the point ($pointfinder{xvalue},$pointfinder{yvalue})"); }; sub replot_group_e { return unless ($current); my $str = 'e'; map {$str .= $plot_features{$_}} (qw/e_mu e_mu0 e_pre e_post e_norm e_der/); ($str =~ m{d\z}) and ($str .= "s" x $plot_features{smoothderiv}); $groups{$current}->plotE($str,$dmode,\%plot_features, \@indicator); $last_plot='e'; $last_plot_params = [$current, 'group', 'e', $str]; }; sub replot_marked_e { return unless ($current); $groups{$current}->plot_marked($plot_features{e_marked}, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); $last_plot='e'; $last_plot_params = [$current, 'marked', 'e', $plot_features{e_marked}]; }; sub replot_group_k { return unless ($current); my $str = 'k'; map {$str .= $plot_features{$_}} (qw/k_w k_win/); $groups{$current}->plotk($str,$dmode,\%plot_features, \@indicator); $last_plot='k'; $last_plot_params = [$current, 'group', 'k', $str]; }; sub replot_marked_k { return unless ($current); $groups{$current}->plot_marked($plot_features{k_w}, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); $last_plot='k'; $last_plot_params = [$current, 'marked', 'k', $plot_features{k_w}]; }; sub replot_group_r { return unless ($current); my $str = 'r'; map {$str .= $plot_features{$_}} (qw/r_mag r_env r_re r_im r_pha r_win/); $groups{$current}->plotR($str,$dmode,\%plot_features, \@indicator); $last_plot='r'; $last_plot_params = [$current, 'group', 'r', $str]; }; sub replot_marked_r { return unless ($current); $groups{$current}->plot_marked($plot_features{r_marked}, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); $last_plot='r'; $last_plot_params = [$current, 'marked', 'r', $plot_features{r_marked}]; }; sub replot_group_q { return unless ($current); my $str = 'q'; map {$str .= $plot_features{$_}} (qw/q_mag q_env q_re q_im q_pha q_win/); $groups{$current}->plotq($str,$dmode,\%plot_features, \@indicator); $last_plot='q'; $last_plot_params = [$current, 'group', 'q', $str]; }; sub replot_marked_q { return unless ($current); $groups{$current}->plot_marked($plot_features{q_marked}, $dmode, \%groups, \%marked, \%plot_features, $list, \@indicator); $last_plot='q'; $last_plot_params = [$current, 'marked', 'q', $plot_features{q_marked}]; }; ## END OF SETUP SUBSECTION ########################################################################################## �������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/top.pl����������������������������������������������������������������0000644�0001750�0001750�00000004516�11041416116�016451� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl ###################################################################### ## Athena: graphical data processing using ifeffit ## ## Athena is copyright (c) 2001-2008 Bruce Ravel ## bravel AT bnl DOT gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2007 Matt Newville ## newville AT cars DOT uchicago DOT edu ## http://cars9.uchicago.edu/~newville/ifeffit/ ## ## The latest version of Athena can always be found at ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ## ## Just as Phaeacian men excel the world at sailing, driving their ## swift ships on the open seas, so the women excel at all the arts of ## weaving. That is Athena's gift to them beyond all others -- a ## genius for lovely work, and a fine mind too. ## ## Homer, The Odyssey, Book 7 ## ###################################################################### ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/mru.pl����������������������������������������������������������������0000644�0001750�0001750�00000004421�10656425516�016464� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This implements the most-recently-used (MRU) file functionality ## handle the MRU stack. Also deal with the global variables that ## keep track of the current working directory and the current project ## file name. sub push_mru { my ($file, $push_file, $project, $complete) = @_; my ($name, $path, $suffix) = fileparse($file); ## set some global variables $current_data_dir = $path; ## if this is a project, then set the global project name ## variable. however, if the global variable is already set, then ## set the global variable to a single space. the idea here is that ## the project name should be explicitly set upon saving in the case ## where projects are merged if ($project and $complete) { ##$project_name = ($project_name !~ /^\s*$/) ? " " : $file; $project_name = $file; $plot_features{project} = $project_name; }; return unless ($push_file); ## check to see if this file is already in the sack my $im = $config{general}{mru_limit}; my $ifound = 0; foreach my $i (1 .. $im-1) { next unless exists($mru{mru}{$i}); ($ifound = $i), last if ($file eq $mru{mru}{$i}); }; ## if it is on the stack already, remove it and move all lower ones ## up if ($ifound) { foreach my $i ($ifound+1 .. $im) { my $j = $i - 1; $mru{mru}{$j} = $mru{mru}{$i}; }; }; ## push each entry down in the stack foreach my $i (reverse(1 .. $im-1)) { my $j = $i + 1; $mru{mru}{$j} = $mru{mru}{$i}; }; ## push this file to the top of the stack $mru{mru}{1} = $file; ## update the mru menu &set_recent_menu; ## save the mru file tied(%mru) -> WriteConfig($mrufile); }; sub set_recent_menu { my $menu = $file_menu -> cget('-menu') -> entrycget('Recent files', '-menu'); $menu -> delete(0,'end'); foreach my $i (1 .. $config{general}{mru_limit}) { last unless ($mru{mru}{$i}); my $label = $mru{mru}{$i}; ($label = basename($label)) if ($config{general}{mru_display} eq "name"); $menu -> add('command', -label=>$label, @menu_args, -command=>sub{&read_file(0, $mru{mru}{$i})}); }; }; ## END OF MRU SUBSECTION ########################################################################################## �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/registry.pl�����������������������������������������������������������0000644�0001750�0001750�00000015314�10700726204�017520� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## Athena's plugin registry sub registry { my %reg_params = (); $fat_showing = 'registry'; $hash_pointer = \%reg_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $reg = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); $which_showing = $reg; $reg -> Label(-text=>"Plugin Registry", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## table of available plugins my $plugin_list; $plugin_list = $reg -> Scrolled('HList', -scrollbars => 'osoe', -header => 1, -columns => 3, -borderwidth => 0, -relief => 'flat', -cursor => $mouse_over_cursor, -selectbackground => $config{colors}{background}, -highlightcolor => $config{colors}{background}, -browsecmd => sub { # Echo a bit of info on a click my $pick = $plugin_list -> selectionGet; ($pick = $pick->[0]) if (ref($pick) =~ /ARRAY/); # Tk 800 returns a scalar # Tk 804 returns an array ref my $id = "Ifeffit/Plugins/Filetype/Athena/".$plugins[$pick].".pm"; my $message = ($INC{$id}) ? "System plugin: $INC{$id}" : "Private plugin: " . File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'userfiletypedir'), $plugins[$pick].".pm"); Echo($message); }, -command => sub { # display pod on double-click my $pick = $plugin_list -> selectionGet; ($pick = $pick->[0]) if (ref($pick) =~ /ARRAY/); # Tk 800 returns a scalar # Tk 804 returns an array ref my $id = "Ifeffit/Plugins/Filetype/Athena/".$plugins[$pick].".pm"; my $file = $INC{$id} || File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'userfiletypedir'), $plugins[$pick].".pm"); pod_display($file); }) -> pack(-side=>'top', -fill =>'both', -expand=>1, -padx=>4, -pady=>4); $plugin_list -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $plugin_list -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $plugin_list -> Subwidget("hlist") -> bind('<ButtonPress-2>', sub{anchor_registry($plugin_list)}); $plugin_list -> Subwidget("hlist") -> bind('<ButtonPress-3>', sub{anchor_registry($plugin_list)}); my $style = $plugin_list -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{activehighlightcolor}); $plugin_list -> headerCreate(0, -text=>q{}, # Enable button -style=>$style, -headerbackground=>$config{colors}{background},); $plugin_list -> headerCreate(1, -text=>"Plugin", -style=>$style, -headerbackground=>$config{colors}{background},); $plugin_list -> headerCreate(2, -text=>"Description", -style=>$style, -headerbackground=>$config{colors}{background},); $style = $plugin_list -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{foreground}); my @button = (); foreach my $i (0 .. $#plugins) { $plugin_list -> add($i); $button[$i] = $plugin_list -> Checkbutton(-variable => \$plugin_params{$plugins[$i]}{_enabled}, -selectcolor => $config{colors}{single}, -command => sub{ # Enable plugin my $file = $groups{"Default Parameters"} -> find('athena', 'plugins'); tied( %plugin_params )->WriteConfig($file); if ($plugin_params{$plugins[$i]}{_enabled}) { Echo("Registered plugin $plugins[$i] for use."); } else { Echo("Un-registered plugin $plugins[$i]."); }; }, ); $plugin_list -> itemCreate($i, 0, -itemtype=>'window', -widget=>$button[$i]); $plugin_list -> itemCreate($i, 1, -itemtype=>'text', -text=>$plugins[$i], -style=>$style); my $description = eval "\$Ifeffit::Plugins::Filetype::Athena::$plugins[$i]::description"; $plugin_list -> itemCreate($i, 2, -itemtype=>'text', -text=>$description, -style=>$style); }; ## utilities at bottom of page $reg -> Button(-text => 'Return to the main window', @button_list, -background => $config{colors}{background2}, -activebackground => $config{colors}{activebackground2}, -command => sub{ &reset_window($reg, "plugin registry", 0) }) -> pack(-side=>'bottom', -fill=>'x'); $reg -> Button(-text=>'Document section: plugins', @button_list, -command=>sub{pod_display("import::plugin.pod")}) -> pack(-side=>'bottom', -fill=>'x'); my $fr = $reg -> Frame() -> pack(-side=>'bottom', -fill=>'x'); $fr -> Button(-text => 'Register all', -width => 12, -command => sub{ foreach my $i (0..$#plugins) { $button[$i] -> select; }; my $file = $groups{"Default Parameters"} -> find('athena', 'plugins'); tied( %plugin_params )->WriteConfig($file); Echo("Registered all plugins for use."); }) -> pack(-side=>'left', -fill=>'x', -expand=>1); $fr -> Button(-text => 'Un-register all', -width => 12, -command => sub{ foreach my $i (0..$#plugins) { $button[$i] -> deselect; }; my $file = $groups{"Default Parameters"} -> find('athena', 'plugins'); tied( %plugin_params )->WriteConfig($file); Echo("Un-registered all plugins."); }) -> pack(-side=>'left', -fill=>'x', -expand=>1) }; sub anchor_registry { ## this first bit swiped from HList.pm my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; #my $entry = $w->GetNearest($Ev->y, 1); my $entry = $w->nearest($Ev->y); return unless (defined($entry) and ($entry >= 0)); print $entry, $/; $w->anchorSet($entry); $w->selectionSet($entry); my $pick = $w -> selectionGet; ($pick = $pick->[0]) if (ref($pick) =~ /ARRAY/); # Tk 800 returns a scalar # Tk 804 returns an array ref my $id = "Ifeffit/Plugins/Filetype/Athena/".$plugins[$pick].".pm"; my $file = $INC{$id} || File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'userfiletypedir'), $plugins[$pick].".pm"); pod_display($file); }; ## END OF PLUGIN REGISTRY SUBSECTION ########################################################################################## ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/smooth.pl�������������������������������������������������������������0000644�0001750�0001750�00000022553�10730374246�017174� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## smoothing data. sub smooth { Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; my $g = ($groups{$current}->{is_xmu}) ? $current : $keys[0]; my $g_label = $groups{$g}->{label}; my $mode = 0; my $grey = '#9c9583'; my $ahc = $config{colors}{activehighlightcolor}; my %smooth_params = (rmax=>$config{smooth}{rmax}, nit =>$config{smooth}{iterations}); $fat_showing = 'smooth'; $hash_pointer = \%smooth_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $sm = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$sm -> packPropagate(0); $which_showing = $sm; $sm -> Label(-text=>"Data smoothing", -font=>$config{fonts}{large}, -foreground=>$ahc) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); my $frame = $sm -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-ipadx=>3, -ipady=>3, -fill=>'x'); ## select the group to smooth my $fr = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -ipady=>3, -ipady=>3); $fr -> Label(-text=>"Group: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>0, -column=>0, -sticky=>'e'); $widget{sm_group} = $fr -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>0, -column=>1, -sticky=>'w'); $sm -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); $sm -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{&reset_window($sm, "smoothing", 0);}) -> pack(-side=>'bottom', -fill=>'x'); ## help button $sm -> Button(-text=>'Document section: data smoothing', @button_list, -command=>sub{pod_display("process::smooth.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## frame with widgets in $fr = $frame -> Frame() -> pack(-fill=>'both'); ## choose smoothing method $widget{sm_it_button} = $fr -> Radiobutton(-text=>"Interpolative smoothing", -variable=>\$mode, -value=>0, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -command=>sub{$widget{sm_it_lab}->configure(-foreground=>$ahc); $widget{sm_it_ent}->configure(-state=>'normal'); $widget{sm_ff_lab}->configure(-foreground=>$grey); $widget{sm_ff_ent}->configure(-state=>'disabled'); }) -> grid(-row=>0, -column=>0, -ipady=>4); $widget{sm_it_lab} = $fr -> Label(-text=>" ",) -> grid(-row=>0, -column=>1, -sticky=>'e'); $widget{sm_it_lab} = $fr -> Label(-text=>"Number of iterations:", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>0, -column=>2, -sticky=>'e'); $widget{sm_it_ent} = $fr -> NumEntry(-width=>4, -value=>10, -minvalue=>1, -foreground=>$config{colors}{foreground}) -> grid(-row=>0, -column=>3, -sticky=>'w'); $widget{sm_ff_button} = $fr -> Radiobutton(-text=>"Fourier filter smoothing", -variable=>\$mode, -value=>1, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -command=>sub{$widget{sm_it_lab}->configure(-foreground=>$grey); $widget{sm_it_ent}->configure(-state=>'disabled'); $widget{sm_ff_lab}->configure(-foreground=>$ahc); $widget{sm_ff_ent}->configure(-state=>'normal'); }) -> grid(-row=>1, -column=>0, -ipady=>4); $widget{sm_ff_lab} = $fr -> Label(-text=>"Rmax:", -foreground=>$grey, ) -> grid(-row=>1, -column=>2, -sticky=>'e'); $widget{sm_ff_ent} = $fr -> Entry(-width=>8, ) -> grid(-row=>1, -column=>3, -sticky=>'w'); ## buttons for doing smoothing and making smoothed group $fr = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -padx=>2, -pady=>2, -ipadx=>2, -ipady=>2); $widget{sm_plot} = $fr -> Button(-text=>'Plot data and smoothed spectrum', @button_list, -width=>1, -command=>sub{&do_smoothing($current, $mode, $widget{sm_it_ent}->get, $widget{sm_ff_ent}->get); $widget{sm_save} -> configure(-state=>'normal'); }) -> pack(-fill=>'x', -expand=>1, -side=>'left'); $widget{sm_save} = $fr -> Button(-text=>'Make smoothed data group', @button_list, -width=>1, -state=>'disabled', -command=>sub{&smooth_group($current, $mode, $widget{sm_it_ent}->get, $widget{sm_ff_ent}->get)}) -> pack(-fill=>'x', -expand=>1, -side=>'left'); $widget{sm_ff_ent} -> insert(0, '6'); $widget{sm_ff_ent} -> configure(-state=>'disabled'); $plotsel -> raise('e'); }; sub do_smoothing { my ($group, $mode, $nit, $rmax) = @_; Error("Smoothing aborted: " . $groups{$group}->{label} . " is not an xmu group."), return unless ($groups{$group}->{is_xmu}); my $e0shift = $groups{$group}->{bkg_eshift}; SWITCH: { ($mode == 0) and do { # interpolative $groups{$group} -> dispose("set $group.smoothed = $group.xmu", $dmode); foreach (1 .. $nit) { $groups{$group} -> dispose("set $group.temp = smooth($group.smoothed) # $_", $dmode); $groups{$group} -> dispose("set $group.smoothed = $group.temp", $dmode); $groups{$group} -> dispose("erase $group.temp", $dmode); Echo("Smoothed $groups{$group}->{label} using $nit smoothing iterations"); }; last SWITCH; }; ($mode == 1) and do { # Fourier filter $groups{$group} -> dispose("min_e = floor($group.energy)", $dmode); $groups{$group} -> dispose("set tem___p.k = sqrt(($group.energy + $e0shift - min_e)*etok)", $dmode); $groups{$group} -> dispose("set max_k = ceil(tem___p.k)", $dmode); $groups{$group} -> dispose("set tem___p.kk = range(0, max_k, 0.01)", $dmode); $groups{$group} -> dispose("set tem___p.xk = interp(tem___p.k, $group.xmu, tem___p.kk)", $dmode); ## build a symmetric function by doing a mirror transform at the end ## of the data range my @xarr = get_array("tem___p.kk"); my @x = (); push @x, @xarr; map {push @x, $xarr[$#xarr]+$_} @xarr; # this doubles the x-axis grid my @backhalf = get_array("tem___p.xk"); my @y = (); push @y, @backhalf; @backhalf = reverse @backhalf; push @y, @backhalf; # this is the data + the mirror of the data ## stuff the mirrored data back into ifeffit put_array("tem___p.x", \@x); put_array("tem___p.y", \@y); $groups{$group} -> dispose("## put mirrored arrays back into Ifeffit's memory ...", $dmode); $groups{$group} -> dispose("fftf(tem___p.y, k=tem___p.x, kmin=0, kmax=2*max_k, dk=0)", $dmode); #$groups{$group} -> dispose("show \@group tem___p", $dmode); $groups{$group} -> dispose("fftr(real=tem___p.chir_re, imag=tem___p.chir_im, rmin=0, rmax=$rmax, dr=0)", $dmode); $groups{$group} -> dispose("set $group.smoothed = interp(tem___p.q, tem___p.chiq_re, tem___p.k)", $dmode); $groups{$group} -> dispose("erase \@group tem___p", $dmode); Echo("Smoothed $groups{$group}->{label} by Fourier filtering to $rmax Angstroms"); last SWITCH; }; }; ## plot it up $groups{$group} -> plotE('em', $dmode, \%plot_features, \@indicator); my $color = $plot_features{c1}; $groups{$group} -> dispose("plot(\"$group.energy+$e0shift\", $group.smoothed, style=lines, color=\"$color\", key=smoothed)", $dmode); $last_plot='e'; }; sub smooth_group { my ($parent, $mode, $nit, $rmax) = @_; my ($group, $label) = ("SM ".$groups{$parent}->{label}, ""); ($group, $label) = group_name($group); $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>$label); ## copy the titles if ($mode == 0) { push @{$groups{$group}->{titles}}, "$groups{$parent}->{label} smoothed by interpolative smoothing with $nit iterations"; $groups{$group} -> make(file=>"$groups{$parent}->{label} smoothed by interpolative smoothing with $nit iterations"); } elsif ($mode == 1) { push @{$groups{$group}->{titles}}, "$groups{$parent}->{label} smoothed by Fourier filtering to $rmax Angstroms"; $groups{$group} -> make(file=>"$groups{$parent}->{label} smoothed by Fourier filtering to $rmax Angstroms"); }; foreach (@{$groups{$parent}->{titles}}) { push @{$groups{$group}->{titles}}, $_; }; $groups{$group} -> put_titles; $groups{$group} -> set_to_another($groups{$parent}); $groups{$group} -> make(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, not_data => 0,); $groups{$group} -> dispose("set($group.energy = $parent.energy, $group.xmu = $parent.smoothed)", $dmode); $groups{$group} -> dispose("erase $parent.smoothed", $dmode); ++$line_count; fill_skinny($list, $group, 1); my $memory_ok = $groups{$group} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; ## END OF DATA SMOOTHING SUBSECTION ########################################################################################## �����������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/draw_properties.pl����������������������������������������������������0000644�0001750�0001750�00000211640�11130671731�021063� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006, 2009 Bruce Ravel ## ## This section of the code contains subroutines for drawing the ## frame which contains all the parameters of the selected group ## This is just a lot of boring layout of widgets. It's some really ## dense, repititious, and uninteresting code. sub draw_properties { #my $c = $_[0]; my $frame = $_[0]; my ($f_label, $f_text, $f_bold, $f_tiny) = ($config{fonts}{bold}, $config{fonts}{small}, $config{fonts}{small}, $config{fonts}{tiny}); my $bigtextcolor = $config{colors}{activehighlightcolor}; my ($t, $y) = ("", '0.4c'); my @rectangle = ("-fill", $config{colors}{background}, "-outline", $config{colors}{background}, "-width", 3); my $gap = 10; my $jump = 0; $y = 7; ## ============================================================================ ## ============================================================================ ## projectbar my $c = $frame -> Frame(qw/-relief ridge -borderwidth 2 -width 12.5c/, -highlightcolor=>$config{colors}{background}) -> pack(qw/-expand 1 -fill both/); # disable_mouse_wheel($c); $widget{main_canvas} = $c; my @bbox_list = (); $props{project} = $c; my $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>3); $header{project} = $box -> Label(-text=>" Project", -foreground=>$bigtextcolor, -font=>$f_label) -> pack(-side=>'left'); &group_click($header{project}, 'project'); my $project_label = $box -> Label(-textvariable => \$project_name, -width => 1, #-justify => 'right', -anchor => 'e') -> pack(-side=>'left', -padx=>12, -expand=>1, -fill=>'x'); ## Current group section $c = $frame -> Frame(qw(-relief ridge -borderwidth 2 -width 12.5c), -highlightcolor=>$config{colors}{background}) -> pack(qw/-expand 1 -fill x/); #disable_mouse_wheel($c); $props{current} = $c; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>3); $header{current} = $box -> Label(-text => " Current group", -foreground => $bigtextcolor, -font => $f_label) -> pack(-side=>'left'); &group_click($header{current}, 'current'); $widget{current} = $box -> Entry(-width=>30, -relief=>'flat', -font=>$f_bold, -foreground=>$config{colors}{button}, (($Tk::VERSION >= 804) ? (-disabledforeground=>$config{colors}{button}) : ()), -state=>'disabled') -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>12); ## not displaying the ifeffit data group $widget{group} = $box -> Entry(-width=>10, -relief=>'flat', -font=>$f_bold, -foreground=>$config{colors}{button}, -state=>'disabled'); ## -> pack(-side=>'left', -expand=>1, -fill=>'x'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>3); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"File:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,0); $widget{file} = $box -> Entry(-width=>45, -state=>'disabled', -relief=>'groove', -foreground=>$config{colors}{foreground}, (($Tk::VERSION >= 804) ? (-disabledforeground=>$config{colors}{foreground}) : ()), ) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>6); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>3); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"Z: ", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_z'); $widget{z} = $box -> Optionmenu(-font=>$config{fonts}{small}, -textvariable => \$menus{bkg_z}, -borderwidth=>1, -state=>'disabled', ) -> pack(-side=>'left', -padx=>6); my $last = 90; while ($last < 104) { last unless (Xray::Absorption->in_resource($last)); ++$last; }; --$last; foreach my $l ([1..20], [21..40], [41..60], [61..80], [81..$last]) { my $cas = $widget{z} -> cascade(-label => get_symbol($$l[0]) . " (" . $$l[0] . ") to " . get_symbol($$l[-1]) . " (" . $$l[-1] . ") ", -tearoff=>0 ); foreach my $i (@$l) { $cas -> command(-label => $i . ": " . get_symbol($i), -command=> sub{$menus{bkg_z}=get_symbol($i); if ($groups{$current}->{frozen}) { $menus{bkg_z}=$groups{$current}->{bkg_z}; return; }; $groups{$current}->make(bkg_z=>$menus{bkg_z}, update_bkg=>1); # if ($groups{$current}->{reference} and $groups{$current}->{refsame}) { $groups{$groups{$current}->{reference}}->make(bkg_z=>$menus{bkg_z}, update_bkg=>1); }; #$groups{$current} -> # plotE('emzn',$dmode,\%plot_features, \@indicator); project_state(0); }); }; }; $t = $box -> Label(-text=>"Edge:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'fft_edge'); $menus{fft_edge} = 'K'; $widget{edge} = $box -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -state=>'disabled', -textvariable => \$menus{fft_edge},) -> pack(-side=>'left', -padx=>6); foreach my $i (qw(K L1 L2 L3 M1 M2 M3 M4 M5)) { $widget{edge} -> command(-label => $i, -command=> sub{$menus{fft_edge}=$i; if ($groups{$current}->{frozen}) { $menus{fft_edge}=$groups{$current}->{fft_edge}; return; }; $groups{$current}->make(fft_edge=>$menus{fft_edge}, update_fft=>1); if ($groups{$current}->{reference} and $groups{$current}->{refsame}) { $groups{$groups{$current}->{reference}}->make(fft_edge=>$menus{fft_edge}, update_bkg=>1); }; project_state(0); }); }; $t = $box -> Label(-text=>"E shift:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_eshift'); $widget{bkg_eshift} = $box -> Entry(-width=>5, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_eshift']) -> pack(-side=>'left', -padx=>6); $t = $box -> Label(-text=>"Importance:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'importance'); $widget{importance} = $box -> Entry(-width=>4, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -validate=>'key', -validatecommand=>[\&set_variable, 'importance']) -> pack(-side=>'left', -padx=>6); #$box = $c -> Frame() -> pack(-side=>'top', -fill=>'y', -expand=>1); ## Background Removal section $c = $frame -> Frame(qw/-relief ridge -borderwidth 2 -width 12.5c/, # -height 7.0c/, -highlightcolor=>$config{colors}{background}) -> pack(qw/-expand 1 -fill both/); # disable_mouse_wheel($c); $props{bkg} = $c; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>3); $header{bkg} = $box -> Label(-text=>" Background removal", -foreground=>$bigtextcolor, -font=>$f_label) -> pack(-side=>'left'); &group_click($header{bkg}, 'bkg'); $widget{bkg_switch} = $box -> Button(-text=>"Show additional parameters", -font=>$config{fonts}{small}, -borderwidth=>1, -command => sub { $props{bkg}->packForget; $props{bkg_secondary} -> pack(qw/-expand 1 -fill both -after/, $props{current}); }) -> pack(-side=>'right', -padx=>12); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"E0:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_e0'); $widget{bkg_e0} = $box -> Entry(-width=>8, -validate=>'all', -font=>$config{fonts}{entry}, -validatecommand=>[\&set_variable, 'bkg_e0']) -> pack(-side=>'left', -padx=>6); $grab{bkg_e0} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_e0']) -> pack(-side=>'left'); $t = $box -> Label(-text=>"", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left', -padx=>10); $t = $box -> Label(-text=>"Rbkg:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_rbkg'); $widget{bkg_rbkg} = $box -> RetEntry(-width=>4, -font=>$config{fonts}{entry}, -command=>\&autoreplot, #-disabledforeground=>$config{colors}{disabledforeground}, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_rbkg']) -> pack(-side=>'left', -padx=>6); $grab{bkg_rbkg} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_rbkg']) -> pack(-side=>'left'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"k-weight:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_kw'); $widget{bkg_kw} = $box -> RetEntry(-width=>3, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_kw']) -> pack(-side=>'left', -padx=>6); $t = $box -> Label(-text=>"Edge step:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,0); $widget{bkg_step} = $box -> NumEntry(-width => 7, -font => $config{fonts}{entry}, -orient => 'horizontal', -foreground => $config{colors}{foreground}, -increment => $config{bkg}{step_increment}, -browsecmd => sub{$menus{bkg_fixstep}=1; $groups{$current}->make(bkg_step=>$widget{bkg_step}->cget('-value'), bkg_fixstep=>$menus{bkg_fixstep}, update_bkg=>1); project_state(0); }, -command => sub{$menus{bkg_fixstep}=1; $groups{$current}->make(bkg_step=>$widget{bkg_step}->cget('-value'), bkg_fixstep=>$menus{bkg_fixstep}, update_bkg=>1); project_state(0); autoreplot(); }, #-textvariable=>\$$rhash{$s}{$v}{new}, #-validate=>'key', #-validatecommand=>[\&set_variable, 'bkg_step'] ) -> pack(-side=>'left', -padx=>6); $widget{bkg_fixstep} = $box -> Checkbutton(-text => 'fix step', -onvalue => 1, -offvalue => 0, -font => $f_text, -selectcolor => $config{colors}{single}, -variable => \$menus{bkg_fixstep}, -command => sub{$groups{$current}-> make(bkg_step => $widget{bkg_step}->cget('-value'), bkg_fixstep => $menus{bkg_fixstep}, update_bkg => 1); project_state(0); ##$widget{bkg_step} -> configure(-state=>($menus{bkg_fixstep}) ? 'disabled' : 'normal'); }) -> pack(-side=>'left', -padx=>6); ## $t = $c -> createText('5.0c', $y, -anchor=>'w', -text=>"dk: ", ## -fill=>'black', -font=>$f_text); ## &click_help($t,'bkg_dk'); ## $widget{bkg_dk} = $c -> RetEntry(-width=>5, -validate=>'key', ## -font=>$config{fonts}{entry}, ## -validatecommand=>[\&set_variable, 'bkg_dk']); ## $c -> createWindow('6.0c', $y, -anchor=>'w', -window => $widget{bkg_dk}); ## $t = $c -> createText('8.0c', $y, -anchor=>'w', -text=>"window type:", ## -fill=>'black', -font=>$f_text); ## &click_help($t,'bkg_win'); ## $widget{bkg_win} = $c -> Optionmenu(-font=>$config{fonts}{small}, ## -textvariable => \$menus{bkg_win},); ## foreach my $i ($setup->Windows) { ## $widget{bkg_win} -> command(-label => $i, ## -command=>sub{$menus{bkg_win}=$i; ## project_state(0); ## $groups{$current}->make(bkg_win=>$i, ## update_bkg=>1)}); ## }; ## $c -> createWindow('10.9c', $y, -anchor=>'w', -window => $widget{bkg_win}); # pre edge $box = $c -> Frame() -> pack(-side=>'top', -pady=>2, -anchor=>'w'); $box -> Label(-text=>" ") -> grid(-row=>0, -column=>0, -sticky=>'w', -ipady=>1); $t = $box -> Label(-text=>"Pre-edge range:", -anchor=>'w', -foreground=>'black', -font=>$f_text) -> grid(-row=>0, -column=>1, -columnspan=>2, -sticky=>'w'); &click_help($t,'bkg_pre1','bkg_pre2'); $widget{bkg_pre1} = $box -> RetEntry(-width=>8, #-disabledforeground=>$config{colors}{disabledforeground}, -font=>$config{fonts}{entry}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_pre1']) -> grid(-row=>0, -column=>3, -sticky=>'w'); $grab{bkg_pre1} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_pre1']) -> grid(-row=>0, -column=>4, -sticky=>'w', -padx=>2); $box -> Label(-text=>"to", -foreground=>'black', -font=>$f_text) -> grid(-row=>0, -column=>5, -sticky=>'ew', -ipadx=>5); $widget{bkg_pre2} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_pre2']) -> grid(-row=>0, -column=>6, -sticky=>'ew'); $grab{bkg_pre2} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_pre2']) -> grid(-row=>0, -column=>7, -sticky=>'w', -padx=>2); # normalization $box -> Label(-text=>" ") -> grid(-row=>1, -column=>0, -sticky=>'ew', -ipady=>1); $t = $box -> Label(-text=>"Normalization range:", -anchor=>'w', -foreground=>'black', -font=>$f_text) -> grid(-row=>1, -column=>1, -columnspan=>2, -sticky=>'w'); &click_help($t,'bkg_nor1','bkg_nor2'); $widget{bkg_nor1} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_nor1']) -> grid(-row=>1, -column=>3, -sticky=>'ew'); $grab{bkg_nor1} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_nor1']) -> grid(-row=>1, -column=>4, -sticky=>'w', -padx=>2); $box -> Label(-text=>"to", -foreground=>'black', -font=>$f_text) -> grid(-row=>1, -column=>5, -sticky=>'ew', -ipadx=>5); $widget{bkg_nor2} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_nor2']) -> grid(-row=>1, -column=>6, -sticky=>'ew'); $grab{bkg_nor2} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_nor2']) -> grid(-row=>1, -column=>7, -sticky=>'w', -padx=>2); # spline k $box -> Label(-text=>" ") -> grid(-row=>2, -column=>0, -sticky=>'ew', -ipady=>1); $t = $box -> Label(-text=>"Spline range:", -anchor=>'w', -foreground=>'black', -font=>$f_text) -> grid(-row=>2, -column=>1, -sticky=>'w'); &click_help($t,'bkg_spl1','bkg_spl2'); $t = $box -> Label(-text=>"k: ", -anchor=>'e', -foreground=>'black', -font=>$f_text) -> grid(-row=>2, -column=>2, -sticky=>'e'); &click_help($t,'bkg_spl1','bkg_spl2'); $widget{bkg_spl1} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_spl1']) -> grid(-row=>2, -column=>3, -sticky=>'ew'); $grab{bkg_spl1} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_spl1']) -> grid(-row=>2, -column=>4, -sticky=>'w', -padx=>2); $box -> Label(-text=>"to", -foreground=>'black', -font=>$f_text) -> grid(-row=>2, -column=>5, -sticky=>'ew', -ipadx=>5); $widget{bkg_spl2} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_spl2']) -> grid(-row=>2, -column=>6, -sticky=>'ew'); $grab{bkg_spl2} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_spl2']) -> grid(-row=>2, -column=>7, -sticky=>'w', -padx=>2); # spline E $box -> Label(-text=>" ") -> grid(-row=>3, -column=>0, -sticky=>'ew', -ipady=>1); $t = $box -> Label(-text=>"E: ", -anchor=>'e', -foreground=>'black', -font=>$f_text) -> grid(-row=>3, -column=>2, -sticky=>'e'); &click_help($t,'bkg_spl1e','bkg_spl2e'); $widget{bkg_spl1e} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'bkg_spl1e']) -> grid(-row=>3, -column=>3, -sticky=>'w'); $grab{bkg_spl1e} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_spl1e']) -> grid(-row=>3, -column=>4, -sticky=>'w', -padx=>2); $box -> Label(-text=>"to", -foreground=>'black', -font=>$f_text) -> grid(-row=>3, -column=>5, -sticky=>'ew'); $widget{bkg_spl2e} = $box -> RetEntry(-width=>8, #-disabledforeground=>$config{colors}{disabledforeground}, -validate=>'key', -command=>\&autoreplot, -font=>$config{fonts}{entry}, -validatecommand=>[\&set_variable, 'bkg_spl2e']) -> grid(-row=>3, -column=>6, -sticky=>'w'); $grab{bkg_spl2e} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bkg_spl2e']) -> grid(-row=>3, -column=>7, -sticky=>'w', -padx=>2); ## secondary background parameters $c = $frame -> Frame(qw/-relief ridge -borderwidth 2 -width 12.5c/, # -height 7.0c/, -highlightcolor=>$config{colors}{background}); # -> pack(qw/-expand 1 -fill both/); # disable_mouse_wheel($c); $props{bkg_secondary} = $c; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $header{bkg_secondary} = $box -> Label(-text=>" Background removal", -foreground=>$bigtextcolor, -font=>$f_label) -> pack(-side=>'left'); &group_click($header{bkg_secondary}, 'bkg'); $widget{bkg_switch2} = $box -> Button(-text=>"Show main parameters", -font=>$config{fonts}{small}, -borderwidth=>1, -command => sub{ $props{bkg_secondary}->packForget; $props{bkg} -> pack(qw/-expand 1 -fill both -after/, $props{current}); }) -> pack(-side=>'right', -padx=>12); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $widget{bkg_flatten} = $box -> Checkbutton(-text => 'Flatten normalized data', -onvalue => 1, -offvalue => 0, -font => $f_text, -selectcolor => $config{colors}{single}, -variable => \$menus{bkg_flatten}, -command => sub{$groups{$current}-> make(bkg_flatten=>$menus{bkg_flatten}); autoreplot('e'); project_state(0)}) -> pack(-side=>'left'); $widget{bkg_flatten} -> bind('<ButtonPress-3>' => sub{return 0 unless ($current); return 0 unless (scalar keys %groups > 1); my $is_active = ($widget{bkg_flatten}->cget('-state') ne 'disabled'); return 0 unless $is_active; my $menu=$top->Menu(-tearoff=>0, -menuitems=>[["command"=>"Set all groups to this value of flatten", -command => sub{&set_params('all', 'bkg_flatten')}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], ["command"=>"Set marked groups to this value of flatten", -command => sub{&set_params('marked', 'bkg_flatten')}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], "-", ["command"=>"Set this value of flatten to the standard", -command => sub{&set_params('this', 'bkg_flatten')}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], ]); $menu -> Popup(-popover=>'cursor', -popanchor=>'w'); }); ##&click_help($t,'bkg_flatten'); $t = $box -> Label(-text=>" ", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); $menus{bkg_alg} = 'Autobk'; ####!!!!! $t = $box -> Label(-text=>"Background:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_alg'); $widget{bkg_alg} = $box -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable => \$menus{bkg_alg},) -> pack(-side=>'left', -padx=>6); foreach my $i ('Autobk', 'CLnorm') { $widget{bkg_alg} -> command(-label => $i, -command=> sub{$menus{bkg_alg}=$i; if ($groups{$current}->{frozen}) { $menus{bkg_alg}='Autobk'; $menus{bkg_alg}='CLnorm' if $groups{$current}->{bkg_cl}; return; }; ## flatten should be off when CL ## is on if ($menus{bkg_alg} ne 'Autobk') { $groups{$current}->{bkg_flatten_was} = $groups{$current}->{bkg_flatten}; }; $menus{bkg_flatten} = ($menus{bkg_alg} eq 'Autobk') ? $groups{$current}->{bkg_flatten_was} : 0; $groups{$current} -> make(bkg_cl => ($menus{bkg_alg} eq 'Autobk') ? 0 : 1, bkg_flatten => ($menus{bkg_alg} eq 'Autobk') ? $groups{$current}->{bkg_flatten_was} : 0, bkg_z => $menus{bkg_z}, update_bkg => 1); ## disable widgets not needed by ## the selected background algorithm #$widget{bkg_z} -> # configure(-state=>($menus{bkg_alg} eq 'Autobk') # ? 'disabled' : 'normal'); ## dk win foreach (qw(stan rbkg kw spl1 spl2 spl1e spl2e flatten)) { $widget{'bkg_'.$_} -> configure(-state=>($menus{bkg_alg} eq 'CLnorm') ? 'disabled' : 'normal'); }; foreach (qw(rbkg spl1 spl2 spl1e spl2e)) { $grab{'bkg_'.$_} -> configure(-state=>($menus{bkg_alg} eq 'CLnorm') ? 'disabled' : 'normal'); }; ## make a plot project_state(0); #if ($menus{bkg_alg} eq 'CLnorm') { # if (lc($menus{bkg_z}) eq 'h') { # &z_popup($current, 'cl'); # } else { # &z_popup($current, 'cl,update'); # }; #}; #($menus{bkg_alg} eq 'Autobk') and $groups{$current}->plotE('emz',$dmode,\%plot_features, \@indicator);; } ); }; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"Normalization order:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_nnorm1'); foreach my $i (1,2,3) { my $this = "bkg_nnorm".$i; $widget{$this} = $box -> Radiobutton(-text => "$i", -value => $i, -selectcolor => $config{colors}{single}, -font => $f_text, -variable => \$menus{bkg_nnorm}, -command => sub{$groups{$current}-> make(bkg_nnorm=>$menus{bkg_nnorm}, update_bkg=>1); autoreplot('e'); project_state(0)}) -> pack(-side=>'left', -padx=>3); }; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $widget{bkg_fnorm} = $box -> Checkbutton(-text => 'Use functional normalization', -onvalue => 1, -offvalue => 0, -selectcolor => $config{colors}{single}, -font => $f_text, -variable => \$menus{bkg_fnorm}, -command => sub{$groups{$current}-> make(bkg_fnorm=>$menus{bkg_fnorm}); autoreplot('e'); project_state(0)}) -> pack(-side=>'left'); $widget{bkg_fnorm} -> bind('<ButtonPress-3>' => sub{return 0 unless ($current); return 0 unless (scalar keys %groups > 1); my $is_active = ($widget{bkg_fnorm}->cget('-state') ne 'disabled'); return 0 unless $is_active; my $menu=$top->Menu(-tearoff=>0, -menuitems=>[["command"=>"Set all groups to use functional normalization", -command => sub{&set_params('all', 'bkg_fnorm')}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], ["command"=>"Set marked groups to use functional normalization", -command => sub{&set_params('marked', 'bkg_fnorm')}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], "-", ["command"=>"Set use of functional normalization to the standard", -command => sub{&set_params('this', 'bkg_fnorm')}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], ]); $menu -> Popup(-popover=>'cursor', -popanchor=>'w'); }); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"Standard:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_stan'); $widget{bkg_stan} = $box -> BrowseEntry(-variable=>\$menus{bkg_stan_lab}, -width=>30, @browseentry_list, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless defined($this); #$this -= 1; project_state(0); my $x = $menus{keys}->[$this]; $groups{$x}->dispatch_bkg($dmode) if $groups{$x}->{update_bkg}; $groups{$current}->make(bkg_stan=>$menus{keys}->[$this], bkg_stan_lab=>$groups{$x}->{label}, update_bkg=>1); autoreplot('e') }) -> pack(-side=>'left', -padx=>6); # clamps $menus{bkg_clamp1} = 'None'; $menus{bkg_clamp2} = 'Strong'; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"Spline clamps: ", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t); $t = $box -> Label(-text=>"low:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_clamp1'); $widget{bkg_clamp1} = $box -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable => \$menus{bkg_clamp1},) -> pack(-side=>'left', -padx=>6); foreach my $i (qw(None Slight Weak Medium Strong Rigid)) { $widget{bkg_clamp1} -> command(-label => $i, -command=>sub{$menus{bkg_clamp1}=$i; if ($groups{$current}->{frozen}) { $menus{bkg_clamp1}=$groups{$current}->{bkg_clamp1}; return; }; project_state(0); $groups{$current}->make(bkg_clamp1=>$i, update_bkg=>1); autoreplot('e') }); }; $t = $box -> Label(-text=>"high:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bkg_clamp2'); $widget{bkg_clamp2} = $box -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable => \$menus{bkg_clamp2},) -> pack(-side=>'left', -padx=>6); foreach my $i (qw(None Slight Weak Medium Strong Rigid)) { $widget{bkg_clamp2} -> command(-label => $i, -command=>sub{$menus{bkg_clamp2}=$i; if ($groups{$current}->{frozen}) { $menus{bkg_clamp2}=$groups{$current}->{bkg_clamp2}; return; }; project_state(0); $groups{$current}->make(bkg_clamp2=>$i, update_bkg=>1); autoreplot('e')}); }; ## Forward transform section $c = $frame -> Frame(qw/-relief ridge -borderwidth 2 -width 12.5c/, # -height 3.3c/, -highlightcolor=>$config{colors}{background}) -> pack(qw/-expand 1 -fill both/); # disable_mouse_wheel($c); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $header{fft} = $box -> Label(-text=>" Forward Fourier transform", -foreground=>$bigtextcolor, -font=>$f_label) -> pack(-side=>'left'); $props{fft} = $c; &group_click($header{fft}, 'fft'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"k-range:", -width=>9, -anchor=>'w', -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'fft_kmin','fft_kmax'); $widget{fft_kmin} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot,'r'], -validate=>'key', -validatecommand=>[\&set_variable, 'fft_kmin']) -> pack(-side=>'left', -padx=>6); $grab{fft_kmin} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'fft_kmin']) -> pack(-side=>'left'); $box -> Label(-text=>" to ", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); $widget{fft_kmax} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot,'r'], -validate=>'key', -validatecommand=>[\&set_variable, 'fft_kmax']) -> pack(-side=>'left', -padx=>6); $grab{fft_kmax} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'fft_kmax']) -> pack(-side=>'left'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"dk: ", -width=>4, -anchor=>'w', -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'fft_dk'); $widget{fft_dk} = $box -> RetEntry(-width=>5, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot,'r'], -validate=>'key', -validatecommand=>[\&set_variable, 'fft_dk']) -> pack(-side=>'left', -padx=>6); $t = $box -> Label(-text=>"window type:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'fft_win'); $widget{fft_win} = $box -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable => \$menus{fft_win},) -> pack(-side=>'left', -padx=>6); foreach my $i ($setup->Windows) { $widget{fft_win} -> command(-label => $i, -command=>sub{$menus{fft_win}=$i; if ($groups{$current}->{frozen}) { $menus{fft_win}=$groups{$current}->{fft_win}; return; }; project_state(0); $groups{$current}->make(fft_win=>$i, update_fft=>1); autoreplot('r')}); }; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"Phase correction:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'fft_pc'); $menus{fft_pc} = 'off'; $widget{fft_pc} = $box -> Checkbutton(-selectcolor => $config{colors}{single}, -activebackground => $config{colors}{background}, -font => $f_text, -variable => \$menus{fft_pc}, -textvariable => \$menus{fft_pc}, -onvalue => 'on', -offvalue => 'off', -command => sub{$groups{$current}->make(fft_pc=>$menus{fft_pc}, update_fft=>1); if ($menus{fft_pc} eq 'on') { &z_popup($current, 'pc') if (lc($menus{bkg_z}) eq 'h'); Echo("Doing central-atom phase-corrected Fourier transforms."); } else { Echo("Doing uncorrected Fourier transforms."); }; project_state(0); } ) -> pack(-side=>'left', -padx=>6); $t = $box -> Label(-text=>"arbitrary k-weight:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'fft_arbkw'); $widget{fft_arbkw} = $box -> RetEntry(-width=>6, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot, 'r'], -validate=>'key', -validatecommand=>[\&set_variable, 'fft_arbkw']) -> pack(-side=>'left', -padx=>6); ## Backward transform section $c = $frame -> Frame(qw/-relief ridge -borderwidth 2 -width 12.5c/, # -height 2.4c/, -highlightcolor=>$config{colors}{background}) -> pack(qw/-expand 1 -fill both/); # disable_mouse_wheel($c); $props{bft} = $c; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $header{bft} = $box -> Label(-text=>" Backward Fourier transform", -foreground=>$bigtextcolor, -font=>$f_label) -> pack(-side=>'left'); &group_click($header{bft}, 'bft'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"R-range:", -width=>9, -anchor=>'w', -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bft_rmin','bft_rmax'); $widget{bft_rmin} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot, 'q'], -validate=>'key', -validatecommand=>[\&set_variable, 'bft_rmin']) -> pack(-side=>'left', -padx=>6); $grab{bft_rmin} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bft_rmin']) -> pack(-side=>'left'); $box -> Label(-text=>" to ", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); $widget{bft_rmax} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot, 'q'], -validate=>'key', -validatecommand=>[\&set_variable, 'bft_rmax']) -> pack(-side=>'left', -padx=>6); $grab{bft_rmax} = $box -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'bft_rmax']) -> pack(-side=>'left'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"dr: ", -width=>4, -anchor=>'w', -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bft_dr'); $widget{bft_dr} = $box -> RetEntry(-width=>5, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>[\&autoreplot, 'q'], -validate=>'key', -validatecommand=>[\&set_variable, 'bft_dr']) -> pack(-side=>'left', -padx=>6); $t = $box -> Label(-text=>"window type:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'bft_win'); $widget{bft_win} = $box -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable => \$menus{bft_win},) -> pack(-side=>'left', -padx=>6); foreach my $i ($setup->Windows) { $widget{bft_win} -> command(-label => $i, -command=>sub{$menus{bft_win}=$i; if ($groups{$current}->{frozen}) { $menus{bft_win}=$groups{$current}->{bft_win}; return; }; project_state(0); $groups{$current}->make(bft_win=>$i, update_bft=>1); autoreplot('q')}); }; ## Plot parameters $c = $frame -> Frame(qw/-relief ridge -borderwidth 2 -width 12.5c -height 1.4c/, -highlightcolor=>$config{colors}{background}) -> pack(qw/-expand 1 -fill both/); # disable_mouse_wheel($c); $props{plot} = $c; $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $header{plot} = $box -> Label(-text=>" Plotting parameters", -foreground=>$bigtextcolor, -font=>$f_label) -> pack(-side=>'left'); &group_click($header{plot}, 'plot'); $box = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -expand=>1, -pady=>2); $box -> Label(-text=>" ") -> pack(-side=>'left'); $t = $box -> Label(-text=>"plot multiplier:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'plot_scale'); $widget{plot_scale} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'plot_scale']) -> pack(-side=>'left', -padx=>6); $t = $box -> Label(-text=>"y-axis offset:", -foreground=>'black', -font=>$f_text) -> pack(-side=>'left'); &click_help($t,'plot_yoffset'); $widget{plot_yoffset} = $box -> RetEntry(-width=>8, -font=>$config{fonts}{entry}, #-disabledforeground=>$config{colors}{disabledforeground}, -command=>\&autoreplot, -validate=>'key', -validatecommand=>[\&set_variable, 'plot_yoffset']) -> pack(-side=>'left', -padx=>6); }; ## Handle mouse-over functionality for labels in the main window sub click_help { my $t = shift; my @keys = @_; ## ------ MOUSE OVER my @bold = (-foreground => $config{colors}{foreground}, -background => $config{colors}{activebackground}, -font => $config{fonts}{small}, -cursor => $mouse_over_cursor); my @normal = (-foreground => $config{colors}{foreground}, -background => $config{colors}{background}, -font => $config{fonts}{small}); my @in = (-fill => $config{colors}{activebackground}, -outline => $config{colors}{activebackground},); my @out = (-fill => $config{colors}{background}, -outline => $config{colors}{background}); $t -> bind('<Any-Enter>'=>sub{$t -> configure(@bold ) }); $t -> bind('<Any-Leave>'=>sub{$t -> configure(@normal) }); ## ------ LEFT CLICK my $text = $t -> cget('-text'); $text =~ s/\s+$//; my $str = $click_help{$text} || "$text ???"; $t -> bind('<1>' => sub{Echo("$str")}); ## a few parameters need additional items in their context menus my %extra = ( E0 => [[ command => "Set E0 to Ifeffit's default", #-state => $groups{$current}->{frozen} ? 'disabled' : 'normal', -command => sub{set_edge($current, 'edge'); autoreplot('e');}], [ command => "Set E0 to zero-crossing of 2nd derivative", #-state => $groups{$current}->{frozen} ? 'disabled' : 'normal', -command => sub{set_edge($current, 'zero'); autoreplot('e');}], [ command => "Set E0 to a set fraction of the edge step", #-state => $groups{$current}->{frozen} ? 'disabled' : 'normal', -command => sub{set_edge($current, 'fraction'); autoreplot('e');}], [ command => "Set E0 to atomic value", #-state => $groups{$current}->{frozen} ? 'disabled' : 'normal', -command => sub{set_edge($current, 'atomic'); autoreplot('e');}], [ command => "Set E0 to the peak of the white line", #-state => &wlbool($current), -command => sub{autoreplot('e') if set_edge_peak($current);}], "-", [checkbutton => 'Tie energy and k values to E0 (Ctrl-T)', -onvalue => 1, -offvalue => 0, -selectcolor => $config{colors}{single}, -variable => \$menus{bkg_tie_e0}, -command => \&tie_untie_e0, ], ], 'k-range' =>[[ command => "Set kmax to Ifeffit's suggestion", #-state => $groups{$current}->{frozen} ? 'disabled' : 'normal', -command => sub{Echonow("Not changing kmax. This group is frozen."), return if ($groups{$current}->{frozen}); $groups{$current}->dispatch_bkg if $groups{$current}->{update_bkg}; my @array = Ifeffit::get_array("$current.k"); $groups{$current}->MAKE(fft_kmax=>$array[-1]); my $kx = sprintf("%.3f", $groups{$current}->kmax_suggest(\%plot_features)); project_state(0); set_properties(1, $current, 0); Echo("Set kmax to Ifeffit's suggested value of $kx"); }, ], ], Importance => [['command'=>"Set importance of all groups to 1", -command=>sub{ foreach my $g (keys %marked) { $groups{$g}->make(importance=>1); } set_properties(0,$current,0); project_state(0); }], ['command'=>"Set importance of marked groups to 1", -command=>sub{ foreach my $g (keys %marked) { next unless $marked{$g}; $groups{$g}->make(importance=>1); } set_properties(0,$current,0); project_state(0); }] ], 'E shift' => [[ command => "Identify reference channel", -command => \&identify_reference,], [ command => "Understanding the E shift", -command => \&explain_eshift,], ], ); ## ------ RIGHT CLICK if ($keys[0]) { ## need to treat z and edge specially ($keys[0] = 'z') if ($keys[0] eq 'bkg_z'); ($keys[0] = 'edge') if ($keys[0] eq 'fft_edge'); $text =~ s/:$//; # same text as left click ($text eq 'k') and ($text = 'spline k-range'); ($text eq 'E') and ($text = 'spline E-range'); ($text eq 'low') and ($text = 'low-end spline clamp'); ($text eq 'high') and ($text = 'high-end spline clamp'); my $def_ok = not (($keys[0] =~ /^plot/) or ($keys[0] =~ /^(edge|z)$/) or ($keys[0] =~ /^bkg_(alg|eshift|e0|stan|step)/) or ($text eq 'E-range')); my $is_mee = ($keys[0] =~ m{^mee}); $t -> bind('<3>' => sub{return 0 unless ($current); return 0 unless (scalar keys %groups > 1); my $is_active = ($widget{$keys[0]}->cget('-state') eq 'normal'); return 0 unless $is_active; my $menu=$t->Menu(-tearoff=>0, -menuitems=>[["command"=>"Set all groups to this value of $text", -command => sub{&set_params('all', @keys)}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], ["command"=>"Set marked groups to this value of $text", -command => sub{&set_params('marked', @keys)}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], (($is_mee) ? () : ( "-", ["command"=>"Set this value of $text to the standard", -command => sub{&set_params('this', @keys)}, -state=>((scalar keys %groups > 2) and (not $groups{$current}->{frozen})) ? 'normal' : 'disabled', ], (($def_ok) ? ("-", ["command"=>"Make this value of $text the session default", -command => sub{session_defaults(@keys)}], "-", ["command"=>"Set $text to its default for this group", -state => $groups{$current}->{frozen} ? 'disabled' : 'normal', -command => sub{&set_params('def', @keys)}, ], ) : ()), ## additional items in the context menu ((exists $extra{$text}) ? ("-", [ command => "---- $text options ----", -foreground =>'grey20', -activeforeground =>'grey20', -background =>$config{colors}{background}, -activebackground =>$config{colors}{background}, -font =>$config{fonts}{smbold},], @{ $extra{$text} }) : ()), )), ]); $menu ->Popup(-popover=>'cursor', -popanchor=>'w'); }); }; }; ## this is bound to a keyboard shortcut, so I cannot rely on the ## checkbutton just above to maintain the state correctly sub tie_untie_e0 { my $state = $groups{$current}->{bkg_tie_e0}; $state = ($state+1) % 2; $groups{$current}->make(bkg_tie_e0 => $state, bkg_former_e0 => ($state) ? $groups{$current}->{bkg_e0} : 0); $menus{bkg_tie_e0} = $state; my $message = ($menus{bkg_tie_e0}) ? "Energy and k values tied to e0." : "Energy and k values untied from e0."; Echo($message); }; sub group_click { my ($t, $which) = @_; my @in = (-background => $config{colors}{activebackground}, -cursor => $mouse_over_cursor, ); my @out = (-background => $config{colors}{background}); $t -> bind('<Any-Enter>'=>sub{$t -> configure(@in ); }); $t -> bind('<Any-Leave>'=>sub{$t -> configure(@out); }); my ($str, $desc) = ("", ""); SWITCH: { ($which eq 'project') and do { $str = 'The name of the current project file. Click the "modified" button to save this project.'; $desc = 'PROJECT'; last SWITCH; }; ($which eq 'current') and do { $str = "These parameters set aspects of the central atom."; $desc = 'BACKGROUND'; last SWITCH; }; ($which eq 'bkg') and do { $str = "These parameters determine how the normalization and background spline are found."; $desc = 'BACKGROUND'; last SWITCH; }; ($which eq 'fft') and do { $str = "These parameters determine how the forward Fourier transform is performed."; $desc = "FORWARD TRANSFORM"; last SWITCH; }; ($which eq 'bft') and do { $str = "These parameters determine how the backward Fourier transform is performed."; $desc = "BACKWARD TRANSFORM"; last SWITCH; }; ($which eq 'plot') and do { $str = "These parameters set certain plotting features specific to this group."; $desc = "PLOTTING"; last SWITCH; }; }; $t -> bind('<1>' => sub{Echo($str)}); $t -> bind('<3>' => sub{my $t = shift; return 0 if ($which eq 'current'); return 0 unless ($current); return 0 unless (scalar keys %groups > 1); my $is_frozen = $groups{$current}->{frozen}; ##my $blue = ($is_frozen) ? $config{colors}{frozen} : $config{colors}{activehighlightcolor}; ##my $cyan = ($is_frozen) ? $config{colors}{frozenrequiresupdate} : $config{colors}{requiresupdate}; my $blue = $config{colors}{activehighlightcolor}; my $cyan = $config{colors}{requiresupdate}; my $is_active = (($t->cget('-foreground') eq $blue) or ($t->cget('-foreground') eq $cyan)); return 0 unless $is_active; my @keys = grep {/^$which/ and not /eshift/} (keys %widget); ##print join(" ", @keys), $/; my $menu; if ($which eq 'project') { $menu=$t->Menu(-tearoff=>0, -menuitems=>[['command'=>"Set all groups' values to the current", -command=>sub{ Echo('No data!'), return unless ($current); Echo("Parameters for all groups reset to \`$current\'"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next if ($x eq $current); next if ($groups{$x}->{frozen}); $groups{$x}->set_to_another($groups{$current}); set_properties(1, $x, 0); }; set_properties(1, $orig, 0); Echo(@done);}], ['command'=>"Set all marked groups' values to the current", -command=>sub{ Echo('No data!'), return unless ($current); Echo("Parameters for all marked groups reset to \`$current\'"); my $orig = $current; foreach my $x (keys %marked) { next if ($x eq 'Default Parameters'); next if ($x eq $current); next if ($groups{$x}->{frozen}); next unless ($marked{$x}); $groups{$x}->set_to_another($groups{$current}); set_properties(1, $x, 0); }; set_properties(1, $orig, 0); Echo(@done);}], ['command'=>"Set current groups' values to their defaults", -state => $is_frozen ? 'disabled' : 'normal', -command=>sub{ Echo('No data!'), return unless ($current); my @keys = grep {/^(bft|bkg|fft)/} (keys %widget); set_params('def', @keys); set_properties(1, $current, 0); Echo("Reset all values for this group to their defaults");}], ]); } else { $menu=$t->Menu(-tearoff=>0, -menuitems=>[["command"=>"Set all groups to these $desc parameters", -command => sub{&set_params('all', @keys)}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], ["command"=>"Set marked groups to these $desc parameters", -command => sub{&set_params('marked', @keys)}, -state=>(scalar keys %groups > 2) ? 'normal' : 'disabled', ], "-", ["command"=>"Set these $desc parameters to the standard", -command => sub{&set_params('this', @keys)}, -state=>((scalar keys %groups > 2) and (not $is_frozen)) ? 'normal' : 'disabled', ], "-", ["command"=>"Set these $desc parameters to their defaults", -state => $is_frozen ? 'disabled' : 'normal', -command => sub{&set_params('def', @keys)}], ["command"=>"Make these $desc parameters the session defaults", -command => sub{session_defaults(@keys)}], (($which eq 'bkg') ? ("-", ["command"=>"Document section: background removal", -command =>sub{pod_display("bkg::index.pod")}]) : ()), ]); }; $menu ->Popup(-popover=>'cursor', -popanchor=>'w'); }); }; ## This is the function invoked by the right mouse click of a ## parameter label. It is used to set individual parameters in or ## from other groups. ## all: set this parameter in all groups to the current ## group's value ## marked: set this parameter in all marked groups ## this: set this parameter in this group to the value in the ## marked group (requires that one and only one group be marked) sub set_params { my $how = shift; my @keys = @_; ($keys[0] = 'bkg_z') if ($keys[0] eq 'z'); ($keys[0] = 'fft_edge') if ($keys[0] eq 'edge'); my ($e0response, $eshiftresponse) = ("",""); my $save = $groups{$current}->{bkg_tie_e0}; # temporarily turn off tie_e0 $groups{$current}->make(bkg_tie_e0=>0); SP: { ($how eq 'this') and do { my ($n, $which) = (0, ''); foreach my $g (keys %marked) { ($marked{$g}) and ($which = $g) and ++$n; }; if ($n != 1) { $groups{$current}->make(bkg_tie_e0=>$save); Error('A standard is defined by marking one and only one group.'); return; }; foreach my $k (@keys) { my $val = $groups{$which}->{$k}; ## take care not to make a group it's own bkg standard ($k eq 'bkg_stan') and ($val eq $current) and next; ($k eq 'bkg_alg') or $groups{$current} -> make($k => $val); ($k = 'bkg_nnorm') if ($k =~ m{bkg_nnorm}); if ($k eq 'bkg_alg') { $val = $groups{$which}->{bkg_cl}; $groups{$current} -> make(bkg_cl=>$val); $val and $groups{$current} -> make(bkg_z=>$groups{$which}->{bkg_z}); $menus{bkg_alg} = ($val) ? 'CLnorm' : 'Autobk'; if ($val) { $menus{bkg_z} = $groups{$which}->{bkg_z}; #$widget{bkg_z} -> configure(-state=>'normal'); $widget{bkg_rbkg} -> configure(-state=>'disabled'); foreach my $s (qw(bkg_spl1 bkg_spl2 bkg_spl1e bkg_spl2e)) { $widget{$s} -> configure(-state=>'disabled'); $grab{$s} -> configure(-state=>'disabled'); }; } else { #$widget{bkg_z} -> configure(-state=>'disabled'); $widget{bkg_rbkg} -> configure(-state=>'normal'); foreach my $s (qw(bkg_spl1 bkg_spl2 bkg_spl1e bkg_spl2e)) { $widget{$s} -> configure(-state=>'normal'); $grab{$s} -> configure(-state=>'normal'); }; }; } elsif ($widget{$k} =~ /Entry/) { $widget{$k} -> configure(-validate=>'none'); $widget{$k} -> delete(qw/0 end/); $widget{$k} -> insert(0, $groups{$current}->{$k}); $widget{$k} -> configure(-validate=>'key'); set_variable($k, $val, 1); } elsif ($widget{$k} =~ /Optionmenu/) { $menus{$k} = $groups{$current}->{$k}; ($k eq 'bkg_alg') and ($val eq 'CLnorm') and $menus{bkg_z} = $groups{$current}->{bkg_z}; } elsif ($k eq 'bkg_flatten') { $groups{$current} -> make(bkg_flatten=>$groups{$which}->{bkg_flatten}); if ($groups{$current} -> {bkg_flatten}) { $widget{bkg_flatten}->select; } else { $widget{bkg_flatten}->deselect; }; }; # flag for updates ($k =~ /bkg/) and $groups{$current}->make(update_bkg=>1); ($k =~ /fft/) and $groups{$current}->make(update_fft=>1); ($k =~ /bft/) and $groups{$current}->make(update_bft=>1); }; Echo("Set variable(s) to the standard."); }; ## end of "this" block ($how eq 'def') and do { foreach my $k (@keys) { ($k = 'bkg_nnorm') if ($k =~ m{bkg_nnorm}); if ($k eq 'importance') { $groups{$current}->make(importance=>1); set_properties(0,$current,0); $groups{$current}->make(bkg_tie_e0=>$save); return; }; next if (($k =~ /^plot/) or ($k =~ /^(edge|z)$/) or ($k =~ /^bkg_(alg|e0|eshift|fixstep|stan|step)/)); my ($s,$key) = split(/_/, $k); my $val = $config{$s}{$key}; #print join("|", $k, $s, $key, $val), $/; $groups{$current}->make($k=>$val); ($k =~ /bkg/) and $groups{$current}->make(update_bkg=>1); ($k =~ /fft/) and $groups{$current}->make(update_fft=>1); ($k =~ /bft/) and $groups{$current}->make(update_bft=>1); ## range parameters require special attention if ($k =~ /(bkg_(nor[12]|pre[12]|spl([12]|1e|2e))|fft_km(ax|in))/) { my ($pre1, $pre2, $nor1, $nor2, $spl1, $spl2, $kmin, $kmax) = set_range_params($current); ($kmax = 12) if ($kmax <= 0); SWITCH: { $groups{$current}->make(bkg_pre1 =>$pre1), last SWITCH if ($k eq 'bkg_pre1'); $groups{$current}->make(bkg_pre2 =>$pre2), last SWITCH if ($k eq 'bkg_pre2'); $groups{$current}->make(bkg_nor1 =>$nor1), last SWITCH if ($k eq 'bkg_nor1'); $groups{$current}->make(bkg_nor2 =>$nor2), last SWITCH if ($k eq 'bkg_nor2'); $groups{$current}->make(bkg_spl1 =>$spl1, bkg_spl1e=>$groups{$current}->k2e($spl1)), last SWITCH if ($k eq 'bkg_spl1'); $groups{$current}->make(bkg_spl2 =>$spl2, bkg_spl2e=>$groups{$current}->k2e($spl2)), last SWITCH if ($k eq 'bkg_spl2'); $groups{$current}->make(fft_kmin =>$kmin), last SWITCH if ($k eq 'fft_kmin'); $groups{$current}->make(fft_kmax =>$kmax), last SWITCH if ($k eq 'fft_kmax'); $groups{$current}->make(bkg_spl1 =>$spl1, bkg_spl1e=>$groups{$current}->k2e($spl1)), last SWITCH if ($k eq 'bkg_spl1e'); $groups{$current}->make(bkg_spl2 =>$spl2, bkg_spl2e=>$groups{$current}->k2e($spl2)), last SWITCH if ($k eq 'bkg_spl2e'); $groups{$current}->make(bkg_flatten =>$config{bkg}{flatten}), last SWITCH if ($k eq 'bkg_flatten'); }; $groups{$current} -> kmax_suggest(\%plot_features) if ($groups{$current}->{fft_kmax} == 999); }; }; set_properties(0,$current,0); Echo("Set default variable value(s)."); }; ## end of "def" block (($how eq 'all') or ($how eq 'marked')) and do { my ($inc_e0, $inc_eshift) = ("", ""); if ($config{general}{query_constrain}) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You are about to constrain parameters across $how groups. Are you sure you want to do this?", -title => 'Athena: Constrain parameters...?', -buttons => [qw/Yes No/], -default_button => 'Yes'); my $response = $dialog->Show(); return if ($response eq 'No'); $e0response = $eshiftresponse = 'Yes'; } else { $inc_e0 = grep(/bkg_e0/, @keys); $inc_eshift = grep(/bkg_eshift/, @keys); if ($inc_e0 and $inc_eshift) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You are about to constrain both E0 and the E0 shift for $how groups. Constraining E0 shifts can be a bad idea if there are groups of different edges and E0 shifts are typically set in the alignment dialog. Should Athena constrain the E0 values?", -title => 'Athena: Constrain e0 and the e0 shift...?', -buttons => [qw/Yes No/], -default_button => 'Yes'); $e0response = $dialog->Show(); $eshiftresponse = $e0response; }; }; foreach my $g (keys %marked) { next if ($g eq $current); next if (($how eq 'marked') and not $marked{$g}); my $was = $groups{$g}->{bkg_tie_e0}; # temporarily turn off tie_e0 $groups{$g}->make(bkg_tie_e0=>0); K: foreach my $k (@keys) { ($k = 'bkg_nnorm') if ($k =~ m{bkg_nnorm}); if (($k eq 'bkg_e0') and not $inc_eshift) { next K if ($e0response eq 'No'); unless ($e0response eq 'Yes') { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You are about to constrain E0 for $how groups. This is handy if these groups are all of the same edge, but is a poor idea for groups of different edges. Should Athena constrain the E0 values?", -title => 'Athena: Constrain e0...?', -buttons => [qw/Yes No/], -default_button => 'Yes'); $e0response = $dialog->Show(); next K if ($e0response eq 'No'); }; } elsif (($k eq 'bkg_eshift') and not $inc_e0) { next K if ($eshiftresponse eq 'No'); unless ($eshiftresponse eq 'Yes') { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You are about to constrain the E0 shift for $how groups. Setting E0 shifts is normally done via the alignment dialog. Should Athena constrain the E0 shift values?", -title => 'Athena: Constrain the e0 shift...?', -buttons => [qw/Yes No/], -default_button => 'Yes'); $eshiftresponse = $dialog->Show(); next K if ($eshiftresponse eq 'No'); }; }; my $val = $groups{$current}->{$k}; ## take care not to make a group it's own bkg standard ($k eq 'bkg_stan') and ($val eq $g) and next; if ($k eq 'bkg_alg') { $val = $groups{$current}->{bkg_cl}; $groups{$g} -> make(bkg_cl=>$val); $val and $groups{$g} -> make(bkg_z=>$groups{$current}->{bkg_z}); } elsif ($k eq 'bkg_stan') { $groups{$g} -> make(bkg_stan => $val, #bkg_stan_lab => $groups, ); } else { $groups{$g} -> make($k => $val); SWITCH: { $groups{$g} -> make(bkg_spl1e => $groups{$g}->k2e($val)), last SWITCH if ($k eq 'bkg_spl1'); $groups{$g} -> make(bkg_spl2e => $groups{$g}->k2e($val)), last SWITCH if ($k eq 'bkg_spl2'); $groups{$g} -> make(bkg_spl1 => $groups{$g}->e2k($val)), last SWITCH if ($k eq 'bkg_spl1e'); $groups{$g} -> make(bkg_spl2 => $groups{$g}->e2k($val)), last SWITCH if ($k eq 'bkg_spl2e'); }; }; # flag for updates ($k =~ /bkg/) and $groups{$g}->make(update_bkg=>1); ($k =~ /fft/) and $groups{$g}->make(update_fft=>1); ($k =~ /bft/) and $groups{$g}->make(update_bft=>1); }; $groups{$g}->make(bkg_tie_e0=>$was); }; Echo("Set variable(s) for all groups") if ($how eq 'all'); Echo("Set variable(s) for all marked groups") if ($how eq 'marked'); }; # end of "all" and "marked" (($how eq 'def_all') or ($how eq 'def_marked')) and do { Echo("Set this parameter to its default for all or marked groups...."); }; $groups{$current}->make(bkg_tie_e0=>$save); }; project_state(0); }; sub session_defaults { Echo("No data!"), return unless $current; foreach my $key (@_) { $groups{$current} -> SetDefault($key => $groups{$current}->{$key}); }; }; sub clear_session_defaults { ## set default analysis parameter values $setup -> SetDefault(bkg_e0 => $config{bkg}{e0}, bkg_kw => $config{bkg}{kw}, bkg_rbkg => $config{bkg}{rbkg}, bkg_pre1 => $config{bkg}{pre1}, bkg_pre2 => $config{bkg}{pre2}, bkg_nor1 => $config{bkg}{nor1}, bkg_nor2 => $config{bkg}{nor2}, bkg_nnorm => $config{bkg}{nnorm}, bkg_spl1 => $config{bkg}{spl1}, bkg_spl2 => $config{bkg}{spl2}, bkg_nclamp => $config{bkg}{nclamp}, bkg_clamp1 => $config{bkg}{clamp1}, bkg_clamp2 => $config{bkg}{clamp2}, bkg_flatten => $config{bkg}{flatten}, #fft_kw => $config{fft}{kw}, fft_dk => $config{fft}{dk}, fft_win => $config{fft}{win}, fft_kmin => $config{fft}{kmin}, fft_kmax => $config{fft}{kmax}, fft_pc => $config{fft}{pc}, bft_dr => $config{bft}{dr}, bft_win => $config{bft}{win}, bft_rmin => $config{bft}{rmin}, bft_rmax => $config{bft}{rmax}, ); }; ## This is the callback used to validate entry boxes. Mostly it makes ## sure that the entry is a number. For the spline ranges, it ## recomputes the values in E or k as appropriate. It also worries ## about relative and absolute energy values. sub set_variable { ##print join(" | ", @_, $/); my ($k, $entry, $prop) = (shift, shift, shift); ## attempt to change background color on focus. validate does not ## seem to work as advertised. #(defined($prop)) or $widget{$k} -> configure(-background=>'pink'); return 0 if (($groups{$current}->{frozen}) and ($k !~ /^(ind|pf|po|sta|plot_yoffset)/)); ($entry =~ m{\A\s*\z}) and ($entry = 0); # error checking ... ($entry =~ m{\A\s*-\z}) and return 1; # error checking ... ($entry =~ m{\A\s*-?(\d+\.?\d*|\.\d+)\s*\z}) or return 0; (($k =~ m{([bf]ft|spl[12]|rbkg)}) and ($entry < 0)) and return 0; (($k =~ m{\Atft_(?:d[kr]|[kr]m(?:ax|in)|npts|r[123])}) and ($entry < 0)) and return 0; (($k =~ m{lcf_noise}) and ($entry < 0)) and return 0; ## editing bkg_e0 and parameters are tied to the background ## need to keep track of previous reasonable value -- consider ## an edge energy of 11111. Changing that to 11110 involves the ## sequence 11111 -> 1111 -> 11110. For the middle step, all the ## other values will change by 10000 volts! To avoid that, the ## former_e0 parameter is maintained and used to compute the shift ## of all the other parameters if (($k eq "bkg_e0") and ($groups{$current}->{bkg_tie_e0})) { my $save = $groups{$current}->{bkg_e0}; my $delta = $entry - $groups{$current}->{bkg_former_e0}; my $shift = sprintf("%.4f", (abs($delta) > 100) ? 0 : $delta); ##print join("\t", $entry, $groups{$current}->{bkg_e0}, $groups{$current}->{bkg_former_e0}, $delta, $shift), $/; $groups{$current}->make(bkg_former_e0 => (abs($delta) > 100) ? $groups{$current}->{bkg_former_e0} : $entry); foreach my $which (qw(pre1 pre2 nor1 nor2 spl1e spl2e)) { my $value = $groups{$current}->{"bkg_$which"}-$shift; ($value = 0) if (($value < 0) and ($which =~ m{spl})); $groups{$current} -> make("bkg_$which" => $value); $widget{"bkg_$which"} -> configure(-validate=>'none'); $widget{"bkg_$which"} -> delete(qw/0 end/); $widget{"bkg_$which"} -> insert(0, $groups{$current}->{"bkg_$which"}); $widget{"bkg_$which"} -> configure(-validate=>'key'); }; ## now fix up all the k-valued parameters $groups{$current}->make(bkg_spl1=>$groups{$current}->e2k($groups{$current}->{bkg_spl1e}), bkg_spl2=>$groups{$current}->e2k($groups{$current}->{bkg_spl2e}), ); foreach my $which (qw(fft_kmin fft_kmax)) { my $e = $groups{$current}->k2e($groups{$current}->{$which})-$shift; my $k = $groups{$current}->e2k($e); $groups{$current}->make($which=>$k); }; foreach my $which (qw(bkg_spl1 bkg_spl2 fft_kmin fft_kmax)) { $widget{$which} -> configure(-validate=>'none'); $widget{$which} -> delete(qw/0 end/); $widget{$which} -> insert(0, $groups{$current}->{$which}); $widget{$which} -> configure(-validate=>'key'); }; }; ## spline boundaries if ($k =~ /bkg_spl/) { my $x; if ($k eq 'bkg_spl1') { my $e = $groups{$current}->k2e($entry); $groups{$current}->make(bkg_spl1e=>$e); $x = 'bkg_spl1e'; } elsif ($k eq 'bkg_spl2') { my $e = $groups{$current}->k2e($entry); $groups{$current}->make(bkg_spl2e=>$e); $x = 'bkg_spl2e'; } elsif ($k eq 'bkg_spl1e') { my $k = $groups{$current}->e2k($entry); $groups{$current}->make(bkg_spl1=>$k); $x = 'bkg_spl1'; } elsif ($k eq 'bkg_spl2e') { my $k = $groups{$current}->e2k($entry); $groups{$current}->make(bkg_spl2=>$k); $x = 'bkg_spl2'; }; $widget{$x} -> configure(-validate=>'none'); $widget{$x} -> delete(qw/0 end/); $widget{$x} -> insert(0, $groups{$current}->{$x}); $widget{$x} -> configure(-validate=>'key'); }; # handle limits of deglitching margins if ($k =~ /^deg/) { my ($abs_pre1, $abs_pre2, $abs_nor1, $abs_nor2) = ($groups{$current}->{bkg_e0} + $groups{$current}->{bkg_pre1}, $groups{$current}->{bkg_e0} + $groups{$current}->{bkg_pre2}, $groups{$current}->{bkg_e0} + $groups{$current}->{bkg_nor1}, $groups{$current}->{bkg_e0} + $groups{$current}->{bkg_nor2}); my $x; if ($k eq 'deg_emin') { if (($entry > $groups{$current}->{deg_emax}) and ($entry < $groups{$current}->{bkg_e0}) and ($groups{$current}->{deg_emax} < $groups{$current}->{bkg_e0})) { return 0 } elsif (($entry < $groups{$current}->{bkg_e0}) and ($groups{$current}->{deg_emax} > $abs_pre2)) { $groups{$current}->make(deg_emax=>$abs_pre2); $x = 'deg_emax'; } elsif (($entry > $groups{$current}->{bkg_e0}) and ($groups{$current}->{deg_emax} < $entry)) { $groups{$current}->make(deg_emax=>$abs_nor2); $x = 'deg_emax'; }; } elsif ($k eq 'deg_emax'){ if (($entry < $groups{$current}->{deg_emin}) and ($entry > $groups{$current}->{bkg_e0}) and ($groups{$current}->{deg_emin} > $groups{$current}->{bkg_e0})) { return 0 } elsif (($entry < $groups{$current}->{bkg_e0}) and ($groups{$current}->{deg_emin} > $entry)) { $groups{$current}->make(deg_emin=>$abs_pre1); $x = 'deg_emin'; } elsif (($entry > $groups{$current}->{bkg_e0}) and ($groups{$current}->{deg_emin} < $abs_nor1)) { $groups{$current}->make(deg_emin=>$abs_nor1); $x = 'deg_emin'; }; }; if ($x) { my $v = $groups{$current}->{$x}; $widget{$x} -> configure(-validate=>'none'); $widget{$x} -> delete(qw/0 end/); $widget{$x} -> insert(0, $v); $widget{$x} -> configure(-validate=>'key'); }; }; ## linear combination fit parameters if ($k =~ /^lcf_fitm(ax|in)/) { $groups{$current}->make($k=>$entry); $widget{$k} -> configure(-validate=>'none'); $widget{$k} -> delete(qw/0 end/); $widget{$k} -> insert(0, $groups{$current}->{$k}); $widget{$k} -> configure(-validate=>'key'); return 1; }; $groups{$current}->make($k=>$entry), return 1 if ($k =~ m{^mee}); ## return if this is not a front-page variable return 1 if ($k =~ /\A(?:al|lcf|tft)/); project_state(0), return 1 if ($k =~ /\A(?:conv|ind|pf|po|sa|sta)/); return 1 if ($k =~ /\A(?:enc|rebin)/); ## set this variable $groups{$current}->make($k=>$entry); if ($k eq 'bkg_e0') { my $k = $groups{$current}->{bkg_spl1}; $groups{$current} -> make(bkg_spl1e=>$groups{$current}->k2e($k)); $k = $groups{$current}->{bkg_spl2}; $groups{$current} -> make(bkg_spl2e=>$groups{$current}->k2e($k)); foreach my $x (qw/bkg_spl1e bkg_spl2e/) { $widget{$x} -> configure(-validate=>'none'); $widget{$x} -> delete(qw/0 end/); $widget{$x} -> insert(0, $groups{$current}->{$x}); $widget{$x} -> configure(-validate=>'key'); }; }; ## tie together data and reference if ($k eq 'bkg_eshift') { if ($groups{$current}->{reference} and exists($groups{$groups{$current}->{reference}})) { $groups{$groups{$current}->{reference}} -> make(bkg_eshift=>$entry); }; }; SWITCH: { # flag what chores need updating $groups{$current}->make(update_bkg=>1), last SWITCH if ($k =~ /bkg/); $groups{$current}->make(update_fft=>1), last SWITCH if ($k =~ /fft/); $groups{$current}->make(update_bft=>1), last SWITCH if ($k =~ /bft/); }; project_state(0); return 1; }; sub check_z { my $this = shift; return 1 if ($this =~ /$Ifeffit::Files::elem_regex$/i); my $dialog = $top -> Dialog(-bitmap => 'error', -text => "$menus{bkg_z} is not an element symbol", -title => 'Athena: Invalid element symbol', -buttons => ['OK'], -default_button => 'OK', -popover => 'cursor'); $dialog->raise; my $response = $dialog->Show(); $widget{z} -> focus; return 0; }; sub identify_reference { my $message = "This group does not have a reference channel."; if (exists($groups{$groups{$current}->{reference}})) { my $this = $groups{$current}->{label}; my $ref = $groups{$groups{$current}->{reference}}->{label}; $message = "The reference for \"$this\" is \"$ref\"."; }; Echo($message); }; sub explain_eshift { my $text = <<EOH The energy shift is applied to the energy axis of the input data before any other data processing happens. Thus the value for E0 is chosen on the data's energy axis AFTER the energy shift is applied. Other energy values, such as the pre- and post-edge line parameters and the plotting range take relative energy values. Their values are relative to E0, thus computed AFTER the energy shift is applied. Data processing operations such as merging and calculation of difference spectra are also performed AFTER the energy shift is applied. The energy shift can be changed by hand, but is normally set using the data alignment dialog. EOH ; $text =~ s{\n}{ }g; $text =~ s/ /\n\n/g; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $text, -title => 'Athena: Understanding the energy shift', -buttons => ['OK'], -default_button => 'OK', #-popover => 'cursor', ); $dialog->raise; my $response = $dialog->Show(); return 0; }; ## END OF DRAW PROPERTIES SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/report.pl�������������������������������������������������������������0000644�0001750�0001750�00000037773�10650504225�017201� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## report generation. sub report_csv { my $how = $_[0]; if ($how eq 'marked') { my $m = 0; map {$m += $_} values %marked; Error("Report aborted. There are no marked groups."), return 1 unless ($m); }; my $types = [['Comma separated value files', '.csv'], ['All Files', '*'],]; my $path = $current_data_dir || Cwd::cwd; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"athena.csv", -title => "Athena: Write report"); return unless $file; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file, 0); Echo("Generating CSV report to \"$file\" ..."); open CSV, ">".$file or do { Error("You cannot write to \"$file\"."); return }; print CSV "# Athena CSV report -- Athena version $VERSION\n"; print CSV $groups{$current} -> project_header; print CSV ",,,Background Removal Parameters,,,,,,,,,,,,,,,,,Forward Fourier transform parameters,,,,,,,,Backward Fourier transform parameters,,,,Plotting parameters,\n"; do { no warnings; # avoid warning about commas after File Clamp2 r-range print CSV join(',', qw(Group File, E0 Rbkg Standard Algorithm Element k-weight), 'E0 shift', 'Edge Step', 'Fixed Step', 'Functional normalization', 'Pre-edge range', 'Normalization range', 'Spline range', 'Nknots', qw(Clamp1 Clamp2, arb-k-weight dk window k-range), 'Do PC', 'PC element', 'PC edge,', qw(dr window r-range,), 'Scaling factor', 'y-offset'), "\n\n"; }; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); (my $str = $groups{$k}->{label}) =~ s/,/ /g; print CSV $str; ($str = $groups{$k}->{file}) =~ s/,/ /g; print CSV ",", $str,","; foreach my $p (qw(bkg_e0 bkg_rbkg bkg_stan)){ print CSV ",", $groups{$k}->{$p}; }; printf CSV ($groups{$k}->{bkg_cl}) ? ",Cromer-Liberman" : ",Autobk"; foreach my $p (qw(bkg_z bkg_kw bkg_eshift bkg_step)) { print CSV ",", $groups{$k}->{$p}; }; printf CSV ($groups{$k}->{bkg_fixstep}) ? ",yes" : ",no"; printf CSV ($groups{$k}->{bkg_fnorm}) ? ",yes" : ",no"; printf CSV ",[%s : %s]", $groups{$k}->{bkg_pre1}, $groups{$k}->{bkg_pre2}; printf CSV ",[%s : %s]", $groups{$k}->{bkg_nor1}, $groups{$k}->{bkg_nor2}; printf CSV ",[%s : %s]", $groups{$k}->{bkg_spl1}, $groups{$k}->{bkg_spl2}; my $deltak = $groups{$current}->{bkg_spl2} - $groups{$current}->{bkg_spl1}; print CSV ",",int( 2 * $deltak * $groups{$k}->{bkg_rbkg} / PI ) + 1; foreach my $p (qw(bkg_clamp1 bkg_clamp2)) { print CSV ",", $groups{$k}->{$p}; }; print CSV ","; ## begin fft params foreach my $p (qw(fft_arbkw fft_dk fft_win)) { print CSV ",", $groups{$k}->{$p}; }; printf CSV ",[%s - %s]", $groups{$k}->{fft_kmin}, $groups{$k}->{fft_kmax}; print CSV ", ", ($groups{$k}->{fft_pc} eq 'on') ? 'yes' : 'no'; foreach my $p (qw(bkg_z fft_edge)) { print CSV ",", $groups{$k}->{$p}; }; print CSV ","; ## begin bft params foreach my $p (qw(bft_dr bft_win)) { print CSV ",", $groups{$k}->{$p}; }; printf CSV ",[%s-%s]", $groups{$k}->{bft_rmin}, $groups{$k}->{bft_rmax}; print CSV ","; ## begin plot params foreach my $p (qw(plot_scale plot_yoffset)) { print CSV ",", $groups{$k}->{$p}; }; print CSV "\n"; }; close CSV; Echo("Generating CSV report to \"$file\" ... done!"); }; sub report_excel { my $how = $_[0]; if ($how eq 'marked') { my $m = 0; map {$m += $_} values %marked; Error("Report aborted. There are no marked groups."), return 1 unless ($m); }; my $types = [['Excel files', '.xls'], ['All Files', '*'],]; my $path = $current_data_dir || Cwd::cwd; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"athena.xls", -title => "Athena: Write report"); return unless $file; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file, 0); Echo("Generating Excel report to \"$file\" ..."); ## new workbook with one sheet my $workbook = Spreadsheet::WriteExcel -> new($file) or do { Error("You cannot write a spreadsheet to \"$file\"."); return; }; $workbook -> set_codepage(2) if (lc($^O) eq 'darwin'); my $worksheet = $workbook -> addworksheet('Athena parameters'); ## several formats for different kinds of cells my $topheader = $workbook->addformat(bold=>1, color=>'black', bg_color=>'gray', align=>'left'); my $header = $workbook->addformat(bold=>1, bg_color=>'grey', align=>'center'); my $number = $workbook->addformat(align=>'center', num_format=>'0.000'); #$number -> set_num_format('0.000'); my $integer = $workbook->addformat(align=>'center'); my $string = $workbook->addformat(align=>'center'); my $fname = $workbook->addformat(italic=>1); my $sep = $workbook->addformat(align=>'center'); #$sep -> set_bg_color(22); my $col = 0; my $row = 1; my $comment = "# Athena Excel report -- Athena version $VERSION\n"; $comment .= $groups{$current} -> project_header; chomp $comment; $comment .= " (Spreadsheet::WriteExcel version $Spreadsheet::WriteExcel::VERSION)"; $comment =~ s/\# //g; foreach (split(/\n/, $comment)) { $worksheet -> merge_range($row, 0, $row, 33, $_, $topheader); $row++; }; $row++; ## set up the top-most header line $worksheet -> write_blank($row, 0); $worksheet -> write_blank($row, 1); $worksheet -> merge_range($row, 3,$row,18, 'Background removal parameters', $topheader); $worksheet -> merge_range($row,20,$row,26, 'Forward transform parameters', $topheader); $worksheet -> merge_range($row,28,$row,30, 'Backward transform parameters', $topheader); $worksheet -> merge_range($row,32,$row,33, 'Plotting parameters', $topheader); $row++; ## write the column headers foreach (qw(Group File)) { $worksheet -> write($row, $col++, $_, $header); }; $worksheet -> write_blank($row-1, $col); $worksheet -> write_blank($row, $col++); ## background parameters foreach (qw(E0 Rbkg Standard Algorithm Element k-weight), 'E0 shift', 'Edge Step', 'Fixed Step', 'Functional norm.', 'Pre-edge range', 'Normalization range', 'Spline range', 'Nknots', qw(Clamp1 Clamp2)) { $worksheet -> write($row, $col++, $_, $header); }; $worksheet -> write_blank($row-1, $col); # lines like this fill gaps $worksheet -> write_blank($row, $col++); ## fft parameters foreach ('arbitrary k-weight', qw(dk window k-range), 'Do PC', 'PC element', 'PC edge') { $worksheet -> write($row, $col++, $_, $header); }; $worksheet -> write_blank($row-1, $col); $worksheet -> write_blank($row, $col++); ## bft parameters foreach (qw(dR window R-range)) { $worksheet -> write($row, $col++, $_, $header); }; $worksheet -> write_blank($row-1, $col); $worksheet -> write_blank($row, $col++); ## plot parameters foreach ('Scaling factor', 'y-offset') { $worksheet -> write($row, $col++, $_, $header); }; $row++; ## set all the column widths to sensible values (very fiddly!) $worksheet->set_column(0, 0, 15); # group $worksheet->set_column(1, 1, 10); # file $worksheet->set_column(2, 2, 2); # spacer foreach (3 .. 12) { $worksheet->set_column($_, $_, 12) }; # bkg params foreach (13 .. 15) { $worksheet->set_column($_, $_, 20) }; # ranges $worksheet->set_column(16, 16, 7); # nknots foreach (17 .. 18) { $worksheet->set_column($_, $_, 12) }; # clamps $worksheet->set_column(19, 19, 2); # spacer foreach (21 .. 21) { $worksheet->set_column($_, $_, 12) }; # fft params $worksheet->set_column(22, 22, 16); # k window foreach (23 .. 25) { $worksheet->set_column($_, $_, 12) }; # k-range $worksheet->set_column(27, 27, 2); # spacer $worksheet->set_column(28, 28, 12); # dr $worksheet->set_column(29, 29, 16); # r-window $worksheet->set_column(30, 30, 12); # r-range $worksheet->set_column(31, 31, 2); # spacer foreach (32 .. 33) { $worksheet->set_column($_, $_, 18) }; # plotting params ## write out the parameters for each (marked) group, taking care to ## set formats appropriately foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); $col = 0; $worksheet -> write($row, $col++, $groups{$k}->{label}, $string); $worksheet -> write($row, $col++, $groups{$k}->{file}, $fname); $worksheet -> write_blank($row, $col++, $sep); $worksheet -> write($row, $col++, $groups{$k}->{bkg_e0}, $number); $worksheet -> write($row, $col++, $groups{$k}->{bkg_rbkg}, $number); $worksheet -> write($row, $col++, $groups{$k}->{bkg_stan}, $number); $worksheet -> write($row, $col++, ($groups{$k}->{bkg_cl}) ? "Cromer-Liberman" : "Autobk", $string); $worksheet -> write($row, $col++, $groups{$k}->{bkg_z}, $string); $worksheet -> write($row, $col++, $groups{$k}->{bkg_kw}, $integer); $worksheet -> write($row, $col++, $groups{$k}->{bkg_eshift}, $number); $worksheet -> write($row, $col++, $groups{$k}->{bkg_step}, $number); $worksheet -> write($row, $col++, ($groups{$k}->{bkg_fixstep}) ? "yes" : "no", $string); $worksheet -> write($row, $col++, ($groups{$k}->{bkg_fnorm}) ? "yes" : "no", $string); $worksheet -> write($row, $col++, sprintf("[%.3f : %.3f]", $groups{$k}->{bkg_pre1}, $groups{$k}->{bkg_pre2}), $string); $worksheet -> write($row, $col++, sprintf("[%.3f : %.3f]", $groups{$k}->{bkg_nor1}, $groups{$k}->{bkg_nor2}), $string); $worksheet -> write($row, $col++, sprintf("[%.3f : %.3f]", $groups{$k}->{bkg_spl1}, $groups{$k}->{bkg_spl2}), $string); my $deltak = $groups{$current}->{bkg_spl2} - $groups{$current}->{bkg_spl1}; $worksheet -> write($row, $col++, int( 2 * $deltak * $groups{$current}->{bkg_rbkg} / PI ) + 1, $integer); $worksheet -> write($row, $col++, $groups{$k}->{bkg_clamp1}, $string); $worksheet -> write($row, $col++, $groups{$k}->{bkg_clamp2}, $string); $worksheet -> write_blank($row, $col++, $sep); $worksheet -> write($row, $col++, $groups{$k}->{fft_arbkw}, $integer); $worksheet -> write($row, $col++, $groups{$k}->{fft_dk}, $integer); $worksheet -> write($row, $col++, $groups{$k}->{fft_win}, $string); $worksheet -> write($row, $col++, sprintf("[%s : %s]", $groups{$k}->{fft_kmin}, $groups{$k}->{fft_kmax}), $string); $worksheet -> write($row, $col++, $groups{$k}->{fft_pc}, $string); $worksheet -> write($row, $col++, $groups{$k}->{bkg_z}, $string); $worksheet -> write($row, $col++, $groups{$k}->{fft_edge}, $string); $worksheet -> write_blank($row, $col++, $sep); $worksheet -> write($row, $col++, $groups{$k}->{bft_dr}, $integer); $worksheet -> write($row, $col++, $groups{$k}->{bft_win}, $string); $worksheet -> write($row, $col++, sprintf("[%s : %s]", $groups{$k}->{bft_rmin}, $groups{$k}->{bft_rmax}), $string); $worksheet -> write_blank($row, $col++, $sep); $worksheet -> write($row, $col++, $groups{$k}->{plot_scale}, $integer); $worksheet -> write($row, $col++, $groups{$k}->{plot_yoffset}, $number); ++$row; }; $worksheet -> set_landscape(); $worksheet -> set_selection(7,0); # select the first non-header cell $workbook -> close(); # write it out and get the hell out of dodge! Echo("Generating Excel report to \"$file\" ... done!"); }; sub report_ascii { my $how = $_[0]; if ($how eq 'marked') { my $m = 0; map {$m += $_} values %marked; Error("Report aborted. There are no marked groups."), return 1 unless ($m); }; my $types = [['Text files', '.txt'], ['All Files', '*'],]; my $path = $current_data_dir || Cwd::cwd; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"athena.txt", -title => "Athena: Write report"); return unless $file; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file, 0); Echo("Generating text report to \"$file\" ..."); open TXT, ">".$file or do { Error("You cannot write to \"$file\"."); return }; print TXT "# Athena text report -- Athena version $VERSION\n", $groups{$current} -> project_header, "\n"; print TXT "=" x 70, "\n", "Background removal parameters\n\n", "# Group E0 Rbkg Standard Algorithm Elem\n", "# ------------------------------------------------------------------------\n"; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); printf TXT " %-20s %9.3f %5.3f %-15.15s %-15s %-2s\n", $groups{$k}->{label}, $groups{$k}->{bkg_e0}, $groups{$k}->{bkg_rbkg}, $groups{$k}->{bkg_stan}, ($groups{$k}->{bkg_cl}) ? "Cromer-Liberman" : "Autobk", $groups{$k}->{bkg_z}; }; print TXT "\n", "# Group kw E0shift Step Fixed Fnorm Clamp1 Clamp2\n", "# ------------------------------------------------------------------\n"; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); printf TXT " %-20s %1d %7.3f %5.3f %-5s %-5s %-7s %-7s\n", $groups{$k}->{label}, $groups{$k}->{bkg_kw}, $groups{$k}->{bkg_eshift}, $groups{$k}->{bkg_step}, ($groups{$k}->{bkg_fixstep}) ? "yes" : "no", ($groups{$k}->{bkg_fnorm}) ? "yes" : "no", $groups{$k}->{bkg_clamp1}, $groups{$k}->{bkg_clamp2}; }; print TXT "\n", "# Group Pre-edge Normalization Spline Nknots\n", "# ------------------------------------------------------------------------\n"; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); my $deltak = $groups{$current}->{bkg_spl2} - $groups{$current}->{bkg_spl1}; printf TXT " %-20s [%6.1f:%6.1f] [%6.1f:%6.1f] [%6.3f:%6.3f] %3d\n", $groups{$k}->{label}, $groups{$k}->{bkg_pre1}, $groups{$k}->{bkg_pre2}, $groups{$k}->{bkg_nor1}, $groups{$k}->{bkg_nor2}, $groups{$k}->{bkg_spl1}, $groups{$k}->{bkg_spl2}, int( 2 * $deltak * $groups{$current}->{bkg_rbkg} / PI ) + 1; }; print TXT "\n\n", "=" x 70, "\n", "Forward Fourier transform parameters\n\n", "# Group arbkw dk window k-range Phase Correction\n", "# -----------------------------------------------------------------------\n"; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); printf TXT " %-20s %1d %3.1f %13s [%5.2f:%5.2f] %s %-2s %-2s\n", $groups{$k}->{label}, $groups{$k}->{fft_arbkw}, $groups{$k}->{fft_dk}, $groups{$k}->{fft_win}, $groups{$k}->{fft_kmin}, $groups{$k}->{fft_kmax}, $groups{$k}->{fft_pc}, $groups{$k}->{bkg_z}, $groups{$k}->{fft_edge}; }; print TXT "\n\n", "=" x 70, "\n", "Backward Fourier transform parameters\n\n", "# Group dR window R-range\n", "# --------------------------------------------------------\n"; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); printf TXT " %-20s %3.1f %13s [%5.2f:%5.2f]\n", $groups{$k}->{label}, $groups{$k}->{bft_dr}, $groups{$k}->{bft_win}, $groups{$k}->{bft_rmin}, $groups{$k}->{bft_rmax}; }; print TXT "\n\n", "=" x 70, "\n", "Plotting parameters\n\n", "# Group scaling factor y-offset\n", "# -----------------------------------------------------\n"; foreach my $k (&sorted_group_list) { next if (($how eq 'marked') and (not $marked{$k})); printf TXT " %-20s %-14s %7.3f\n", $groups{$k}->{label}, $groups{$k}->{plot_scale}, $groups{$k}->{plot_yoffset}; }; close TXT; Echo("Generating text report to \"$file\" ... done!"); }; ## END OF REPORT GENERATION SUBSECTION ########################################################################################## �����horae-071~svn536/athena_parts/teach_ft.pl�����������������������������������������������������������0000644�0001750�0001750�00000033556�10700726204�017435� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This file contains the fourier transform teaching dialog sub teach_ft { ## you must define a hash which will contain the parameters needed ## to perform the task. the hash_pointer global variable will point ## to this hash for use in set_properties. you might draw these ## values from configuration parameters my %tft_params = (r1 => 2, r2 => 3, r3 => 0, ext => 20, npts => 400, kmin => 2, kmax => 18, rmin => 1.75, rmax => 2.25, dk => 2, dr => 0.5, kwin => "Kaiser-Bessel", rwin => "Kaiser-Bessel", plot => 0, ); ## these two global variables must be set before this view is displayed $fat_showing = 'teach_ft'; $hash_pointer = \%tft_params; ## disable many menus. this makes the chore of managing the views ## much easier. the idea is that the main view is "home base". if ## you want to do a different analysis chore, you must first return ## to the main view map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $tft = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$conv -> packPropagate(0); ## global variable identifying which Frame is showing $which_showing = $tft; ## the standard label along the top identifying this analysis chore $tft -> Label(-text=>"Understanding Fourier transforms", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); my @lab = (-foreground=>$config{colors}{activehighlightcolor}); my $fr = $tft -> Frame(-relief=>'sunken', -borderwidth=>2) -> pack(-side=>'top', -fill=>'x', -anchor=>'w', -padx=>2, -pady=>2, -ipady=>8); my $row = 0; $fr -> Label(-text=>'Wave #1', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_r1} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_r1'], -textvariable=>\$tft_params{r1}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'Angstroms', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'w'); ++$row; $fr -> Label(-text=>'Wave #2', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_r2} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_r2'], -textvariable=>\$tft_params{r2}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'Angstroms', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'w'); ++$row; $fr -> Label(-text=>'Wave #3', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_r3} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_r3'], -textvariable=>\$tft_params{r3}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'Angstroms', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'w'); ++$row; $fr -> Label(-text=>'k extent', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_ext} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_ext'], -textvariable=>\$tft_params{ext}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'Angstroms', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'w'); ++$row; $fr -> Label(-text=>'kmin', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_kmin} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_kmin'], -textvariable=>\$tft_params{kmin}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'kmax', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'e'); $widget{tft_kmax} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_kmax'], -textvariable=>\$tft_params{kmax}, ) -> grid(-row=>$row, -column=>3, -sticky=>'w'); ++$row; $fr -> Label(-text=>'dk', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_dk} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_dk'], -textvariable=>\$tft_params{dk}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'k window', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'e'); $fr -> Optionmenu(-options=>[qw(Kaiser-Bessel Hanning Parzen Welch)], -variable=>\$tft_params{kwin},) -> grid(-row=>$row, -column=>3, -sticky=>'w'); ++$row; $fr -> Label(-text=>'Rmin', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_rmin} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_rmin'], -textvariable=>\$tft_params{rmin}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'Rmax', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'e'); $widget{tft_rmax} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_rmax'], -textvariable=>\$tft_params{rmax}, ) -> grid(-row=>$row, -column=>3, -sticky=>'w'); ++$row; $fr -> Label(-text=>'dR', @lab) -> grid(-row=>$row, -column=>0, -sticky=>'e'); $widget{tft_dr} = $fr -> Entry(-width=>5, -validate=>'key', -validatecommand=>[\&set_variable, 'tft_dr'], -textvariable=>\$tft_params{dr}, ) -> grid(-row=>$row, -column=>1, -sticky=>'w'); $fr -> Label(-text=>'R window', @lab) -> grid(-row=>$row, -column=>2, -sticky=>'e'); $fr -> Optionmenu(-options=>[qw(Kaiser-Bessel Hanning Parzen Welch)], -variable=>\$tft_params{rwin},) -> grid(-row=>$row, -column=>3, -sticky=>'w'); my $red = $config{colors}{single}; ++$row; $fr -> Radiobutton(-text =>"Plot waves in k", -variable =>\$tft_params{plot}, -selectcolor =>$red, -value =>0, -command => sub{tft_plot_waves(\%tft_params)}) -> grid(-row=>$row, -column=>0, -columnspan=>4, -sticky=>'w'); ++$row; $fr -> Radiobutton(-text => "Plot sum*window in k", , -variable => \$tft_params{plot}, -selectcolor => $red, -value => 1, -command => sub{tft_plot_windowed(\%tft_params)},) -> grid(-row=>$row, -column=>0, -columnspan=>4, -sticky=>'w'); ++$row; $fr -> Radiobutton(-text=>"Plot magnitude of FT", , -variable => \$tft_params{plot}, -selectcolor => $red, -value => 2, -command => sub{tft_plot_r(\%tft_params, 'm')},) -> grid(-row=>$row, -column=>0, -columnspan=>4, -sticky=>'w'); ++$row; $fr -> Radiobutton(-text=>"Plot real part of FT", , -variable => \$tft_params{plot}, -selectcolor => $red, -value => 3, -command => sub{tft_plot_r(\%tft_params, 'r')},) -> grid(-row=>$row, -column=>0, -columnspan=>4, -sticky=>'w'); ++$row; $fr -> Radiobutton(-text=>"Plot BFT + sum*window", , -variable => \$tft_params{plot}, -selectcolor => $red, -value => 4, -command => sub{tft_plot_kq(\%tft_params)},) -> grid(-row=>$row, -column=>0, -columnspan=>4, -sticky=>'w'); ++$row; $fr -> Radiobutton(-text=>"Plot edge step", , -variable => \$tft_params{plot}, -selectcolor => $red, -value => 5, -command => sub{tft_plot_step(\%tft_params)},) -> grid(-row=>$row, -column=>0, -columnspan=>4, -sticky=>'w'); ++$row; $fr -> Radiobutton(-text=>"Plot FT of edge step", , -variable => \$tft_params{plot}, -selectcolor => $red, -value => 6, -command => sub{tft_plot_stepft(\%tft_params)},) -> grid(-row=>$row, -column=>0, -columnspan=>3, -sticky=>'w'); $fr -> Button(-text=>"Replot", @button_list, -command => sub{tft_replot(\%tft_params)} ) -> grid(-row=>$row, -column=>3, -sticky=>'ew'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $tft -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{&reset_window($tft, "understanding FTs", 0); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $tft -> Button(-text=>'Document section: Understanding Fourier transforms', @button_list, -command=>sub{pod_display("bkg::ft.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## and finally.... tft_plot_waves(\%tft_params); $top -> update; }; sub tft_replot { my ($rhash) = @_; my @callbacks = (sub{tft_plot_waves($rhash)}, sub{tft_plot_windowed($rhash)}, sub{tft_plot_r($rhash, 'm')}, sub{tft_plot_r($rhash, 'r')}, sub{tft_plot_kq($rhash)}, sub{tft_plot_step($rhash)}, sub{tft_plot_stepft($rhash)}, ); my $this = $callbacks[$$rhash{plot}]; &$this; }; sub tft_make_arrays { my ($rhash) = @_; $$rhash{npts} = int($$rhash{ext}/0.05); my $command = q{}; $command .= sprintf("set t___ft.k = indarr(%d)*0.05\n", $$rhash{npts}); foreach my $w (qw(r1 r2 r3)) { if ($$rhash{$w} > 0) { $command .= sprintf("set t___ft.%s = 0.5*sin(t___ft.k*2*%.4f)\n", $w, $$rhash{$w}); } else { $command .= sprintf("set t___ft.%s = zeros(%d)\n", $w, $$rhash{npts}); }; }; $command .= "set t___ft.sum = t___ft.r1 + t___ft.r2 + t___ft.r3\n"; $command .= sprintf("fftf(t___ft.sum, k=t___ft.k, kweight=0, kmin=%.4f, kmax=%.4f, dk=%.4f, kwindow=%s)\n", $$rhash{kmin}, $$rhash{kmax}, $$rhash{dk}, $$rhash{kwin}); $command .= sprintf("fftr(real=t___ft.chir_re, imag=t___ft.chir_im, rmin=%.4f, rmax=%.4f, dr=%.4f, rwindow=%s)\n", $$rhash{rmin}, $$rhash{rmax}, $$rhash{dr}, $$rhash{rwin}); $groups{"Default Parameters"} -> dispose($command, $dmode); }; sub tft_plot_waves { my ($rhash) = @_; $top -> Busy; tft_make_arrays($rhash); my $command = q{}; $command .= "newplot(t___ft.k, t___ft.sum, color=blue, key=sum, xlabel=\"k (\\A\\u-1\\d)\", ylabel=\"sum of waves\")\n"; $command .= "plot(title=\"understanding Fourier transforms\")\n"; my $offset = -1; if ($$rhash{r1}>0) { $command .= "plot(t___ft.k, \"t___ft.r1+$offset\", color=red, key=\"first wave\")\n"; $offset--; }; if ($$rhash{r2}>0) { $command .= "plot(t___ft.k, \"t___ft.r2+$offset\", color=darkgreen, key=\"second wave\")\n"; $offset--; }; if ($$rhash{r3}>0) { $command .= "plot(t___ft.k, \"t___ft.r3+$offset\", color=darkviolet, key=\"third wave\")\n"; $offset--; }; $groups{"Default Parameters"} -> dispose($command, $dmode); $top -> Unbusy; return $offset; }; sub tft_plot_windowed { my ($rhash) = @_; $top -> Busy; tft_make_arrays($rhash); my $command = q{}; $command .= "newplot(t___ft.k, t___ft.sum, color=blue, key=sum, xlabel=\"k (\\A\\u-1\\d)\", ylabel=\"sum of waves\")\n"; $command .= "plot(title=\"understanding Fourier transforms\")\n"; $command .= "plot(t___ft.k, t___ft.win, color=darkgreen, key=window)\n"; $command .= "plot(t___ft.k, \"t___ft.sum*t___ft.win\", color=red, key=\"windowed sum\")\n"; $groups{"Default Parameters"} -> dispose($command, $dmode); $top -> Unbusy; }; sub tft_plot_r { my ($rhash, $part) = @_; $part = ($part =~ m{[impr]}) ? $part : 'r'; $top -> Busy; tft_make_arrays($rhash); my $command = q{}; my %suff = ('m'=>'chir_mag', r=>'chir_re', i=>'chir_im', p=>'chir_pha'); $command .= "newplot(t___ft.r, t___ft.$suff{$part}, xmax=7, color=blue, key=\"FT of sum\", xlabel=\"R (\\A)\", ylabel=\"FT of sum of waves\")\n"; $command .= "plot(t___ft.r, \"t___ft.$suff{$part}*t___ft.rwin\", color=red, key=\"windowed FT\")\n"; $command .= "plot(t___ft.r, t___ft.rwin, color=darkgreen, key=window)\n"; $groups{"Default Parameters"} -> dispose($command, $dmode); $top -> Unbusy; }; sub tft_plot_kq { my ($rhash) = @_; $top -> Busy; tft_make_arrays($rhash); my $offset = abs(tft_plot_waves($rhash)); my $command = q{}; #$command .= "newplot(t___ft.k, \"t___ft.sum*t___ft.win\", xmax=$$rhash{ext}, key=\"windowed sum\", color=blue, xlabel=\"k (\\A\\u-1\\d)\", ylabel=\"sum of waves\")\n"; #$command .= "plot(title=\"understanding Fourier transforms\")\n"; $command .= "plot(t___ft.q, t___ft.chiq_re, color=deeppink, xmax=$$rhash{ext}, key=backtransform)\n"; $groups{"Default Parameters"} -> dispose($command, $dmode); $top -> Unbusy; }; sub tft_step_arrays { my ($rhash) = @_; my $command = q{}; $command .= sprintf("set t___ft.k = indarr(%d)*0.05\n", $$rhash{npts}); $command .= sprintf("set t___ft.r%s = 0.5*sin(t___ft.k*2*%.4f)\n", 1, $$rhash{r1}); $command .= sprintf("set t___ft.step = 0.5*(1+erf(t___ft.k-%.3f))*(1+0.1*t___ft.r%s)\n", $$rhash{npts}/4*0.05, 1); return $command; }; sub tft_plot_step { my ($rhash) = @_; $top -> Busy; my $command = tft_step_arrays($rhash); $command .= "newplot(t___ft.k, t___ft.step, color=blue, xmax=$$rhash{ext}, key=\"step function + 2 \\A wave\")\n"; $groups{"Default Parameters"} -> dispose($command, $dmode); $top -> Unbusy; }; sub tft_plot_stepft { my ($rhash) = @_; $top -> Busy; my $command = tft_step_arrays($rhash); $command .= sprintf("fftf(t___ft.step, k=t___ft.k, kweight=0, kmin=%.4f, kmax=%.4f, dk=%.4f, kwindow=%s)\n", 0, $$rhash{kmax}, $$rhash{dk}, $$rhash{kwin}); $command .= "newplot(t___ft.r, t___ft.chir_mag, color=blue, xmax=7, key=\"FT of step function + 2\\A wave\")\n"; $command .= "plot_arrow(x1=2, y1= 2, x2=2, y2=0.5, barb=0, size=1)\n"; $command .= "plot_text(x=2,y=2.3, text='location of 2\\A peak')\n"; $groups{"Default Parameters"} -> dispose($command, $dmode); $top -> Unbusy; }; ��������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/group_ops.pl����������������������������������������������������������0000644�0001750�0001750�00000143657�11041416116�017676� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2008 Bruce Ravel ## ## This section of the code contains subroutines associated with ## groups operations and accounting and with displaying a newly ## selected group ## merge all marked groups by simple averaging, take care to do the ## "right" thing for different spaces sub merge_groups { my $space = lc($_[0]); my $doing_refs = $_[1] || 0; my $m = 0; my $curr = $current; my $all_ref = 1; map {$m += $_} values %marked; Error("Merging aborted. There are no marked groups."), return 1 unless ($m); Error("Merging aborted. There is just 1 marked group."), return 1 if ($m==1); my $sp; SPACE: { ($sp = "energy"), last SPACE if ($space eq 'e'); ($sp = "energy (normalized)"), last SPACE if ($space eq 'n'); ($sp = "k-space"), last SPACE if ($space eq 'k'); ($sp = "R-space"), last SPACE if ($space eq 'r'); ($sp = "q-space"), last SPACE if ($space eq 'q'); }; Echo("Merging marked groups in $sp"); $top -> Busy(-recurse=>1,); my ($group, $label) = group_name("merge"); ($label = " Ref ".$groups{$doing_refs}->{label}) if $doing_refs; $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>$label); my ($file, $first, $is_detector, $is_xanes) = $groups{$group}->merge($space, $config{merge}{merge_weight}, $dmode, \%groups, \%marked, \%plot_features, $list); $groups{$group} -> make(file=>$file, is_xanes=>$is_xanes); # make parameters same as the first in the merge list $groups{$group} -> set_to_another($groups{$first}); $groups{$group} -> make(bkg_z => $groups{$first}->{bkg_z}, fft_edge => $groups{$first}->{fft_edge}); # because a merged group is a merge of data that has been e0 # shifted, the merge must NOT be e0 shifted. $groups{$group} -> {bkg_eshift} = 0; SWITCH: { ($space eq 'e') and do { $groups{$group} -> make(is_xmu=>1, is_chi=>0, is_rsp=>0, is_qsp=>0, update_bkg=>1); $groups{$group} -> make(is_xmu=>0, not_data=>1) if $is_detector; last SWITCH; }; ($space eq 'n') and do { $groups{$group} -> make(is_xmu=>1, is_chi=>0, is_rsp=>0, is_qsp=>0, is_nor=>1, update_bkg=>1, bkg_slope=>0, bkg_int=>0, bkg_step=>1, bkg_fixstep=>1, bkg_fitted_step=>1); $groups{$group} -> make(is_xmu=>0, is_nor=>0, not_data=>1) if $is_detector; last SWITCH; }; ($space eq 'k') and do { $groups{$group} -> dispose("set(___x = ceil($group.k))\n", 1); my $maxk = Ifeffit::get_scalar("___x"); $groups{$group} -> make(is_xmu=>0, is_chi=>1, is_rsp=>0, is_qsp=>0, update_fft=>1, update_bkg=>0, fft_kmax=>sprintf("%.2f", $maxk)); last SWITCH; }; ($space eq 'r') and do { $groups{$group} -> make(is_xmu=>0, is_chi=>0, is_rsp=>1, is_qsp=>0, update_bft=>1, update_fft=>0, update_bkg=>0); last SWITCH; }; ($space eq 'q') and do { $groups{$group} -> make(is_xmu=>0, is_chi=>0, is_rsp=>0, is_qsp=>1, update_bft=>0, update_fft=>0, update_bkg=>0); last SWITCH; }; }; ++$line_count; $groups{$group} -> make(line=>$line_count); if ($sp eq 'energy') { $groups{$group} -> make(bkg_spl1=>$groups{$curr}->{bkg_spl1}, bkg_spl2=>$groups{$curr}->{bkg_spl2}); # do not reset e0!!! }; fill_skinny($list, $group, 1); ## merge reference spectra if all groups in the merge have references if ($space =~ m{[en]}) { if (not $doing_refs) { foreach my $m (keys %marked) { next if not $marked{$m}; my $has_ref = $groups{$m}->{reference}; $all_ref = ($all_ref and $has_ref); #print $groups{$m}->{label}, " $all_ref $has_ref\n"; }; if ($all_ref) { my $ref_group = merge_refs($space, $group); $groups{$group}->{reference} = $ref_group; $groups{$ref_group}->{reference} = $group; }; set_properties(1, $group, 0); }; }; return $group if $doing_refs; $marked{$group} = 1; ($space = "d") if $is_detector; plot_merge($group, $space); Echo("Merging marked groups in $sp ... done!"); my $memory_ok = $groups{$group} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); $top->Unbusy; return $group; }; sub merge_refs { my ($space, $gp) = @_; my @list = (); ## set the marks to the reference channels foreach my $m (keys %marked) { push @list, $groups{$m}->{reference} if $marked{$m};; $marked{$m} = 0; }; map { $marked{$_}=1 } @list; my $ref_group = merge_groups($space, $gp); ## set the marks back to the data @list = (); foreach my $m (keys %marked) { push @list, $groups{$m}->{reference} if $marked{$m};; $marked{$m} = 0; }; map { $marked{$_}=1 } @list; $top->update; return $ref_group; }; ## generate a copy of the current group with a unique name sub copy_group { Echo('No data!'), return unless ($current); Echo("Cannot copy defaults."), return if ($current eq "Default Parameters"); my ($group, $label) = group_name("Copy of " . $groups{$current}->{label}); $groups{$group} = Ifeffit::Group -> new(group=>$group, label=>$label); $groups{$group} -> set_to_another($groups{$current}); $groups{$group} -> make(is_xmu => $groups{$current}->{is_xmu}, is_chi => $groups{$current}->{is_chi}, is_rsp => $groups{$current}->{is_rsp}, is_qsp => $groups{$current}->{is_qsp}, is_nor => $groups{$current}->{is_nor}, is_bkg => $groups{$current}->{is_bkg}, is_diff => $groups{$current}->{is_diff}, is_pixel => $groups{$current}->{is_pixel}, is_xanes => $groups{$current}->{is_xanes}, not_data => $groups{$current}->{not_data}, ); $groups{$group} -> make(file=>$groups{$current}->{file}, update_bkg=>1); my $mark = $marked{$current}; my $original = $current; SWITCH: { # handle each space appropriately (($groups{$group}->{is_xmu}) or ($groups{$group}->{is_chi})) and do { my $xsuff = ($groups{$group}->{is_xmu}) ? ".energy" : ".k"; my $ysuff = ($groups{$group}->{is_xmu}) ? ".xmu" : ".chi"; my @x = Ifeffit::get_array($current.$xsuff); my @y = Ifeffit::get_array($current.$ysuff); Ifeffit::put_array($group.$xsuff, \@x); Ifeffit::put_array($group.$ysuff, \@y); if ($groups{$current}->{i0}) { $groups{$group} -> make(i0 => "$group.i0"); my @i0 = Ifeffit::get_array($current.$ysuff); Ifeffit::put_array("$group.i0", \@i0); }; last SWITCH; }; ($groups{$group}->{not_data}) and do { my $xsuff = ".energy"; my $ysuff = ".det"; my @x = Ifeffit::get_array($current.$xsuff); my @y = Ifeffit::get_array($current.$ysuff); Ifeffit::put_array($group.$xsuff, \@x); Ifeffit::put_array($group.$ysuff, \@y); last SWITCH; }; (($groups{$group}->{is_rsp}) or ($groups{$group}->{is_qsp})) and do { my $x = ($groups{$group}->{is_rsp}) ? 'r' : 'q'; my @x = Ifeffit::get_array($current.".$x"); Ifeffit::put_array($group.".$x", \@x); foreach (qw(mag pha re im)) { # copy all four arrays my $suff = join("", ".chi", $x, "_", $_); my @y = Ifeffit::get_array($current.$suff); Ifeffit::put_array($group.$suff, \@y); }; last SWITCH; }; }; ++$line_count; $groups{$group} -> make(line=>$line_count); fill_skinny($list, $group, 1, 1); $marked{$group} = $mark; my $memory_ok = $groups{$group} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); return $group; }; ## This makes detector groups out of the numerator and denominator of ## an xmu group sub make_detectors { my $group = $groups{$current}->{group}; my $label = $groups{$current}->{label}; my $e0 = $groups{$current}->{bkg_e0}; my $esh = $groups{$current}->{bkg_eshift}; my $numerator = $groups{$current}->{numerator}; my $denominator = $groups{$current}->{denominator}; my @dets = (); if ($numerator !~ /^\s*$/) { my ($num_group, $num_label) = group_name("num $label"); $groups{$num_group} = Ifeffit::Group -> new(group=>$num_group, label=>$num_label); $groups{$num_group} -> make(is_xmu => 0, is_chi => 0, is_rsp => 0, is_qsp => 0, not_data => 1, bkg_e0 => $e0, bkg_eshift => $esh, file => "Numerator of $label"); my $sets = "set($num_group.energy = $group.energy,\n"; $sets .= " $num_group.det = $numerator,\n"; $sets .= " ___ceil = ceil($num_group.det))"; $groups{$num_group} -> dispose($sets, $dmode); my $scale = sprintf("%8.2e", 1/Ifeffit::get_scalar("___ceil")); ++$line_count; set_defaults($num_group, 'e', 0); $groups{$num_group} -> make(line=>$line_count, plot_scale=>sprintf("%f",$scale)); fill_skinny($list, $num_group, 1); push @dets, $num_group; }; if ($denominator !~ /^\s*$/) { my ($den_group, $den_label) = group_name("den $label"); $groups{$den_group} = Ifeffit::Group -> new(group=>$den_group, label=>$den_label); $groups{$den_group} -> make(is_xmu => 0, is_chi => 0, is_rsp => 0, is_qsp => 0, not_data => 1, bkg_e0 => $e0, bkg_eshift => $esh, file => "Denominator of $label"); my $sets = "set($den_group.energy = $group.energy,\n"; $sets .= " $den_group.det = $denominator,\n"; $sets .= " ___ceil = ceil($den_group.det))"; $groups{$den_group} -> dispose($sets, $dmode); my $scale = sprintf("%8.2e", 1/Ifeffit::get_scalar("___ceil")); ++$line_count; set_defaults($den_group, 'e', 0); $groups{$den_group} -> make(line=>$line_count, plot_scale=>sprintf("%f",$scale)); fill_skinny($list, $den_group, 1); push @dets, $den_group; }; set_properties(1, $group, 0); $groups{$current}->make(detectors=>\@dets); my $memory_ok = $groups{$current}->memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; ## turn the background function for a group into it's own group so it ## can be displayed independently of its data. sub make_background { my $group = $groups{$current}->{group}; my $e0 = $groups{$current}->{bkg_e0}; my $esh = $groups{$current}->{bkg_eshift}; my $step = $groups{$current}->{bkg_step}; ($groups{$current}->{update_bkg}) and $groups{$current}->dispatch_bkg($dmode); my ($bkg, $label) = group_name($groups{$current}->{label}." bkg"); $groups{$bkg} = Ifeffit::Group -> new(group=>$bkg, label=>$label); $groups{$bkg} -> set_to_another($groups{$group}); $groups{$bkg} -> make(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 1, not_data => 0, file=>"Background from ".$groups{$current}->{label}); #, bkg_e0 => $e0, bkg_eshift => $esh, bkg_step => $step); my $cmd = "set($bkg.energy = $group.energy,\n"; if ($groups{$group}->{bkg_cl}) { $cmd .= " $bkg.xmu = $group.f2)"; } else { $cmd .= " $bkg.xmu = $group.bkg)"; }; $groups{$bkg} -> dispose($cmd, $dmode); ++$line_count; fill_skinny($list, $bkg, 1); $groups{$bkg} -> plotE('em',$dmode,\%plot_features, \@indicator); my $memory_ok = $groups{$bkg} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; ## read a string from an entry box that temporarily replaces the echo ## area. $label is the descriptive label to be written before the ## entry box. $r_string is a ref to the string being prompted for. ## $r_arrow_buffer is a ref to a array containing a buffer of ## responses accessed via the up and down arrows sub get_string { my ($mode, $label, $r_string, $r_arrow_buffer) = @_; $top -> packPropagate(0); $echo -> packForget; my $prior = $top -> focusCurrent; my $ren = $ebar -> Frame() -> pack(-side=>'left', -expand=>1, -fill=>'x', -ipadx=>3); $ren -> Label(-text=>$label, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); my $entry = $ren -> Entry(-justify=>'center', -background=>$config{colors}{current}, -textvariable=>$r_string) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>10); if ($r_arrow_buffer) { my $pointer = $#{$r_arrow_buffer} + 1; $entry->bind("<KeyPress-Up>", # previous command in history sub{ --$pointer; ($pointer=0) if ($pointer<0); $entry->delete(0,'end'); $entry->insert(0, $$r_arrow_buffer[$pointer]); }); $entry->bind("<KeyPress-Down>", # next command in history sub{ ++$pointer; ($pointer= $#{$r_arrow_buffer}) if ($pointer>$#{$r_arrow_buffer}); $entry->delete(0,'end'); $entry->insert(0, $$r_arrow_buffer[$pointer]); }); }; my $pad = 0; $entry -> bind("<KeyPress-Return>", sub{&restore_echo($ren, $mode, $entry, $prior)}); $ren -> Button(-text=>'OK', @button_list, -font=>$config{fonts}{small}, -borderwidth=>1, -command=>[\&restore_echo, $ren, $mode, $entry, $prior]) -> pack(-side=>'left', -expand=>1, -fill=>'x'); foreach ($ren, $entry) { my $this = $_; $this -> bindtags([($this->bindtags)[1,0,2,3]]); map {$this -> bind("<Control-$_>" => sub{$this->break;})} qw(a b h i f j k l m o p r s t u w y period slash minus equal semicolon Key-1 Key-2 Key-3 Key-4 Key-5 Key-6); map {$this -> bind("<Alt-$_>" => sub{$this->break;}); $this -> bind("<Meta-$_>" => sub{$this->break;});} qw(b B j k o d semicolon); }; $entry -> selectionRange(qw(0 end)); $entry -> icursor('end'); $top -> update; $ren -> grab(); $entry -> focus; return $ren; }; ## destroy the get_string dialog and return the echo area sub restore_echo { my ($ren, $mode, $entry, $prior) = @_; $ren -> grabRelease; $ren -> packForget; $ren -> destroy; $ebar -> pack(-side=>"bottom", -fill=>'x'); $echo -> pack(-side=>'left', -expand=>1, -fill=>'x', -pady=>2); if ($prior) { # and $prior->packInfo()) { $prior -> focus; } else { $b_red{E} -> focus; }; }; ## pop up a top level asking the user to provide a string as the new ## name for a group. then call rename_group. sub get_new_name { Echo('No data!'), return unless ($current); Echo("You cannot rename the defaults"), return if ($current eq "Default Parameters"); my $newname = $groups{$current}->{label}; my $label = "New name for group \"" . $groups{$current}->{label} . "\": "; my $dialog = get_string($dmode, $label, \$newname, \@rename_history); my @list = &sorted_group_list; my $l = $#list+1; my $h = -1; foreach (@list) { ++$h; last if ($_ eq $current); }; ($h -= 2) if ($h > 1); $list -> yview('moveto', $h/$l); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... rename_group($dmode, $newname); }; ## rename a group -- actually just reset its label and display the new ## label in the skinny panel sub rename_group { my ($mode, $newname, $which) = @_; $which ||= $current; Echo("Not renaming '$groups{$which}->{label}'", 0), return if ($newname =~ /^\s*$/); Echo("Not renaming '$groups{$which}->{label}'", 0), return if ($newname eq $groups{$which}->{label}); my $oldname = $groups{$which}->{label}; Echo("Renaming \"$oldname\" to \"$newname\""); push @rename_history, $newname; my $quote_message = q{}; if ($newname =~ m{[\"\']}) { $newname =~ s{[\"\']}{}g; $quote_message = " (quote marks removed from group name)"; }; ## need to verify that this name is not already used $groups{$which} -> MAKE(label=>$newname); ## fix up the skinny panel entry my $tag = $groups{$which}->{bindtag}; my @bold = (-fill => $config{colors}{activehighlightcolor}, #-font => $config{fonts}{large}, ); my @normal = (-fill => $config{colors}{foreground}, #-font => $config{fonts}{med}, ); my @rect_in = (-fill => $config{colors}{activebackground}, -outline=>$config{colors}{activebackground}); my @rect_out = (-fill => $config{colors}{background}, -outline=>$config{colors}{background}); $list -> bind($tag, '<1>' => [\&set_properties, $which, 0]); $list -> bind($tag, '<3>' => [\&GroupsPopupMenu, $which, Ev('X'), Ev('Y')]); ## change text size/color unless passing over the current group $list -> bind($tag, '<Any-Enter>'=>sub{my $this = shift; return if not exists($groups{$which}->{bindtag}); if ($this->itemcget('current', '-tags')->[0] ne $groups{$which}->{bindtag}) { #$this->itemconfigure('current', @bold ); my $x = $this->find(below=>'current'); $this->itemconfigure($x, @rect_in,); } }); $list -> bind($tag, '<Any-Leave>'=>\&Leave); $list -> itemconfigure($groups{$which}->{text}, -text=>$newname, -tag=>$tag); $groups{$which}->{checkbutton} -> configure(-variable=>\$marked{$which}); $list -> coords($groups{$which}->{rect}, $list->bbox($groups{$which}->{text})); ## deal with reference channel my $ref = $groups{$which}->{reference}; if ($ref and #not $groups{$which}->{is_ref} and ($groups{$ref}->{label} =~ m{^ *Ref +$oldname$})) { $groups{$ref} -> MAKE(label=>" Ref " . $newname); my $tag = $groups{$ref}->{bindtag}; $list -> bind($tag, '<1>' => [\&set_properties, $ref, 0]); $list -> bind($tag, '<3>' => [\&GroupsPopupMenu, $ref, Ev('X'), Ev('Y')]); ## change text size/color unless passing over the reference group $list -> bind($tag, '<Any-Enter>'=>sub{my $this = shift; #print join(" ", $this->itemcget('current', '-tags')), $/; #print ">>>", $groups{$ref}->{bindtag}, $/; if ($this->itemcget('current', '-tags')->[0] ne $groups{$which}->{bindtag}) { my $x = $this->find(below=>'current'); $this->itemconfigure($x, @rect_in ) }; }); $list -> bind($tag, '<Any-Leave>'=>\&Leave); ##$list -> bind($tag, '<Any-Leave>'=>sub{shift->itemconfigure('current', @normal)}); $list -> itemconfigure($groups{$ref}->{text}, -text=>$groups{$ref}->{label}, -tag=>$tag); $list -> coords($groups{$ref}->{rect}, $list->bbox($groups{$ref}->{text})); }; set_properties(1, $which, 0); project_state(0); Echo("\"$oldname\" renamed to \"$newname\" $quote_message"); }; sub mark { my $how = $_[0]; SWITCH: { ($how eq 'all') and do { map {$marked{$_} = 1} keys %marked; last SWITCH; }; ($how eq 'none') and do { map {$marked{$_} = 0} keys %marked; last SWITCH; }; ($how eq 'toggle') and do { map {$marked{$_} = !$marked{$_}} keys %marked; last SWITCH; }; ($how eq 'this') and do { $marked{$current} = !$marked{$current}; last SWITCH; }; ($how eq 'regex') and do { mark_regex(1); last SWITCH; }; ($how eq 'unregex') and do { mark_regex(0); last SWITCH; }; }; }; sub mark_regex { my $mark = $_[0]; my $regex = ""; my $label = $mark ? "Mark" : "Unmark"; $label .= " all groups matching this perl regular expression: "; my $dialog = get_string($dmode, $label, \$regex, \@regex_history); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Aborting regex matching."), return if ($regex =~ /^\s*$/); my $given = $regex; my $re; if ($config{general}{match_as} eq 'perl') { my $is_ok = eval '$re = qr/$regex/i'; Error("Oops! \"$regex\" is not a valid regular expression"), return unless $is_ok; } else { $regex = glob_to_regex($given); }; ##map {$marked{$_} = ($groups{$_}->{label} =~ /$regex/) ? 1 : 0} keys %marked; foreach my $k (keys %marked) { next unless ($groups{$k}->{label} =~ /$regex/); $marked{$k} = $mark; }; push @regex_history, $given; my $what = $mark ? "Marked" : "Unmarked"; Echo("$what all groups matching /$given/"); }; ## reordering the groups list... sub group_up { group_move(-1); }; sub group_down { group_move(1); }; sub group_move { my $dir = $_[0]; my @keys = &sorted_group_list; Error("There aren't any groups!"), return unless (@keys); my $index = -1; foreach (@keys) { ++$index; last if ($_ eq $current); }; Echo("$groups{$current}->{label} is at the top of the list"), return if (($dir < 0) and ($index == 0)); Echo("$groups{$current}->{label} is at the bottom of the list"), return if (($dir > 0) and ($index == $#keys)); $index += $dir; my $other = $keys[$index]; my $step = $config{list}{real_y}; # see $step in fill_skinny ## swap $current with the one above/below foreach ($current, $other) { my $dist = sprintf("%fc", ($_ eq $current) ? $dir*$step : -1*$dir*$step); my ($check, $text, $rect) = ($groups{$_}->{check}, $groups{$_}->{text}, $groups{$_}->{rect}); $list->move($check, 0, $dist); $list->move($text, 0, $dist); $list->move($rect, 0, $dist); }; # finally adjust the view my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); project_state(0); }; sub current_up { ¤t_move(-1); }; sub current_down { ¤t_move(1); }; sub current_move { my $dir = $_[0]; my @keys = &sorted_group_list; Error("There aren't any groups!"), return unless (@keys); my $index = -1; foreach (@keys) { ++$index; last if ($_ eq $current); }; Echo("$groups{$current}->{label} is at the top of the list"), return if (($dir < 0) and ($index == 0)); Echo("$groups{$current}->{label} is at the bottom of the list"), return if (($dir > 0) and ($index == $#keys)); set_properties(1, $keys[$index+$dir], 0); # finally adjust the view my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); ##project_state(0); }; ## get rid of the current group both in the GUI and in ifeffit sub delete_group { #Error("You can only delete groups in the normal view."), return unless ($fat_showing eq 'normal'); my $debug = 0; Echo('No data!'), return unless ($current); my ($c, $mode, $which) = @_; Echo("Cannot delete defaults."), return if ($current eq "Default Parameters"); my $to_delete = $which || $current; my $group = $groups{$to_delete}->{group}; my $label = $groups{$to_delete}->{label}; print "Discarding $to_delete ($label)\n" if $debug; my $message = "Group \"$label\" removed from project."; Echonow("Removing group \"$label\" from project"); ## what about title lines ## clear referent if this is a reference if ($groups{$to_delete}->{reference}) { if (exists($groups{$groups{$to_delete}->{reference}})) { Echonow("Untying referent \"" . $groups{$groups{$to_delete}->{reference}}->{label} . "\""); $groups{$groups{$to_delete}->{reference}}->MAKE(reference=>0); }; }; my @keys = &sorted_group_list; print "\tDisposing erase command to ifeffit\n" if $debug; $groups{$to_delete} -> dispose("erase \@group $group\n", $mode); print "\tRemoving widgets from groups list\n" if $debug; $c->delete($groups{$to_delete}->{check}); $c->delete($groups{$to_delete}->{rect}); $c->delete($groups{$to_delete}->{text}); --$line_count; print "\tDeleting groups and marked hash entries\n" if $debug; delete $marked{$to_delete}; delete $groups{$to_delete}; $to_delete = ""; my $prev = "Default Parameters"; print "\tFinding location in groups list\n" if $debug; while (@keys) { my $this = shift @keys; last if ($this eq $group); $prev = $this; }; print "\tSetting properties of newly selected group\n" if $debug; my $step = '-' . $config{list}{real_y} . 'c'; # see $step in fill_skinny print "\tMoving widgets of newly selected group\n" if $debug; foreach (@keys) { # list only contains those below deleted group my ($check, $text, $rect) = ($groups{$_}->{check}, $groups{$_}->{text}, $groups{$_}->{rect}); $c->move($check, 0, $step); $c->move($text, 0, $step); $c->move($rect, 0, $step); }; my $h = ($list->bbox(@skinny_list))[3] || 0; $h += 5; ($h < 200) and ($h = 200); $list -> configure(-scrollregion=>['0', '0', '150', $h]); unless ($which) { set_properties(1, "Default Parameters", 0), Echo($message), return "Default Parameters" unless $prev; set_properties(1, $prev, 0), Echo($message), return $prev unless @keys; set_properties(1, $keys[0], 0); }; print "\tAlmost done\n" if $debug; project_state(0); Echonow("Group \"$label\" removed from project."); print "\tDone!\n" if $debug; return $prev; }; ## delete every group in the skinny canvas if the third arg is false ## delete only marked groups is the third arg is true sub delete_many { #Error("You can only delete groups in the normal view."), return unless ($fat_showing eq 'normal'); Echo('No data!'), return unless ($current); my ($c, $mode, $m) = @_; unless ($m) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Save this project before closing?.", -title => 'Athena: Question...', -buttons => ['Save', 'Just close it', 'Cancel'], -default_button => 'Save'); my $response = $dialog->Show(); return if $response eq 'Cancel'; &save_project('all') if $response eq 'Save'; }; my $str = ($m) ? "Removing marked groups from project" : "Closing entire project"; if ((not $m) and ($groups{"Default Parameters"} -> vstr($ifeffit_version) > 1.02008)) { $groups{"Default Parameters"} -> dispose("reset", $dmode); $groups{"Default Parameters"} -> dispose("set \&screen_echo = 0", $dmode); $groups{"Default Parameters"} -> dispose(&write_macros, $dmode); $groups{"Default Parameters"} -> dispose("startup", $dmode); #$ENV{PGPLOT_DIR} ||= '/usr/local/share/pgplot'; #$ENV{PGPLOT_DEV} ||= '/XSERVE'; #Ifeffit::Tools::reload("Ifeffit"); #ifeffit("\&screen_echo = 0\n"); }; Echo($str); $top -> Busy(-recurse=>1,); my @keys = &sorted_group_list; my $show = ""; my $sync = Ifeffit::get_scalar('&sync_level'); ##$groups{"Default Parameters"} -> dispose('&sync_level = 0', $dmode); my $save_groupreplot = $config{general}{groupreplot}; $config{general}{groupreplot} = 'none'; while (@keys) { my $this = pop @keys; next if ($m and not $marked{$this}); $show = delete_group($c, $mode, $this); }; ##$groups{"Default Parameters"} -> dispose("\&sync_level = $sync\nsync()\n", $dmode); @keys = &sorted_group_list; $show = $keys[0] if (($show eq "Default Parameters") and @keys); $config{general}{groupreplot} = $save_groupreplot; ## there is a bug somewhere just prior to this and elements of ## %group are being vivified but not blessed. this will remove ## those naughty hash pairs foreach my $g (keys %groups) { delete($groups{$g}) unless ref($groups{$g}) =~ /Ifeffit/; }; ($m) or $notes{journal} -> delete(qw(1.0 end)); my $h = ($list->bbox(@skinny_list))[3] || 0; $h += 5; ($h < 200) and ($h = 200); $list -> configure(-scrollregion=>['0', '0', '150', $h]); $str .= " ... done!"; ## unset this in deleting entire project ($project_name = "") unless $m; $plot_features{project} = $project_name; project_state(0); Echo($str); $top->update; ($m) ? set_properties(0, $show, 0) : set_properties(1, $show, 0); $top->Unbusy; }; sub kw_button { foreach my $g (keys %marked) { $groups{$g}->MAKE(update_fft=>1); }; if ($last_plot =~ /k/) { $last_plot_params->[3] = $plot_features{kw}; }; #$last_plot_params = [$current, 'marked', 'k', $str]; if ($last_plot eq 'kq') { $b_red{kq}->invoke; } elsif ($last_plot eq 'e') { 1; # do nothing } else { redo_plot(); }; section_indicators(); $plot_features{k_w} = $plot_features{kw}; }; sub refresh_titles { my $self = $_[0]; return unless (ref $self =~ /Ifeffit/); $self->{titles} = []; my $text = $notes{titles} -> get(qw(1.0 end)); my @titles = (); foreach (split(/\n/, $text)) { next if ($_ =~ /^\s*$/); ## walk through the title line counting open and closed parens, ## skipping unmatched close parens my $count = 0; foreach my $i (0..length($_)) { ++$count if (substr($_, $i, 1) eq '('); --$count if ($count and (substr($_, $i, 1) eq ')')); }; ## close all unmatched parens by appending close_parens to the string $_ .= ')' x $count; ## remove all parens ## $_ =~ s/[\(\)]//g; ## ! % and # in title lines seem to be a problem on Windows $_ =~ s/[!\%\#]//g; ## remove all unmatched open parens -- fragile!! ## while (/\([^\)]*$/) { ## $_ =~ s/\(//; ## }; push @titles, $_; }; $self -> MAKE(titles=>\@titles); $self -> put_titles; }; ## This updates the current group in ways that aren't handled by other ## mechanisms sub update_hook { my $this = $_[0] || $current; ## fixed step may not be up to date if the fixstep button was ## pressed, then the step size was edited $groups{$this} -> make(bkg_step => $widget{bkg_step}->cget('-value')) if $groups{$this}->{bkg_fixstep}; }; sub group_name { #my $this = lc($_[0]); my $this = $_[0]; $this =~ s/[^A-Za-z0-9_&. ]/_/g; ## want to generate a unique label my $label = $this; my $found = 0; foreach my $g (keys %groups) { next unless exists $groups{$g}; next unless exists $groups{$g}->{label}; $found = 1 if ($label eq $groups{$g}->{label}); }; my $count = 2; while ($found) { $label = $this . " $count"; $found = 0; foreach my $g (keys %groups) { next unless exists $groups{$g}; next unless exists $groups{$g}->{label}; $found = 1 if ($label eq $groups{$g}->{label}); }; ++$count; }; my $gp = four_character_random_string(); while (exists $groups{$gp}) { # make sure to get a unique one! $gp = four_character_random_string(); }; $label =~ s{[\"\']}{}g; $label =~ s{^unmacify_}{}; return ($gp, $label); }; ## 4 char keyspace is almost 1/2 million large ## 26^3 = 17576 ## 26^4 = 456976 ## 26^5 = 11881376 ## 26^6 = 308915776 sub four_character_random_string { return chr(97 + int(rand(26))) . chr(97 + int(rand(26))) . chr(97 + int(rand(26))) . chr(97 + int(rand(26))); }; sub set_edge { my $this = $_[0]; my $how = $_[1]; ($how = "fraction") if ($how eq "half"); my $message = ""; Echo("No data"), return unless ($this); Echo("The group \"$groups{$this}->{label}\" is frozen."), return if ($groups{$this}->{frozen}); return unless $groups{$this}->{is_xmu}; SWITCH: { # ifeffit's e0 (near peak of 1st derivative) ($how eq 'edge') and do { $groups{$this}->reset_e0($dmode); $message = "E0 set to Ifeffit's default (near the peak of the 1st derivative) for \"$groups{$this}->{label}\""; last SWITCH; }; # zero-crossing nearest to ifeffit's e0 ($how eq 'zero') and do { my %params = (e0 => $groups{$this}->{bkg_e0}, str =>'em2', zero_skip_plot => 1); cal_zero($this, \%params); $groups{$this}->make(bkg_e0=>$params{e0}, update_bkg=>1); $message = "E0 set to zero-crossing of second derivative for \"$groups{$this}->{label}\""; last SWITCH; }; # energy of the half edge step ($how eq 'fraction') and do { $top->Busy; $groups{$this}->e0_half_step($dmode, $config{bkg}{fraction}); $top->Unbusy; $message = "E0 set to a fraction of the edge step for \"$groups{$this}->{label}\""; last SWITCH; }; # tabulated atomic value ($how eq 'atomic') and do { Echo("Cannot fetch atomic e0 values."), return unless $absorption_exists; my ($z, $edge) = ($groups{$this}->{bkg_z}, $groups{$this}->{fft_edge}); my $en = Xray::Absorption->get_energy($z, $edge); $groups{$this}->make(bkg_e0=>$en, update_bkg=>1); $message = sprintf("E0 set to the atomic value for the %s edge of %s for \"$groups{$this}->{label}\"", $edge, $z); last SWITCH; }; }; project_state(0); set_properties(1, $this, 0); #autoreplot('e'); Echo($message) }; sub set_edges { my ($how, $which) = @_; my $remember = $current; my @list = &sorted_group_list; foreach my $g (@list) { next if (($which eq 'marked') and (not $marked{$g})); if ($how eq "peak") { set_edge_peak($g); next; }; set_edge($g, $how); }; my $descr = "Ifeffit's default"; $descr = "zero-crossing of second derivative" if ($how eq 'zero'); $descr = "a fraction of the edge step" if ($how eq 'fraction'); $descr = "the atomic value" if ($how eq 'atomic'); set_properties(1, $remember, 0); my $message = "Set E0 to $descr for $which groups."; Echo($message); }; sub set_edge_peak { my ($group) = @_; return 0 if not $groups{$group}->{is_xmu}; my $zpref = get_Z($config{bkg}{ledgepeak}); my $zthis = get_Z($groups{$group}->{bkg_z}); #Echo("Cannot set e0 to white line peak, the bkg->ledgepeak parameter is not set to an element symbol"), # return 0 if (not $zpref); Echo("Cannot set E0 to white line peak, \"$groups{$group}->{label}\" is frozen."), return 0 if ($groups{$group}->{frozen}); #Echo("Cannot set E0 to white line peak, \"$groups{$group}->{label}\" is not an L2 or L3 edge."), # return 0 if ($groups{$group}->{fft_edge} !~ /l[23]/i); #Echo("Cannot set E0 to white line peak, \"$groups{$group}->{label}\" is below the cutoff Z ($config{bkg}{ledgepeak}) for this algorithm"), # return 0 if ($zthis < $zpref); $top->Busy; set_edge($group, 'edge'); $groups{$group}->dispose("## computing derivative to set e0 to the white line peak\n", $dmode); $groups{$group}->dispose("set $group.yd = deriv($group.xmu)/deriv($group.energy)\n", $dmode); my @x = map {$_ + $groups{$group}->{bkg_eshift}} Ifeffit::get_array("$group.energy"); my @y = Ifeffit::get_array("$group.yd"); $groups{$group}->dispose("## arrays $group.energy and $group.yd were just slurped into Athena\n", $dmode); $groups{$group}->dispose("erase $group.yd\n", $dmode); my $e0index = 0; foreach my $e (@x) { last if ($e > $groups{$group}->{bkg_e0}); ++$e0index; }; my ($enear, $ynear) = ($x[$e0index], $y[$e0index]); my ($ratio, $i) = (1, 1); my ($above, $below) = (0,0); while (1) { # find points that bracket the zero crossing (($above, $below) = (0,0)), last unless (exists($y[$e0index + $i]) and $y[$e0index]); $ratio = $y[$e0index + $i] / $y[$e0index]; # this ratio is negative for a points bracketing the zero crossing ($above, $below) = ($e0index+$i, $e0index+$i-1); last if ($ratio < 0); ++$i; return 0 if ($i == 4000); # fail safe }; my $wlpeak = sprintf("%.3f", $x[$below] - ($y[$below]/($y[$above]-$y[$below])) * ($x[$above] - $x[$below])); $groups{$group}->make(bkg_e0=>$wlpeak); project_state(0); set_properties(1, $group, 0); Echo("E0 set to the peak of the white line for \"$groups{$group}->{label}\""); $top->Unbusy; return 1; }; #sub set_e0 { # Echo("No data"), return unless ($current); # $groups{$current}->make(bkg_e0=>$_[0], update_bkg=>1); # &set_properties(0, $current); # &Echo("E0 reset to the atomic value for the $_[2] edge of $_[1].") #}; sub tie_reference { Echo("No data!"), return unless $current; my ($n, @g) = (0, ()); foreach my $k (keys %marked) { if ($marked{$k}) { ++$n; push @g, $k; }; }; Error("You need exactly two marked groups to tie data and reference channel"), return unless ($n == 2); Echo("You cannot tie \"$groups{$g[0]}->{label}\". It's a frozen group."), return if $groups{$g[0]}->{frozen}; Echo("You cannot tie \"$groups{$g[1]}->{label}\". It's a frozen group."), return if $groups{$g[1]}->{frozen}; $groups{$g[0]} -> make(reference=>$g[1]); $groups{$g[1]} -> make(reference=>$g[0]); set_properties(1, $current, 0); project_state(0); }; ## refresh some display elements without calling set_properties ## again. also perform any chores that need attention as normal course ## of plotting. currently this is used to update the display of the ## edge step after redoing a background removal and to perform a ## memory check sub refresh_properties { if ($groups{$current}->{is_xmu}) { $widget{bkg_step} -> configure(-validate=>'none', -state=>'normal'); $widget{bkg_step} -> delete(qw/0 end/); $widget{bkg_step} -> insert(0, $groups{$current}->{bkg_step}); $widget{bkg_step} -> configure(-validate=>'key', -state=>($groups{$current}->{frozen}) ? 'disabled' : 'normal'); ## $widget{bkg_step} -> configure(-text=>sprintf "%.2f", $groups{$current}->{bkg_step}); }; my $memory_ok = $groups{$current}->memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; sub change_record { Echo("Change record type"); my $d = $top->DialogBox(-title => "Artemis: change record type", -buttons => ["mu(E)", "xanes", "norm(E)", "detector", "Cancel"], -popover => 'cursor'); my $how = $groups{$current}->{frozen} ? 'marked' : "this"; $d -> add('Radiobutton', -variable => \$how, -value => "this", -text => "Change record type of \"$groups{$current}->{label}\" to:", -font => $config{fonts}{large}, -foreground => $config{colors}{activehighlightcolor},) -> pack(-anchor=>'w'); $d -> add('Radiobutton', -variable => \$how, -value => "marked", -text => "Change record type of marked groups to:", -font => $config{fonts}{large}, -foreground => $config{colors}{activehighlightcolor},) -> pack(-anchor=>'w'); my $this = $d -> Show(); my $add = ""; Echo("Not changing record type"), return if ($this eq 'Cancel'); if ($how eq 'this') { Echo("Not changing record type, \"$groups{$current}->{label}\" is frozen."), return if ($groups{$current}->{frozen}); if ($this eq "mu(E)") { $groups{$current} -> make(is_xmu=>1, is_xanes=>0, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "xanes") { $groups{$current} -> make(is_xmu=>1, is_xanes=>1, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "norm(E)") { $groups{$current} -> make(is_xmu=>1, is_xanes=>0, is_nor=>1, not_data=>0, update_bkg=>1); } elsif ($this eq "detector") { $groups{$current} -> make(is_xmu=>0, is_xanes=>0, is_nor=>0, not_data=>1, update_bkg=>1); }; if ($groups{$current}->{reference}) { my $ref = $groups{$current}->{reference}; if ($this eq "mu(E)") { $groups{$ref} -> make(is_xmu=>1, is_xanes=>0, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "xanes") { $groups{$ref} -> make(is_xmu=>1, is_xanes=>1, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "norm(E)") { $groups{$ref} -> make(is_xmu=>1, is_xanes=>0, is_nor=>1, not_data=>0, update_bkg=>1); } elsif ($this eq "detector") { $groups{$ref} -> make(is_xmu=>0, is_xanes=>0, is_nor=>0, not_data=>1, update_bkg=>1); }; $add = " and reference"; }; Echo("Changed \"$groups{$current}->{label}\"$add to $this"); } elsif ($how eq 'marked') { foreach my $g (keys (%marked)) { next unless $marked{$g}; next if ($groups{$g}->{frozen}); if ($this eq "mu(E)") { $groups{$g} -> make(is_xmu=>1, is_xanes=>0, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "xanes") { $groups{$g} -> make(is_xmu=>1, is_xanes=>1, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "norm(E)") { $groups{$g} -> make(is_xmu=>1, is_xanes=>0, is_nor=>1, not_data=>0, update_bkg=>1); } elsif ($this eq "detector") { $groups{$g} -> make(is_xmu=>0, is_xanes=>0, is_nor=>0, not_data=>1, update_bkg=>1); }; if ($groups{$g}->{reference}) { my $ref = $groups{$g}->{reference}; if ($this eq "mu(E)") { $groups{$ref} -> make(is_xmu=>1, is_xanes=>0, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "xanes") { $groups{$ref} -> make(is_xmu=>1, is_xanes=>1, is_nor=>0, not_data=>0, update_bkg=>1); } elsif ($this eq "norm(E)") { $groups{$ref} -> make(is_xmu=>1, is_xanes=>0, is_nor=>1, not_data=>0, update_bkg=>1); } elsif ($this eq "detector") { $groups{$ref} -> make(is_xmu=>0, is_xanes=>0, is_nor=>0, not_data=>1, update_bkg=>1); }; }; }; Echo("Changed marked groups to $this"); }; set_properties(0, $current, 0); project_state(0); }; sub freeze { my $how = $_[0]; my $message; SWITCH: { ($how eq 'this') and do { # toggle this group my $verb = $groups{$current}->{frozen} ? 'Unfroze' : 'Froze'; ($groups{$current}->{frozen}) ? $groups{$current}->unfreeze : $groups{$current}->freeze; freeze_chores($current); $message = "$verb \"$groups{$current}->{label}\""; last SWITCH; }; ($how eq 'all') and do { # freeze all groups map {$groups{$_} -> freeze; freeze_chores($_)} (keys (%marked)); $message = "Froze all groups"; last SWITCH; }; ($how eq 'none') and do { # unfreeze all groups map {$groups{$_} -> unfreeze; freeze_chores($_)} (keys (%marked)); $message = "Unfroze all groups"; last SWITCH; }; ($how eq 'toggle') and do { # toggle all groups frozen-ness map {($groups{$_}->{frozen}) ? $groups{$_}->unfreeze : $groups{$_}->freeze; freeze_chores($_)} (keys (%marked)); $message = "Toggled frozenness of all groups"; last SWITCH; }; ($how eq 'marked') and do { # freeze marked groups map {$groups{$_}->freeze if $marked{$_}; freeze_chores($_) } (keys (%marked)); $message = "Froze marked groups"; last SWITCH; }; ($how eq 'unmarked') and do { # unfreeze marked groups map {$groups{$_}->unfreeze if $marked{$_}; freeze_chores($_) } (keys (%marked)); $message = "Unfroze marked groups"; last SWITCH; }; ($how =~ 'regex') and do { # freeze/unfreeze groups with labels matching regex my $regex = ""; my $what = ($how eq 'regex') ? 'Freeze' : 'Unfreeze'; my $label = "$what all groups matching this perl regular expression: "; my $dialog = get_string($dmode, $label, \$regex, \@regex_history); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Aborting regex matching."), return if ($regex =~ /^\s*$/); my $given = $regex; my $re; if ($config{general}{match_as} eq 'perl') { my $is_ok = eval '$re = qr/$regex/i'; Error("Oops! \"$regex\" is not a valid regular expression"), return unless $is_ok; } else { $regex = glob_to_regex($given); }; if ($how eq 'regex') { map { $groups{$_}->freeze if ($groups{$_}->{label} =~ /$regex/); freeze_chores($_)} keys %marked; } else { map { $groups{$_}->unfreeze if ($groups{$_}->{label} =~ /$regex/); freeze_chores($_)} keys %marked; }; push @regex_history, $given; $what = ($how eq 'regex') ? 'Froze' : 'Unfroze'; $message = "$what all groups matching /$given/"; last SWITCH; }; }; set_properties(1, $current, 0); project_state(0); Echo($message); }; ## this is always called *after* the group is (un)frozen sub freeze_chores { my $which = $_[0]; my @normal = (-fill => $config{colors}{foreground}, -font => $config{fonts}{med}); my @frozen = (-fill => $config{colors}{foreground}, -font => $config{fonts}{medit}); my $tag = $groups{$which}->{bindtag}; ## toggle the font for a group list entry for freezing/unfreezing if ($groups{$which}->{frozen}) { # make the text the frozen color $list -> itemconfigure($groups{$which}->{text}, @frozen); $list -> bind($tag, '<Any-Leave>'=>sub{my $this = shift; $this->itemconfigure('current', @frozen); Leave($this)}); } else { # make the text the normal color $list -> itemconfigure($groups{$which}->{text}, @normal); $list -> bind($tag, '<Any-Leave>'=>sub{my $this = shift; $this->itemconfigure('current', @normal); Leave($this)}); }; ## freeze/unfreeze the referent if ($groups{$which}->{reference}) { if ($groups{$which}->{frozen}) { $groups{$groups{$which}->{reference}} -> freeze; } else { $groups{$groups{$which}->{reference}} -> unfreeze; }; }; }; sub about_group { about_marked_groups({$current=>1}); }; sub about_marked_groups { my $r_marked = $_[0]; Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); my $message = q{}; my @list = sort {($list->bbox($groups{$a}->{text}))[1] <=> ($list->bbox($groups{$b}->{text}))[1]} (keys (%$r_marked)); foreach my $k (@list) { next unless ($$r_marked{$k}); $message .= "\n\n" . &identify_group($k); $message .= "\n\n" . &group_stats($k); $message .= "\n\n" . sprintf("epsilon_k=%.5f, epsilon_R=%.5f, recommended kmax=%.3f", $groups{$k}->chi_noise()); $message .= "\n\n" . &show_mu_str unless $groups{$k}->{is_merge}; $message .= "\n\n" . &nknots($k) if ($groups{$k}->{is_xmu} and not $groups{$k}->{is_xanes}); $message .= "\n\n" . &groupIndex($k); $message .= "\n\n" . "This group is tied to \"" . $groups{$groups{$k}->{reference}}->{label} . "\"" if $groups{$k}->{reference}; $message .= "\n\nThis groups is frozen.\n" if $groups{$k}->{frozen}; $message .= "\n\n" . "-" x 60; }; $message =~ s/^\n//; $message =~ s/-+$//; $message .= "\n\n"; my $dialog = $top -> DialogBox(-title => 'Athena: About groups', -buttons => [qw/OK/], -default_button => 'OK'); my $txt = $dialog -> Scrolled("ROText", -width=>60, -height=>12, -wrap=>'word', -scrollbars=>'oe', ) -> pack(-fill=>'y', -expand=>1); $txt -> Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); $txt -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); $txt -> insert('end', $message, 'text'); disable_mouse3($txt); my $response = $dialog->Show(); }; sub identify_group { Echo("No data"), return unless ($current); my $this = $_[0] || $current; my $message; my $group = $groups{$this}->{group}; my $label = "\"" . $groups{$this}->{label} . "\""; SWITCH: { my $what = ""; ($groups{$this}->{is_merge}) and ($what = " merged"); ($groups{$this}->{is_diff}) and ($what .= " difference"); ($groups{$this}->{is_pixel}) and ($what .= " pixel"); ($groups{$this}->{not_data}) and do { $message = "$label is a detector or peak fit record. It can be plotted only in energy."; last SWITCH; }; ($groups{$this}->{is_xanes}) and do { $message = "$label is a$what xanes record. It can be plotted only in energy."; last SWITCH; }; ($groups{$this}->{is_nor}) and do { $message = "$label is a$what normalized mu(E) record. It can be plotted in any space."; last SWITCH; }; ($groups{$this}->{is_bkg}) and do { $message = "$label is a$what background record. It can be plotted in any space."; last SWITCH; }; ($groups{$this}->{is_xmu}) and do { $message = "$label is a$what mu(E) record. It can be plotted in any space."; last SWITCH; }; ($groups{$this}->{is_chi}) and do { $message = "$label is a$what chi(k) record. It can be plotted in k-, R-, or q-space."; last SWITCH; }; ($groups{$this}->{is_rsp}) and do { $message = "$label is a$what chi(R) record. It can be plotted in R- or q-space."; last SWITCH; }; ($groups{$this}->{is_qsp}) and do { $message = "$label is a$what chi(q) record. It can be plotted only in q-space."; last SWITCH; }; }; ##Echo($message . " It's group name is \"" . $group . "\""); return $message . " It's group name is \"" . $group . "\""; }; sub group_stats { Echo("No data"), return unless ($current); my $this = $_[0] || $current; my $message; my $group = $groups{$this}->{group}; SWITCH: { ($groups{$this}->{not_data}) and do { my @x = Ifeffit::get_array($group.".energy"); $message = sprintf "This detector or peak fit record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_xanes}) and do { my @x = Ifeffit::get_array($group.".energy"); $message = sprintf "This xanes record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_nor}) and do { my @x = Ifeffit::get_array($group.".energy"); $message = sprintf "This normalized mu(E) record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_bkg}) and do { my @x = Ifeffit::get_array($group.".energy"); $message = sprintf "This background record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_xmu}) and do { my @x = Ifeffit::get_array($group.".energy"); $message = sprintf "This mu(E) record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_chi}) and do { my @x = Ifeffit::get_array($group.".k"); $message = sprintf "This chi(k) record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_rsp}) and do { my @x = Ifeffit::get_array($group.".r"); $message = sprintf "This chi(R) record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; ($groups{$this}->{is_qsp}) and do { my @x = Ifeffit::get_array($group.".q"); $message = sprintf "This chi(q) record has %d points from %.3f to %.3f", $#x+1, $x[0], $x[$#x]; last SWITCH; }; }; ##Echo($message); return $message; }; sub show_mu_str { my $mu_str = $groups{$current}->{mu_str}; $mu_str =~ s/$current\.//g; $mu_str =~ s/\(/( /g; $mu_str =~ s/\)/ )/g; ##Echo($groups{$current}->{label} . ": mu(E) was constructed from columns as: $mu_str"); return "mu(E) was constructed from columns as: $mu_str"; }; sub nknots { my $this = $_[0] || $current; my $kmin = $groups{$this}->{bkg_spl1}; my $kmax = $groups{$this}->{bkg_spl2}; my $deltak = $kmax - $kmin; my $nidp = int( 2 * $deltak * $groups{$this}->{bkg_rbkg} / PI ) + 1; my $label = $groups{$this}->{label}; return "\"$label\" uses $nidp spline knots (evenly spaced in k between $kmin and $kmax, inclusive)"; ##Echo("\"$label\" uses $nidp spline knots (evenly spaced in k between $kmin and $kmax, inclusive)"); }; sub groupIndex { my $i = 1; foreach my $g (&sorted_group_list) { return "\"$groups{$g}->{label}\" is item number $i in the groups list." if ($g eq $_[0]); ++$i; }; } sub sorted_group_list { my @list = sort {($list->bbox($groups{$a}->{text}))[1] <=> ($list->bbox($groups{$b}->{text}))[1]} (keys (%marked)); return @list; }; ## END OF GROUP OPERATIONS SUBSECTION ########################################################################################## ���������������������������������������������������������������������������������horae-071~svn536/athena_parts/file.pl���������������������������������������������������������������0000644�0001750�0001750�00000417455�11325701421�016601� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2010 Bruce Ravel ## ## This section of the code contains subroutines associated with ## reading in data and project files ## file reading wrapper... ## ## read from the command line? from the web? ## ## unless (($_[0] and -e $_[0]) or ($_[0] and $_[0] =~ /^http:/)) { sub read_file { my $get_many = $_[0] || 0; my $read_arg = $_[1] || 0; ($get_many =~ /HASH/) and ($get_many=0); $preprocess{ok} = 0; my $save_groupreplot = $config{general}{groupreplot}; $config{general}{groupreplot} = 'none'; my @data; if ($read_arg) { push @data, $read_arg; } elsif (($Tk::VERSION < 804) and ($get_many)) { @data = &get_file_list; } elsif ($Tk::VERSION < 804) { $data[0] = &get_single_file; } else { @data = &get_single_file; }; return unless ((@data) and ($data[0]) and ($data[0] !~ /^\s*$/)); $top -> Busy(-recurse=>1,); my ($raw, $cancel) = (undef, 0); #$prior_args = []; my ($first, $count) = ("", 1); my $errmsg; my $project_no_prompt = 0; DATA: foreach my $thisfile (@data) { next unless (($thisfile) and ($thisfile !~ /^\s*$/)); unless (-r $thisfile) { if (-e $thisfile) { $errmsg = "Could not read \"$thisfile\" (check permissions)"; $top -> Dialog(-bitmap => 'error', -text => $errmsg, -title => 'Athena: Error reading file', -buttons => ['OK'], -default_button => "OK" ) -> Show(); Error($errmsg); } else { $errmsg = "Could not read \"$thisfile\" (file does not exist)"; $top -> Dialog(-bitmap => 'error', -text => $errmsg, -title => 'Athena: Error reading file', -buttons => ['OK'], -default_button => "OK" ) -> Show(); Error($errmsg); }; $cancel = 1; next DATA }; Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); ##print $zip->read($thisfile), $/; my $is_zipstyle = ($zip->read($thisfile) == AZ_OK) ? 1 : 0; my $is_artemis = ($is_zipstyle) ? $zip->membersMatching(/HORAE/) : 0; ##print "$thisfile|$is_zipstyle|$is_artemis\n"; undef $zip; Archive::Zip::setErrorHandler( undef ); if ($is_artemis) { $errmsg = "Oops! $thisfile seems to be an Artemis project file."; $top -> Dialog(-bitmap => 'error', -text => $errmsg, -title => 'Athena: Error reading file', -buttons => ['OK'], -default_button => "OK" ) -> Show(); Error($errmsg); $cancel = 1; next DATA; }; if ($is_zipstyle) { $errmsg = "$thisfile is not a valid data file."; $top -> Dialog(-bitmap => 'error', -text => $errmsg, -title => 'Athena: Error reading file', -buttons => ['OK'], -default_button => "OK" ) -> Show(); Error($errmsg); $cancel = 1; next DATA; }; # does this one have mac line-endings? # my $was_mac = $groups{"Default Parameters"} -> # fix_mac($thisfile, $stash_dir, lc($config{general}{mac_eol}), $top); # Echo("\"$thisfile\" had Macintosh EOL characters and was skipped."), next DATA if ($was_mac eq '-1'); # Echo("\"$thisfile\" had Macintosh EOL characters and was fixed.") if ($was_mac eq '1'); my $is_record = (Ifeffit::Files->is_record($thisfile)); my ($is_mac, $tempfile) = (0, q{}); if (not $is_record) { local( $/, *FH ) ; open( FH, $thisfile ) or die "sudden flaming death\n"; my $snarf = <FH>; close(FH); if (($snarf !~ m{SSRL\s+\-?\s+EXAFS Data Collector}) and ($snarf =~ m{\r(?!\n)})) { # this matches Mac EOL but not Windows Echo("Correcting Mac line termination for $thisfile"); $tempfile = File::Spec->catfile($stash_dir, "unmacify_".basename($thisfile)); $snarf =~ s{\r(?!\n)}{\n}g; open TF, ">",$tempfile; print TF $snarf; close TF; $is_mac = 1; }; }; my $thisfile_notmac = ($is_mac) ? $tempfile : $thisfile; my @foo = %marked; my $empty = $#foo; my $safe_message_issued = 0; my %stash; my %map; if ($is_record) { my $fname = $thisfile_notmac; my %group_map = (); my ($imported, $total) = (0,0); my $frame = examine_project($fname, \%group_map, \$cancel, \$project_no_prompt); ($frame == 0) or $frame -> waitWindow(); last DATA if ($cancel); my $nrecords = 0; $reading_project = 1; ##open R, $fname or die "Could not open $thisfile_notmac as a record or project\n"; my $gz = gzopen($fname, "rb") or die "could not open $fname as an Athena project\n"; my $line; use vars qw($old_group @args @x @y @journal @stddev @i0 %foo); while ($gz->gzreadline($line) > 0) { next if ($line =~ /^\s*\#/); next if ($line =~ /^\s*$/); next if ($line =~ /^\s*1/); #if ($is_windows) { if ($always_false) { ## eval each line directly -- NOT SAFE!! Echo("Reading project file with direct evaluations") unless $safe_message_issued; $safe_message_issued = 1; WINDOWS: { ($line =~ /^\@journal/) and do { eval $line; foreach (@journal) { $notes{journal} -> insert('end', $line."\n", "text"); }; last WINDOWS; }; ($line =~ /^\%plot_features/) and do { (my $this = $line) =~ s/^\%plot_features/\%foo/; eval $this; foreach my $k (keys %foo) { next unless ($k =~ /[ekqr]((_\w+)|(m(ax|in)))/); $plot_features{$k} = $foo{$k}; }; ($plot_features{e_marked} = 'n') if ($plot_features{e_marked} eq 'd'); last WINDOWS; }; ($line =~ /^\@indicator/) and do { (my $this = $line) =~ s/^\@indicator\s+=\s+//; my @indic = eval $this; foreach (1 .. $#indic) { $indicator[$_]->[1] = $indic[$_]->[1]; $indicator[$_]->[2] = $indic[$_]->[2]; }; #print Data::Dumper->Dump([\@indicator], [qw/indicator/]); last WINDOWS; }; ($line =~ /^\%lcf_data/) and do { eval $line; last WINDOWS; }; ($line =~ /^\$old_group/) and do { eval $line; last WINDOWS; }; ($line =~ /^\@args/) and do { eval $line; last WINDOWS; }; ($line =~ /^\@x/) and do { eval $line; last WINDOWS; }; ($line =~ /^\@y/) and do { eval $line; last WINDOWS; }; ($line =~ /^\@stddev/) and do { eval $line; last WINDOWS; }; ($line =~ /^\@i0/) and do { eval $line; last WINDOWS; }; (($line =~ /^\[record\]/) or ($line =~ /^\&read_record/)) and do { my $memory_ok = $groups{"Default Parameters"} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 1); Echo ("Out of memory in Ifeffit"), last DATA if ($memory_ok == -1); my $gp = &read_record(0, $fname, $old_group, \@args, \@x, \@y, \@stddev, \@i0); $map{$old_group} = $gp; $first ||= $gp; ++$nrecords; $old_group = ""; @args = (); @x = (); @y = (); @journal = (); @stddev = (); @i0 = (); %foo = (); last WINDOWS; }; 1; }; } else { ## read each line in a Safe compartment Echo("Reading project file in a safe compartment") unless $safe_message_issued; $safe_message_issued = 1; my $cpt = new Safe; NOT_WINDOWS: { ($line =~ /^\@journal/) and do { @ {$cpt->varglob('journal')} = $cpt->reval($line); @journal = @ {$cpt->varglob('journal')}; foreach (@journal) { $notes{journal} -> insert('end', $_."\n", "text"); }; last NOT_WINDOWS; }; ($line =~ /^\%plot_features/) and do { $line =~ s{^\%}{\@}; @ {$cpt->varglob('plot_features')} = $cpt->reval($line); my @list = @ {$cpt->varglob('plot_features')}; while (@list) { # only set the things in the plot my ($k, $v) = (shift @list, shift @list); # options area next unless ($k =~ /[ekqr]((_\w+)|(m(ax|in))|w)/); $plot_features{$k} = $v; }; ($plot_features{e_marked} = 'n') if ($plot_features{e_marked} eq 'd'); delete $plot_features{project}; last NOT_WINDOWS; }; ($line =~ /^\@indicator/) and do { @ {$cpt->varglob('indicator')} = $cpt->reval($line); my @indic = @ {$cpt->varglob('indicator')}; foreach (1 .. $#indic) { $indicator[$_]->[1] = $indic[$_]->[1]; $indicator[$_]->[2] = $indic[$_]->[2]; }; #print Data::Dumper->Dump([\@indicator], [qw/indicator/]); last NOT_WINDOWS; }; ($line =~ /^\%lcf_data/) and do { my $this = $line; my $regex = join("|", (keys %map)); #print $regex; $this =~ s/\b($regex)\b/$map{$1}/g; % {$cpt->varglob('lcf_data')} = $cpt->reval($this); %lcf_data = % {$cpt->varglob('lcf_data')}; last NOT_WINDOWS; }; ($line =~ /^\$old_group/) and do { $ {$cpt->varglob('old_group')} = $cpt->reval($line); $old_group = $ {$cpt->varglob('old_group')}; last NOT_WINDOWS; }; ($line =~ /^\@args/) and do { @ {$cpt->varglob('args')} = $cpt->reval($line); @args = @ {$cpt->varglob('args')}; last NOT_WINDOWS; }; ($line =~ /^\@x/) and do { @ {$cpt->varglob('x')} = $cpt->reval($line); @x = @ {$cpt->varglob('x')}; last NOT_WINDOWS; }; ($line =~ /^\@y/) and do { @ {$cpt->varglob('y')} = $cpt->reval($line); @y = @ {$cpt->varglob('y')}; last NOT_WINDOWS; }; ($line =~ /^\@stddev/) and do { @ {$cpt->varglob('stddev')} = $cpt->reval($line); @stddev = @ {$cpt->varglob('stddev')}; last NOT_WINDOWS; }; ($line =~ /^\@i0/) and do { @ {$cpt->varglob('i0')} = $cpt->reval($line); @i0 = @ {$cpt->varglob('i0')}; last NOT_WINDOWS; }; (($line =~ /^\[record\]/) or ($line =~ /^\&read_record/)) and do { ++$total; last NOT_WINDOWS if not $group_map{$old_group}; # from examine_project ++$imported; my $memory_ok = $groups{"Default Parameters"} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 1); Echo ("Out of memory in Ifeffit"), last DATA if ($memory_ok == -1); my $gp = read_record(0, $fname, $old_group, \@args, \@x, \@y, \@stddev, \@i0); $map{$old_group} = $gp; $first ||= $gp; ++$nrecords; $old_group = ""; @args = (); @x = (); @y = (); @journal = (); @stddev = (); @i0 = (); %foo = (); last NOT_WINDOWS; }; 1; }; }; }; $reading_project = 0; $gz->gzclose(); ##close R; unless ($nrecords) { $top->Unbusy; Echo("The project file \"$fname\" contained no records."); return; }; my $complete = ($total == $imported); &push_mru($thisfile, 1, 1, $complete); project_state(1) if ($empty == -1); &set_properties(1, $first||$current, 0); SWITCH: { ($groups{$first}->{is_xmu}) and do { &plot_current_e; last SWITCH; }; ($groups{$first}->{is_chi}) and do { my $str = sprintf('k%1d', $plot_features{kw}); #$groups{$first}->{fft_kw}); &plot_current_k; last SWITCH; }; }; ## foreach my $g (keys %groups) { ## next if ($g eq "Default Parameters"); ## print $groups{$g}->{group}, " ", $groups{$g}->{old_group}, "\n"; ## }; ## restore purple mark buttons and fix up background standards, ## reference channels, and lcf standards foreach my $k (keys %groups) { next if ($k eq "Default Parameters"); ## mu_str if (exists($groups{$k}->{mu_str}) and $groups{$k}->{is_proj}) { my $mustr = $groups{$k}->{mu_str}; my $old = $groups{$k}->{old_group}; $mustr =~ s/\b$old\b/$k/g; $groups{$k}->MAKE(mu_str=>$mustr); }; ## mark buttons if (exists($groups{$k}->{project_marked}) and $groups{$k}->{project_marked}) { $marked{$k} = 1; $groups{$k}->{checkbutton} -> select; }; ## background standards unless ((exists $groups{$k}->{bkg_stan}) and ($groups{$k}->{bkg_stan} eq 'None')) { STAN: foreach my $kk (keys %groups) { next if ($kk eq "Default Parameters"); ##print join(" ", $k, $groups{$k}->{bkg_stan}, $kk, $groups{$kk}->{old_group}), $/; if ((exists $groups{$k}->{bkg_stan}) and (exists $groups{$kk}->{old_group}) and ($groups{$k}->{bkg_stan} eq $groups{$kk}->{old_group})) { $groups{$k}->MAKE(bkg_stan=>$kk); last STAN; }; }; }; ## reference channels if ($groups{$k}->{reference}) { my $found = 0; INNER: foreach my $o (keys %groups) { next if ($o eq "Default Parameters"); next if ($o eq $k); next unless exists $groups{$o}->{old_group}; if ((exists $groups{$k}->{reference}) and (exists $groups{$o}->{old_group}) and ($groups{$k}->{reference} eq $groups{$o}->{old_group})) { $groups{$k}->MAKE(reference=>$o); $found = 1; last INNER; }; }; $groups{$k}->MAKE(reference=>0) if ((not $found) and ## in case of partial project import (not exists($groups{$groups{$k}->{reference}}))); # already in project }; ## linear combination fitting standards if ($groups{$k}->{lcf_fit}) { my @keys = (); foreach my $kk (&sorted_group_list) { ($groups{$kk}->{is_xmu} or $groups{$kk}->{is_chi}) and push @keys, $kk; }; LCF: foreach my $o (keys %groups) { next if ($o eq "Default Parameters"); next if ($o eq $k); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next unless (exists $groups{$k}->{"lcf_standard$i"}); next if ($groups{$k}->{"lcf_standard$i"} eq 'None'); next unless (exists $groups{$o}->{old_group}); if ($groups{$k}->{"lcf_standard$i"} eq $groups{$o}->{old_group}) { my $ii = 0; foreach my $ke (@keys) { # find the index of this standard ++$ii; last if ($ke eq $o); }; $groups{$k}->MAKE("lcf_standard$i" => $o, "lcf_standard_lab$i" => $ii . ": " . $groups{$o}->{label}); }; if ((exists $groups{$k}->{"lcf_standard$i"}) and (not exists $groups{$o}->{old_group})) { $groups{$k}->MAKE("lcf_standard$i" => 'None', "lcf_standard_lab$i" => '0: None', "lcf_e0$i" => 0, "lcf_e0val$i" => 0, "lcf_value$i" => 0, ); }; ##print "$i ", $groups{$k}->{label}, " ", $groups{$k}->{"lcf_standard_lab$i"}, $/; }; }; }; }; foreach my $o (keys %stash) { foreach my $k (%groups) { next unless (exists $groups{$k}->{old_group}); next unless ($groups{$k}->{old_group} eq $o); $lcf_data{$k} = $stash{$o}; }; # my @order = map { $map{$_} } @{ $stash{$o}{order} }; # $stash{$o}{order} = \@order; # my @results = @ {$stash{$o}{results}}; # my @fixed; # foreach my $r (@results) { # my $r->[0] # }; }; } else { #my $foo = $thisfile_notmac; ($raw, $prior_string) = read_raw($thisfile_notmac, $thisfile, $prior_string, $prior_args, \$cancel, \$count); ($raw == 0) or $raw -> waitWindow(); last DATA if ($cancel); ++$count; $top->update; }; }; ## unset extra import features #$rebin{do_rebin} = 0; $preprocess{standard} ||= 'None'; #$preprocess{mark_do} = 0; #$preprocess{trun_do} = 0; #$preprocess{deg_do} = 0; $preprocess{raised} ||= "reference"; $rebin{titles} = []; $preprocess{titles} = []; section_indicators(); $top->Unbusy, return if $cancel; $current and &set_properties(1, $first||$current,0); $config{general}{groupreplot} = $save_groupreplot; # finally adjust the view if (exists($groups{$current}->{text})) { my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); }; $top->Unbusy; }; ## fetch a list of files using FileSelect sub get_file_list { ## read from the command line? from the web? ## unless (($_[0] and -e $_[0]) or ($_[0] and $_[0] =~ /^http:/)) { require Cwd; my $path = $current_data_dir || Cwd::cwd; my $FSel = $top->FileSelect(-title => 'Athena: open MANY data files', -width => 40, -directory=>$path); $FSel -> configure(-selectmode=>'extended'); my @data = $FSel->Show; return sort @data; }; ## fetch a single file using getOpenFile sub get_single_file { ## read from the command line? from the web? ## unless (($_[0] and -e $_[0]) or ($_[0] and $_[0] =~ /^http:/)) { require Cwd; #local $Tk::FBox::a; #local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $types = [['All Files', '*'], ['data files', ['.dat', '.xmu']], ['chi(k) files', '.chi'], ['Athena project files', '.prj'], ]; if ($Tk::VERSION > 804) { my $file = $top -> getOpenFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -multiple => 1, -title => "Athena: Open one or more data files"); $file ||= []; return sort @$file; } else { my $file = $top -> getOpenFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Athena: Open a SINGLE data file"); $file ||= q{}; return $file; }; }; sub read_demo { require Cwd; #local $Tk::FBox::a; #local $Tk::FBox::b; my $path = $groups{"Default Parameters"} -> find('athena', 'demos'); my $types = [['Athena project files', '.prj'], ['All Files', '*'], ]; my $file = scalar $top -> getOpenFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -multiple => 0, -title => "Athena: Open a demo project"); if ($file) { read_file(0,$file); raise_palette('journal'); }; }; ## read a file as raw data. This means to prompt for column selection. sub read_raw { my $red = $config{colors}{single}; my ($data, $orig, $prior_string, $prior_args, $r_cancel, $rcount) = @_; my $count = $$rcount; ## look at first file in list to see ## if this is a record or raw dat my $memory_ok = $groups{"Default Parameters"} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 1); Echo ("Out of memory in Ifeffit"), return (-1, $prior_string) if ($memory_ok == -1); ## bad things happen if the data file name is longer than 128 ## characters. when this happens, transfer the file to the stash ## directory so ifeffit can read it from there. if the filename is ## not too long, then $stash and $data will be the same my $stash = $data; my $is_binary = 0; PLUGINS: foreach my $p (sort {$a cmp $b} @plugins) { next PLUGINS unless $plugin_params{$p}{_enabled}; if (eval "Ifeffit::Plugins::Filetype::Athena::$p->is('$data')") { Echo("$data seems to be a $p data file."); $stash = eval "Ifeffit::Plugins::Filetype::Athena::$p->fix('$data', '$stash_dir', \$top, \$plugin_params{$p});"; if (not $stash) { $$r_cancel = 1; set_status(0); Echo("$data could not be read as a $p data file."); return (0, $prior_string); }; my $file = $groups{"Default Parameters"} -> find('athena', 'plugins'); tied( %plugin_params )->WriteConfig($file); eval "\$is_binary = \$Ifeffit::Plugins::Filetype::Athena::${p}::is_binary"; last PLUGINS; }; }; if ($stash =~ /\#/) { my ($nme, $pth, $suffix) = fileparse($stash); $nme =~ s/\#//g; my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); copy($stash, $new); $stash = $new; }; if (length($stash) > 127) { my ($nme, $pth, $suffix) = fileparse($stash); my $new = File::Spec->catfile($stash_dir, $nme); ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); copy($stash, $new); $stash = $new; }; my %label_map = (e=>'mu(E)', n=>'norm(E)', k=>'chi(k)', d=>'detector', x=>'xmu.dat', c=>'chi.dat', a=>'xanes(E)'); my ($name, $pth, $suffix) = fileparse($data, qw(\. \.dat \.chi \.xmu)); my $databox; #my $group = $name; my $group = $name.$suffix; my $label; ($group, $label) = group_name($group); ##$groups{$current} -> dispose("read_data(file=\"$data\", group=$group)\n", $dmode); my $is_xmudat = Ifeffit::Files->is_xmudat($stash, $top); my $is_pixel = ($config{pixel}{do_pixel_check}) ? Ifeffit::Files->is_pixel($stash) : 0; my $is_xanes = 0; ($is_xanes = Ifeffit::Files->is_xanes($stash, 100)) if $config{xanes}{cutoff}; if ($stash ne $data) { $groups{"Default Parameters"} -> dispose("## actual file: $data\n"); $groups{"Default Parameters"} -> dispose("## transfered to stash file: $stash\n"); }; $groups{"Default Parameters"} -> dispose("\n## Reading a data file in the column selection dialog\n"); if ($is_xmudat) { $groups{"Default Parameters"} -> dispose("read_data(file=\"$stash\", group=$group, type=xmu.dat, no_sort)\n", $dmode); } else { $groups{"Default Parameters"} -> dispose("read_data(file=\"$stash\", group=$group, no_sort)\n", $dmode); }; unless (Ifeffit::Files->is_datafile) { $top -> Dialog(-bitmap => 'error', -text => "\`$data\' could not be read by ifeffit as a data file", -title => 'Athena: Error reading file', -buttons => ['OK'], -default_button => "OK" ) -> Show(); ## delete title lines from ifeffit for $group $$r_cancel = 0; set_status(0); return (0, $prior_string); }; my $str = &column_string; my $suff = (split(" ", $str))[0]; $groups{"Default Parameters"} -> dispose("set ___n = npts($group.$suff)", $dmode); my $nn = Ifeffit::get_scalar("___n"); if ($nn <= $config{general}{minpts}) { $top -> Dialog(-bitmap => 'error', -text => "\`$data\' has fewer than " . $config{general}{minpts} . " data points.", -title => 'Athena: Error reading file', -buttons => ['OK'], -default_button => "OK" ) -> Show(); ## delete title lines from ifeffit for $group $$r_cancel = 0; set_status(0); --$count; return (0, $prior_string); }; &push_mru($orig, 1); ## the heuristic for deciding if the interpretation of the columns ## has changed is the value of ifeffit's column_label variable. I ## presume that if this is unchanged between successive files, then ## I can interpret the columns identically. This is a decent ## heuristic for data with labeled columns, but can be trouble for ## unlabeled columns. In that case, the arrays are called $group.1, ## $group.2, etc. my $col_string = &column_string; ## this is trouble -- need to know difference between one file and many files if (($count > 1) and ($col_string eq $prior_string)) { construct_xmu(0, $group, $label, $data, $stash, $prior_args); return (0, $col_string); }; ## If the column lables are different, then go ahead and set up the ## column selection palette... my @cols = split(" ", $col_string); my $raw = $top->Toplevel(-class=>'horae'); $raw -> geometry($1) if $colsel_geometry =~ /([-+]\d+[-+]\d+)/; $raw -> title('Athena: data columns'); $raw -> protocol(WM_DELETE_WINDOW => sub{$colsel_geometry = $raw->geometry; $$r_cancel = 1; $raw->destroy; return (-1, $prior_string)}); $raw -> packPropagate(1); $raw -> bind('<Control-q>' => sub{$colsel_geometry = $raw->geometry; $$r_cancel = 1; $raw->destroy; return (-1, $prior_string)}); $raw -> bind('<Control-d>' => sub{$colsel_geometry = $raw->geometry; $$r_cancel = 1; $raw->destroy; return (-1, $prior_string)}); my ($fnlabel, $enlabel, $unlabel); my $grey= '#9c9583'; my $active_color = $config{colors}{activehighlightcolor}; ##my $preproc_state = (scalar(keys %groups) == 1) ? 'disabled' : 'normal'; my $preproc_state = 'normal'; my $preproc_number = scalar(keys %groups); #($preproc_state = 'disabled') if ($current eq "Default Parameters"); my ($energy, %numerator, %denominator, $mustr, $enstr, %widg, %reference); my ($j, $do_ln, $invert, $multi, $xmustring, $space, $space_label, $evkev, $sort, $sorted) = (1, 0, 0, 0, "1", 'e', "mu(E)", 'ev', 1, ""); %reference = (numerator=>0, denominator=>0, ln=>1, same=>1); ## build a grid of radio and check ## buttons for selecting columns from ## which to construct mu(E) my $left = $raw -> Frame() -> pack(-side=>'left', -anchor=>'n'); my $right = $raw -> Frame() -> pack(-side=>'right', -anchor=>'n', -expand=>1, -fill=>'both'); ($widg{left}, $widg{right}, $widg{raw}) = ($left, $right, $raw); my $fr = $left -> Scrolled('Pane', -relief=>'groove', -borderwidth=>2, -gridded=>'xy', -scrollbars=>'os', -sticky => 'we',) -> pack(-expand=>1, -fill=>'x'); $fr->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $fr -> Label(-text=>' ', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e'); $fr -> Label(-text=>'Energy', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $fr -> Label(-text=>'Numerator', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $fr -> Label(-text=>'Denominator', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>0, -sticky=>'e'); my @toss; ## regexes that attempt to recognize common labels for the i0, it, and if ## channels my %re = (i0 => $config{general}{i0_regex}, it => $config{general}{transmission_regex}, if => $config{general}{fluorescence_regex}, ); if ($config{general}{match_as} eq 'glob') { $re{i0} = glob_to_regex($config{general}{i0_regex}); $re{it} = glob_to_regex($config{general}{transmission_regex}); $re{if} = glob_to_regex($config{general}{fluorescence_regex}); }; my %parts = (0=>0, t=>0, f=>0); ## $Data::Dumper::Indent = 2; ## print Data::Dumper->Dump([$prior_args],[qw(*prior_args)]); ## $Data::Dumper::Indent = 0; my $match = 0; foreach (@cols) { my $this = $group.".".$_; ($numerator{$this}, $denominator{$this}) = (0,0); if ($$prior_args{old}) { # check to see if column labels are # the same as the previous group my $old = $$prior_args{old}; $old = (split(/\./, $old))[0]; ## the keys of the hashes are of the form ## group.col rather than just col (my $that = $this) =~ s/$group/$old/; ($energy = $this) if ($that eq $$prior_args{old}); $numerator{$this} = $$prior_args{numerator}->{$that} || 0; $denominator{$this} = $$prior_args{denominator}->{$that} || 0; $match += $numerator{$this} + $denominator{$this}; ($reference{numerator} = $this) if ($$prior_args{ref}->{numerator} eq $that); ($reference{denominator} = $this) if ($$prior_args{ref}->{denominator} eq $that); }; $fr -> Label(-text=>$_) -> grid(-row=>0, -column=>$j); my $jj = $j; # need a counter that is scoped HERE $fr -> Radiobutton(-variable=>\$energy, -value=>$this, -selectcolor=>$red, -command => sub{ $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); $sort=$jj; }) -> grid(-row=>1, -column=>$j,); $fr -> Checkbutton(-variable=>\$numerator{$this}, -selectcolor=>$red, -command=> sub{ $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); my $sum = 0; foreach my $v (values %numerator) {$sum += $v}; $widg{multi} -> configure(-state=>($sum > 1)?'normal':'disabled'); }) -> grid(-row=>2, -column=>$j,); $fr -> Checkbutton(-variable=>\$denominator{$this}, -selectcolor=>$red, -command=> sub{ $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy) }) -> grid(-row=>3, -column=>$j,); ++$j; }; ## $match>0 means that the columns used in the last imported file match this ## file. If there is no match, then need to rely upon the regexes for ## i0, it, if #if ($match) { if ($col_string eq $prior_string) { $do_ln = $$prior_args{do_ln} || 0; $invert = $$prior_args{invert} || 0; $space = $$prior_args{space} || 'e'; $space_label = $label_map{$space}; $evkev = $$prior_args{evkev} || 'ev'; $sort = $$prior_args{sort} || 1; $multi = $$prior_args{multi} || 0; %reference = (numerator => $reference{numerator} || $$prior_args{ref}{numerator} || 0, denominator => $reference{denominator} || $$prior_args{ref}{denominator} || 0, ln => $$prior_args{ref}->{ln}, same => $$prior_args{ref}->{same}, ); $sorted = $$prior_args{sorted} || ""; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); } else { ## reset all the preprocessing stuff if this one is different $rebin{do_rebin} = 0; $preprocess{standard} = 'None'; $preprocess{mark_do} = 0; $preprocess{trun_do} = 0; $preprocess{deg_do} = 0; $preprocess{raised} = 'reference'; %reference = (numerator=>0, denominator=>0, ln=>1, same=>1); $$prior_args{evkev} = 'ev'; foreach (@cols) { my $this = $group.".".$_; (/^(e|en|energy)/i) and ($energy = $this); (/^[Kk]$/) and ($energy = $this); (/$re{i0}/i) and ($parts{0} = $this); if (/$re{it}/i) {$parts{t} = $this} elsif (/$re{if}/i) {$parts{f} = $this}; }; $energy ||= $group.".".$cols[0]; # set it if not already set if ($parts{t}) { $denominator{$parts{t}} = 1; ($parts{0}) and ($numerator{$parts{0}} = 1); $do_ln = 1; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); } elsif ($parts{f}) { $numerator{$parts{f}} = 1; ($parts{0}) and ($denominator{$parts{0}} = 1); $do_ln = 0; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); } }; $energy ||= $group.".".$cols[0]; # set it if not already set if ($#cols == 1) { # mu(E) or chi(k) data $$prior_args{evkev} = 'ev'; $numerator{$group.".".$cols[1]} = 1; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); } elsif (($#cols == 3) and ($cols[1] eq 'chi')) { # probably a chi.dat file $numerator{$group.".".$cols[1]} = 1; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); } elsif ($is_xmudat) { $$prior_args{evkev} = 'ev'; $numerator{"$group.mu"} = 1; $energy = $group.".".$cols[0]; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy); }; ## try to guess if this is chi(k) data. if (($#cols == 3) and ($cols[1] eq 'chi')) { ($space, $space_label, $evkev) = ('c', 'chi.dat', 'ev'); } elsif (($cols[0] eq 'k') or ($cols[1] =~ /chi/)) { ($space, $space_label, $evkev) = ('k', 'chi(K)', 'ev'); } elsif ($is_xmudat) { ($space, $space_label, $evkev) = ('x', 'xmu.dat', 'ev'); } elsif ($is_pixel) { ($space, $space_label, $evkev) = ('e', 'mu(E)', 'pixel'); (($space, $space_label) = ('a','xanes(E)')) if $is_xanes; } else { (($space, $space_label) = ('a','xanes(E)')) if $is_xanes; my @cols = split(" ", $col_string); my @en = Ifeffit::get_array("$group.$cols[0]"); ($#en > 0) || (@en = Ifeffit::get_array($group.'.1')); $evkev = ($en[0] < 100) ? 'kev' : 'ev'; }; $space ||= 'm'; # fall back $space_label = $label_map{$space}; $evkev ||= 'ev'; ## Formulas $fr = $left -> Frame(-relief=>'flat', -borderwidth=>0,) -> pack(-expand=>1, -fill=>'x'); ## take the natural log? $fr -> Checkbutton(-text=>"Natural log", -variable=>\$do_ln, -selectcolor=>$red, -onvalue=>1, -command=> sub{ $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy) }) -> pack(-side=>'left', -anchor=>'w'); $widg{multi} = $fr -> Checkbutton(-text=>"Save each channel as a group", -variable=>\$multi, -selectcolor=>$red, -onvalue=>1, -offvalue=>0, -state=>'disabled') -> pack(-side=>'right', -anchor=>'w'); $fr = $left -> Frame(-relief=>'flat', -borderwidth=>0,) -> pack(-pady=>2, -expand=>1, -fill=>'x'); $fr -> Checkbutton(-text=>"Negate", -variable=>\$invert, -selectcolor=>$red, -onvalue=>1, -command=> sub{ $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy) }) -> pack(-side=>'left', -anchor=>'w'); $fr -> Button(-text=>"Replot", -borderwidth=>1, -command=>sub{make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy)}, ) -> pack(-side=>'right', -anchor=>'w'); $fr = $left -> Frame(-relief=>'flat', -borderwidth=>0,) -> pack(-pady=>2, -expand=>1, -fill=>'x'); $enlabel = $fr -> Label(-text=>"Energy:", -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left', -padx=>2); $enstr = $fr -> Label(-textvariable=>\$energy, -justify=>'left') -> pack(-side=>'left', -padx=>2, -expand=>1, -fill=>'x', -anchor=>'w'); $fr = $left -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-pady=>2, -expand=>1, -fill=>'x'); $fnlabel = $fr -> Label(-text=>($is_xmudat) ? "theory:" : "mu(E):", -foreground=>$config{colors}{activehighlightcolor}, -width=>6) -> pack(-side=>'left', -padx=>2); $mustr = $fr -> Scrolled("Entry", -text=>\$xmustring, -justify=>'left', -width=>35, (($Tk::VERSION >= 804) ? (-disabledforeground=>$config{colors}{foreground}) : ()), -state=>'disabled') -> pack(-side=>'left', -padx=>2, -expand=>1, -fill=>'x'); $mustr->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $fr = $left -> Frame(-relief=>'flat', -borderwidth=>2, -height=>2) -> pack(-pady=>2, -expand=>1, -fill=>'x'); my $frm = $left -> Frame(-relief=>'flat', -borderwidth=>2) -> pack(-pady=>2, -expand=>1, -fill=>'x'); ## -> grid(-row=>5, -column=>0, -sticky=>'ew', -columnspan=>$#cols+2); ## choose the data type (mu || norm || chi || xmu.dat || chi.dat || detector) my $f1 = $frm -> Frame() -> pack(-side=>'top', -expand=>1, -fill=>'x'); #my $f2 = $frm -> Frame() -> pack(-side=>'bottom', -expand=>1, -fill=>'x'); $f1 -> Label(-text=>'Data type: ', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); my $om = $f1 -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable=>\$space_label, -width=>7) -> pack(-side=>'left'); $om ->command(-label=>'mu(E)', -command=>sub{$space='e'; $space_label='mu(E)'; $widg{evkev}->configure(-state=>'normal'); #$widg{pre}->configure(-state=>$preproc_state); $enlabel -> configure(-text=>'Energy:'); $fnlabel -> configure(-text=>'mu(E):'); $unlabel -> configure(-foreground=>$active_color); }); $om ->command(-label=>'norm(E)', -command=>sub{$space='n'; $space_label='norm(E)'; $widg{evkev}->configure(-state=>'normal'); #$widg{pre}->configure(-state=>$preproc_state); $enlabel -> configure(-text=>'Energy:'); $fnlabel -> configure(-text=>'norm(E):'); $unlabel -> configure(-foreground=>$active_color); }); $om ->command(-label=>'xanes(E)', -command=>sub{$space='a'; $space_label='xanes(E)'; $widg{evkev}->configure(-state=>'normal'); #$widg{pre}->configure(-state=>$preproc_state); $enlabel -> configure(-text=>'Energy:'); $fnlabel -> configure(-text=>'mu(E):'); $unlabel -> configure(-foreground=>$active_color); }); $om ->command(-label=>'chi(k)', -command=>sub{$space='k'; $space_label='chi(k)'; $widg{evkev}->configure(-state=>'disabled'); #$widg{pre}->configure(-state=>'disabled'); $enlabel -> configure(-text=>'wavenumber:'); $fnlabel -> configure(-text=>'chi(k):'); $unlabel -> configure(-foreground=>$grey); }); $om ->command(-label=>'detector', -command=>sub{$space='d'; $space_label='detector'; $widg{evkev}->configure(-state=>'normal'); #$widg{pre}->configure(-state=>$preproc_state); $enlabel -> configure(-text=>'Energy:'); $fnlabel -> configure(-text=>'det(E):'); $unlabel -> configure(-foreground=>$active_color);}); $om ->command(-label=>'xmu.dat', -command=>sub{$space='x'; $space_label='xmu.dat'; $widg{evkev}->configure(-state=>'normal'); #$widg{pre}->configure(-state=>'disabled'); $enlabel -> configure(-text=>'Energy:'); $fnlabel -> configure(-text=>'theory:'); $unlabel -> configure(-foreground=>$active_color); }); $om ->command(-label=>'chi.dat', -command=>sub{$space='c'; $space_label='chi.dat'; $widg{evkev}->configure(-state=>'disabled'); #$widg{pre}->configure(-state=>'disabled'); $enlabel -> configure(-text=>'wavenumber:'); $fnlabel -> configure(-text=>'theory:'); $unlabel -> configure(-foreground=>$grey); }); $f1 -> Frame(-width=>10) -> pack(-side=>'left'); $unlabel = $f1 -> Label(-text=>'Energy units: ', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $widg{evkev} = $f1 -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable=>\$evkev, -width=>6) -> pack(-side=>'left'); $widg{evkev} -> command(-label =>'eV', -command=>sub{$evkev = 'ev'; #$widg{extras} -> raise(($preproc_number>1) ? 'preprocessing' : 'reference'); $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy) }); $widg{evkev} -> command(-label =>'keV', -command=>sub{$evkev = 'kev'; #$widg{extras} -> raise(($preproc_number>1) ? 'preprocessing' : 'reference'); $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy) }); $widg{evkev} -> command(-label =>'pixel', -command=>sub{$evkev = 'pixel'; #$widg{extras} -> raise(($preproc_number>1) ? 'preprocessing' : 'reference'); $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; ($xmustring, @toss) = make_xmu_string(\%numerator, \%denominator, $do_ln, $invert, $energy) }, -state=>($config{pixel}{do_pixel_check}) ? 'normal' : 'disabled'); if ($space =~ /[ck]/) { $widg{evkev}->configure(-state=>'disabled'); $enlabel -> configure(-text=>'wavenumber:'); $unlabel -> configure(-foreground=>$grey); }; FN: { $fnlabel -> configure(-text=>'mu(E):'), last FN if ($space eq 'e'); $fnlabel -> configure(-text=>'norm(E):'), last FN if ($space eq 'n'); $fnlabel -> configure(-text=>'mu(E):'), last FN if ($space eq 'a'); $fnlabel -> configure(-text=>'chi(k):'), last FN if ($space eq 'k'); $fnlabel -> configure(-text=>'det(E):'), last FN if ($space eq 'd'); $fnlabel -> configure(-text=>'theory:'), last FN if ($space eq 'x'); $fnlabel -> configure(-text=>'theory:'), last FN if ($space eq 'c'); }; $preprocess{raised} ||= "reference"; $widg{extras} = $left -> NoteBook(-background=>$config{colors}{background}, -backpagecolor=>$config{colors}{background}, -inactivebackground=>$config{colors}{inactivebackground}, -font=>$config{fonts}{small}, ) -> pack(-pady=>2, -expand=>1, -fill=>'x'); $widg{pre_card} = $widg{extras} -> add("preprocessing", -label=>'Preprocess', -anchor=>'center', -state=>$preproc_state); set_preprocessing(\%widg) -> pack(-expand=>1, -fill=>'x'); $widg{bin_card} = $widg{extras} -> add("bin", -label=>'Bin' , -anchor=>'center', -state=>($$prior_args{space} eq 'k') ? 'disabled' : 'normal'); set_bin(\%widg) -> pack(-anchor=>'n', -fill=>'x'); $widg{ref_card} = $widg{extras} -> add("reference", -label=>'Reference', -anchor=>'center',); set_reference($widg{ref_card}, $group, \@cols, \%widg, \%reference, \$energy) -> pack(-anchor=>'n', -fill=>'x'); ## $widg{fav_card} = $widg{extras} ## -> add("favorites", -label=>'Favorites', -anchor=>'center',); ## set_favorites(\%widg) ## -> pack(-anchor=>'n', -fill=>'x'); $widg{extras} -> raise($preprocess{raised}); $$prior_args{extra_shown} = 1; # 0; ## $widg{extra_button} = $left -> Button(-text=>'Show extra features', @button_list, ## -command=> ## sub{ ## my ($h,$w) = ($left->height(), $raw->width()); ## $reference{preproc_state} = $preproc_state; ## $widg{extra_button} -> packForget; ## $top -> update; # needed so $raw resizes correctly ## $widg{extras} -> pack(-pady=>2, -expand=>1, -fill=>'x'); ## $right->pack(-expand=>1, -fill=>'both', ## -side=>'right', -anchor=>'n'); ## $databox->pack(-expand=>1, -fill=>'both', ## -padx=>4, -pady=>2); ## $widg{extras} -> raise(($preproc_number>1 eq 'normal') ? 'preprocessing' : 'reference'); ## $$prior_args{extra_shown} = 1; ## }) ## -> pack(-expand=>1, -fill=>'x', -pady=>0); ## help button #$left -> Button(-text=>'Document section: importing data', @button_list, # -command=>sub{pod_display("import::index.pod")}) # -> pack(-side=>'bottom', -fill=>'x', -pady=>2); $fr = $left -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-pady=>2, -expand=>1, -fill=>'x', -side=>'bottom'); $widg{ok}= $fr -> Button(-text=>'OK', @button_list, -command=> sub { $widg{ok} -> configure(-state=>'disabled'); if (($rebin{do_rebin}) and ($rebin{abs} =~ /^\s*$/)) { my $dialog = $raw -> Dialog(-bitmap => 'error', -text => "You did not specify an absorber. The on-the-fly rebinning algorithm needs to know the absorber species.", -title => 'Athena: Problem with rebinning parameters', -buttons => ['Go back', 'Import without rebinning'], -default_button => 'Go back', -popover => 'cursor'); $dialog->raise; my $response = $dialog->Show(); if ($response eq 'Go back') { $widg{ok} -> configure(-state=>'normal'); $raw->raise; $widg{extras} -> raise("bin"); $widget{rebin_abs} -> focus; return (-1, $prior_string); }; }; if (($rebin{do_rebin}) and (lc($rebin{abs}) !~ /^$Ifeffit::Files::elem_regex$/)) { my $dialog = $raw -> Dialog(-bitmap => 'error', -text => "Your absorber, $rebin{abs}, is not a valid element symbol. The on-the-fly rebinning cannot continue.", -title => 'Athena: Problem with rebinning parameters', -buttons => ['Go back', 'Import without rebinning'], -default_button => 'Go back', -popover => 'cursor'); my $response = $dialog->Show(); if ($response eq 'Go back') { $widg{ok} -> configure(-state=>'normal'); $raw->raise; $widget{rebin_abs} -> focus; return (-1, $prior_string); }; }; $preprocess{raised} = $widg{extras}->raised(); $colsel_geometry = $raw->geometry; $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; my $ret = &construct_xmu($raw, $group, $label, $data, $stash, $prior_args ); $$prior_args{ref} = \%reference; if ($ret < 0) {$$r_cancel = 1; $raw->destroy; return (-1, $col_string)}; $widg{ok} -> configure(-state=>'normal') if ($ret == 0); }) -> pack(-expand=>1, -fill=>'x', -pady=>2, -side=>'left'); $fr -> Button(-text=>'Cancel', @button_list, -command=>sub{$colsel_geometry = $raw->geometry; $$r_cancel = 1; $raw->destroy; return (-1, $prior_string)}) -> pack(-expand=>1, -fill=>'x', -pady=>2, -side=>'right'); ## setup the display of the data file text my $h = $left->height(); $databox = $right -> Scrolled(qw/ROText -relief sunken -borderwidth 2 -wrap none -scrollbars se -width 50/, -font=>$config{fonts}{fixed}) -> pack(-expand=>1, -fill=>'both', -padx=>4, -pady=>2); $databox -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); $widg{databox} = $databox; BindMouseWheel($databox); $databox->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $databox->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); my $to_display = ($is_binary) ? $stash : $data; open F, $to_display or die "Could not open $to_display\n"; while (<F>) { s/\r//; $databox -> insert('end', $_, 'text'); }; close F; ## display the multi-element button properly my $sum; foreach my $v (values %numerator) {$sum += $v}; $widg{multi} -> configure(-state=>($sum > 1)?'normal':'disabled'); ## show the reference dialog if the reference channels are set, which only ## happens if this is similar to the prior data and the prior had reference ## channels ## print Data::Dumper->Dump([\%reference], [qw(*reference)]); if ($reference{numerator} or $reference{denominator}) { $reference{preproc_state} = $preproc_state; ##$widg{extra_button} -> packForget; $top -> update; # needed so $raw resizes correctly $widg{extras} -> pack(-pady=>2, -expand=>1, -fill=>'x'); $right->pack(-expand=>1, -fill=>'both', -side=>'right', -anchor=>'n'); $databox->pack(-expand=>1, -fill=>'both', -padx=>4, -pady=>2); #$widg{extras} -> raise('reference'); $$prior_args{extra_shown} = 1; }; $widg{ok} -> focus; ##$raw -> raise; $raw -> grab; ##$top -> update; ##$update -> grabRelease; $$prior_args{old} = $energy; $$prior_args{numerator} = \%numerator; $$prior_args{denominator} = \%denominator; $$prior_args{do_ln} = $do_ln; $$prior_args{invert} = $invert; $$prior_args{space} = $space; $$prior_args{evkev} = $evkev; $$prior_args{is_xmudat} = $is_xmudat; $$prior_args{sort} = $sort; $$prior_args{multi} = $multi; $$prior_args{ref} = \%reference; return ($raw, $col_string); }; sub column_string { my $col_string = q{}; my $i = 1; my $this = Ifeffit::get_string('$column_label'.$i); while ($this !~ m{^\s*$}) { $col_string .= $this . ' '; ++$i; $this = Ifeffit::get_string('$column_label'.$i) }; # $col_string =~ s{^nergy}{energy}i; return $col_string; }; ## this suppresses a nattering message that warns, in cryptic fashion, ## when you attempt to read a non-zip file as a zip file. since that ## is the only way to test for zippiness of a file using Archive::Zip, ## simply suppressing the message seems appropriate. sub is_zip_error_handler { 1; }; ## $w takes the column selection Toplevel or 0 if this is a repeated file sub construct_xmu { my ($w, $group, $label, $file, $stash, $prior_args) = @_; #$en, $rn, $rd, $ln, $inv, $space, $evkev, $is_xmudat, $sort, $multi, $reference, $sorted) = @_; #print join(" ", $group, $file, $en, $rn, $rd, $ln, $space, $evkev, # $is_xmudat, $sort, $multi), $/; my $en = $$prior_args{old}; # 0 my $rn = $$prior_args{numerator}; # 1 my $rd = $$prior_args{denominator}; # 2 my $ln = $$prior_args{do_ln}; # 3 my $inv = $$prior_args{invert}; # 4 my $space = $$prior_args{space}; # 5 my $evkev = $$prior_args{evkev}; # 6 my $is_xmudat = $$prior_args{is_xmudat}; # 7 my $sort = $$prior_args{sort}; # 8 my $multi = $$prior_args{multi}; # 9 my $reference = $$prior_args{ref}; # 10 my $sorted = $$prior_args{sorted}; # 11 #print join(" ", %$reference), $/; unless (($group) and ($en) and ($rd) and ($rn)) { ($w == 0) or $w -> destroy(); # get rid of column palette Echo("Group undefined!"), return 0 unless $group; Echo("Energy array undefined!"), return 0 unless $en; Echo("Numerator hash undefined!"), return 0 unless $rn; Echo("Denominator hash undefined!"), return 0 unless $rd; }; ## must take care when reading multiple files that the arguments ## from the previous run have the current group name substituted ## in. The following regex is unnecessary (but not incorrect) when ## reading a single data file, but is essential when reading a set ## of data files ## ## The regex is anything that is not an alphanumeric, an underscore, ## or a question mark then followed by a dot, but the dot is matched ## by a non-consuming look-ahead, so it does not get substituted ## ## Matt sez (mail 17 Jan. 2003) "the first character for scalars and ## group prefix must be 'a-z_&', and 'a-z0-9_&' for group suffixes, ## and that subsequent characters can be any of 'a-z0-9_&:?@~' ". I ## am actually only using _ and ? as nonalphanumerics $en =~ s/[A-Za-z0-9_?]+(?=\.)/$group/g; $space = lc($space); $evkev = lc($evkev); ($evkev =~ /(kev|pixel)/) or ($evkev = 'ev'); ($is_xmudat) and ($space = 'e'); # n for normalizaed ($space eq 'c') and ($space = 'k'); ($space eq 'k') and ($evkev = ''); #$prior_args = [$en, $rn, $rd, $ln, $inv, $space, $evkev, $is_xmudat, $sort, $multi, $reference, $sorted]; ($w == 0) or $w -> grabRelease; # column palette gives up grab ($label .= "_pixel") if ($evkev eq 'pixel'); my ($str, $num, $den, $i0) = make_xmu_string($rn, $rd, $ln, $inv, 0); if (($str eq "1") or ($str eq "ln(abs(1))")) { my $message = "You have not selected any data columns!"; my $dialog = $w -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: oops!', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); #$w -> raise(); $top -> update; return 0; }; unless ($num) { #($w == 0) or $w -> destroy(); # get rid of column palette Echo("Data string was not selected.") and return 0; }; ## clean up the strings to use the current group's group name $str =~ s/[A-Za-z0-9_?]+(?=\.)/$group/g; # same regex as above $num =~ s/[A-Za-z0-9_?]+(?=\.)/$group/g; $den =~ s/[A-Za-z0-9_?]+(?=\.)/$group/g; $i0 =~ s/[A-Za-z0-9_?]+(?=\.)/$group/g; my $was_backwards = 0; # Ifeffit::Files->backwards_data($group, $en); my ($isnt_monotonic, @points) = Ifeffit::Files->monotonic_data($group, $en, $evkev); # (0, ()); if ($isnt_monotonic) { my $xaxis = "energy"; ($space eq 'k') and ($xaxis = "wavenumber"); my $response = ""; # if ($sorted) { # $response = $sorted; # } else { # my $message = "This file:\n\n $file\n\n"; # $message .= "contains data that are not monotonically increasing in $xaxis.\n"; # if ($#points) { # $message .= "(check data points " . join(", ", @points) . ")"; # } else { # $message .= "(check data point $points[0])"; # }; # $message .= "\n\n\nAthena cannot import data in this state."; # $message .= " You may sort these data by $xaxis,"; # $message .= " discarding repeated points,"; # $message .= " or you may simply cancel the import of these data."; # my $dialog = # $top -> Dialog(-bitmap => 'warning', # -text => $message, # -title => 'Athena: Non-monotonic data file', # -buttons => ['Sort data', 'Cancel'], # -default_button => 'Sort data'); # ($w == 0) or $w -> lower; # the dialog sometimes is hard to see on the screen! # $response = $dialog->Show(-popover => 'cursor' ); # }; $response = "Sort data"; if ($response eq 'Cancel') { # discard non-monotonic data #($w == 0) or $w -> destroy(); # get rid of column palette $setup -> dispose("erase \@group $group"); Echo("Canceling import of \"$file\""); return -1; } else { # fix non-monotonic data $$prior_args{sorted} = $response; Echo("Sorting data for $label"); ## This block is a complicated bit. The idea is to store all ## the data in a list of lists. In this way, I can sort all the ## data in one swoop by sorting off the energy part of the list ## of lists. After sorting, I check the data for repeated ## points and remove them. Finally, I reload the data into ## ifeffit and carry on like normal data ## This gets a list of column labels my @cols = split(" ", &column_string); my @lol; ## energy value is zeroth in each anon list my @array = get_array("$en"); map {push @{$lol[$_]}, $array[$_]} (0 .. $#array); foreach my $c (@cols) { ## load other cols (including energy col) into anon. lists my @array = get_array("$group.$c"); map {push @{$lol[$_]}, $array[$_]} (0 .. $#array); }; ## sort the anon. lists by energy (i.e. zeroth element) @lol = sort {$a->[0] <=> $b->[0]} @lol; ## now fish thru lol looking for repeated energy points my $ii = 0; while ($ii < $#lol) { ($lol[$ii+1]->[0] > $lol[$ii]->[0]) ? ++$ii : splice(@lol, $ii+1, 1); }; ## now feed columns back to ifeffit foreach my $c (0 .. $#cols) { my @array; map {push @array, $_->[$c+1]} @lol; $setup->dispose("erase $group.$cols[$c]", $dmode); Ifeffit::put_array("$group.$cols[$c]", \@array); }; $setup->dispose("## Athena reloaded arrays after sorting non-monotonic data\n", $dmode); }; }; ## for multi-element data fed to separate groups -- loop over ## channels. For all other data, this is a "loop" over a list 1 ## item long my @channel_list = ($num); if ($multi) { (my $channels = $num) =~ s/[()]//g; @channel_list = split(/\s*\+\s*/, $channels); }; foreach my $c (@channel_list) { my $this_str = $str; my $grp = $group; if ($multi) { my $suff = (split(/\./, $c))[1]; ($grp, $label) = group_name(basename($file) . "_" . $suff); ($this_str, my $num, my $den, my $i0) = make_xmu_string({$c => 1}, $rd, $ln, $inv, 0); } ++$line_count; $i0 =~ s/[\(\)]//g; $groups{$grp} = Ifeffit::Group -> new(group=>$grp, label=>$label, is_rsp=>0, is_qsp=>0, line=>$line_count, is_rec=>0, file=>$file, en_str=>$en, mu_str=>$this_str, is_raw=>1, numerator=>$c, denominator=>$den, i0=>$i0); $groups{$grp} -> dispose("\n## Importing a new file\n"); if ($sort_available) { if ($isnt_monotonic and (not $is_xmudat)) { $groups{$grp} -> dispose("## uncomment the following line in a macro to have ifeffit sort the data\n", $dmode); $groups{$grp} -> dispose("## read_data(file=\"$stash\", group=$grp, sort=$sort)\n", $dmode); }; }; if ($space =~ /[enx]/) { $groups{$grp} -> make(is_xmu=>1, is_chi=>0, is_xmudat=>$is_xmudat); ($space =~ /[nx]/) and ($groups{$grp} -> make(is_nor=>1)); if ($evkev eq 'ev') { $groups{$grp} -> dispose("set $grp.energy = $en\n", $dmode); } elsif ($evkev eq 'pixel') { $groups{$grp} -> make(is_pixel=>1); $groups{$grp} -> dispose("set $grp.energy = $en\n", $dmode); } else { # keV $groups{$grp} -> dispose("set $grp.energy = 1000*$en\n", $dmode); }; $rebin{do_rebin} and perform_rebinning($grp); if (length($this_str) < 251) { $groups{$grp} -> dispose("set $grp.xmu = $this_str\n", $dmode); } else { &long_string($grp, "$grp.xmu", $this_str); }; } elsif ($space =~ /[ck]/) { $groups{$grp} -> make(is_xmu=>0, is_chi=>1); $groups{$grp} -> dispose("set $grp.k = $en\n", $dmode); $groups{$grp} -> dispose("set $grp.chi = $this_str\n", $dmode); if (($space eq 'k') and (not Ifeffit::Files->uniform_k_grid($grp))) { $setup->dispose("## this seems to be chi(k) data in need of fixing...\nfix_chik($grp)", $dmode); }; } elsif ($space eq 'd') { $groups{$grp} -> make(not_data=>1, is_xmu=>0, is_chi=>0, is_rsp=>0, is_qsp=>0); if ($evkev eq 'ev') { $groups{$grp} -> dispose("set $grp.energy = $en\n", $dmode); } elsif ($evkev eq 'pixel') { $groups{$grp} -> make(is_pixel=>1); $groups{$grp} -> dispose("set $grp.energy = $en\n", $dmode); } else { $groups{$grp} -> dispose("set $grp.energy = 1000*$en\n", $dmode); }; $rebin{do_rebin} and perform_rebinning($grp); if (length($this_str) < 251) { $groups{$grp} -> dispose("set $grp.det = $this_str\n", $dmode); } else { &long_string($grp, "$grp.det", $this_str); }; } elsif ($space eq 'a') { $groups{$grp} -> make(not_data=>0, is_xmu=>1, is_xanes=>1, is_chi=>0, is_rsp=>0, is_qsp=>0, bkg_nnorm=>2); if ($evkev eq 'ev') { $groups{$grp} -> dispose("set $grp.energy = $en\n", $dmode); } elsif ($evkev eq 'pixel') { $groups{$grp} -> make(is_pixel=>1); $groups{$grp} -> dispose("set $grp.energy = $en\n", $dmode); } else { $groups{$grp} -> dispose("set $grp.energy = 1000*$en\n", $dmode); }; $rebin{do_rebin} and perform_rebinning($grp); if (length($this_str) < 251) { $groups{$grp} -> dispose("set $grp.xmu = $this_str\n", $dmode); } else { &long_string($grp, "$grp.xmu", $this_str); }; }; set_defaults($grp, $space, $is_xmudat); $preprocess{evkev} = $evkev; $preprocess{ok} and perform_preprocessing($grp); fill_skinny($list, $grp, 1); if ($$reference{numerator} or $$reference{denominator}) { Echo("Importing reference channel for $label ..."); my ($ref, $ref_label) = group_name(" Ref " . $label); $groups{$grp} -> make(reference=>$ref); ++$line_count; $$reference{numerator} ||= 1; $$reference{denominator} ||= 1; $this_str = join("/", $$reference{numerator}, $$reference{denominator}); ($this_str = "ln(abs($this_str))") if $$reference{ln}; $this_str =~ s/[A-Za-z0-9_?]+(?=\.)/$grp/g; # same regex as above $groups{$ref} = Ifeffit::Group -> new(group => $ref, label => $ref_label, is_xmu => 1, is_chi => 0, is_nor => 0, is_rsp => 0, is_qsp => 0, is_rec => 0, is_raw => 1, en_str => $en, mu_str => $this_str, numerator => $$reference{numerator}, denominator => $$reference{denominator}, reference => $grp, is_ref => 1, bkg_eshift => $groups{$grp}->{bkg_eshift}); $groups{$ref} -> make(bkg_eshift=>0) unless ($groups{$ref}->{bkg_eshift} =~ /-?(\d+\.?\d*|\.\d+)/); $groups{$ref} -> make(line => $line_count, file => "reference channel for " . $groups{$grp}->{label}); $groups{$ref} -> set_to_another($groups{$grp}); if ($$reference{same}) { $groups{$grp} -> make(refsame=>1); $groups{$ref} -> make(bkg_z=>$groups{$grp}->{bkg_z}, fft_edge=>$groups{$grp}->{fft_edge}, refsame=>1, ); }; $groups{$ref} -> dispose("set $ref.energy = $grp.energy\n", $dmode); $groups{$ref} -> dispose("set $ref.xmu = $this_str\n", $dmode); $groups{$ref} -> dispose("pre_edge($ref.energy, $ref.xmu)\n", $dmode); $groups{$ref} -> make(bkg_e0 => Ifeffit::get_scalar("e0"), is_xanes => $groups{$grp}->{is_xanes}); if (not $$reference{same}) { $groups{$grp} -> make(refsame=>0); my ($z, $edge) = find_edge($groups{$ref}->{bkg_e0}); $groups{$ref} -> make(bkg_z=>$z, fft_edge=>$edge, refsame=>0, ); }; fill_skinny($list, $ref, 1); Echo("Importing reference channel for $label ... done!"); }; clean_unused_columns($grp, $en, $num, $den); my $stan = $preprocess{standard}; if ($preprocess{al_do} and ($stan !~ /None/) and exists($groups{$stan})) { my $eshift; if ($groups{$stan}->{reference} and $groups{$grp}->{reference}) { $groups{$grp} -> dispose("## Aligning $groups{$grp}->{label} using reference", $dmode); Echo("Aligning $groups{$grp}->{label} using reference"); $eshift = auto_align($groups{$stan}->{reference}, $groups{$grp}->{reference}, 'd'); } else { $groups{$grp} -> dispose("## Aligning $groups{$grp}->{label} using data", $dmode); Echo("Aligning $groups{$grp}->{label} using data", 0); $eshift = auto_align($stan, $grp, 'd'); }; $groups{$grp} -> dispose("## need to re-get e0 after doing the preprocessing auto-alignment...\npre_edge(\"$grp.energy+$eshift\", $grp.xmu)\n", $dmode); $groups{$grp} -> make(bkg_e0 => Ifeffit::get_scalar("e0")) unless $preprocess{par_do}; $groups{$grp} -> make(bkg_eshift => $eshift); my $ref = $groups{$grp}->{reference}; if ($ref) { $groups{$ref} -> make(bkg_eshift => $eshift); $groups{$ref} -> dispose("pre_edge($ref.energy, $ref.xmu)\n", $dmode); $groups{$ref} -> make(bkg_e0 => Ifeffit::get_scalar("e0")); }; push @{$preprocess{titles}}, "^^ alignment to $groups{$stan}->{label}"; }; ## marking proprocessing Echo("Marking $groups{$grp}->{label}", 0); ($marked{$grp} = 1) if $preprocess{mark_do}; ## capture title lines from the data file and from the extra import features $groups{$grp} -> get_titles; foreach (@{$rebin{titles}}) { push @{$groups{$grp}->{titles}}, $_; }; foreach (@{$preprocess{titles}}) { push @{$groups{$grp}->{titles}}, $_; }; push @{$groups{$grp}->{titles}}, "^^ Imported with reference channel" if ($$reference{numerator} or $$reference{denominator}); my @titles = (); foreach (@{$groups{$grp}->{titles}}) { next if ($_ =~ /^\s*$/); my $str = (length($_) > 254) ? substr($_, 0, 254) : $_; my $count = 0; foreach my $i (0..length($str)) { ++$count if (substr($str, $i, 1) eq '('); --$count if ($count and (substr($str, $i, 1) eq ')')); }; ## close all unmatched parens by appending close_parens to the string $str .= ')' x $count; ## ! % and # in title lines seem to be a problem on Windows $str =~ s/[!\%\#]//g; push @titles, $str; }; $groups{$grp} -> make(titles=>\@titles); $groups{$grp} -> put_titles; ## and show some eye candy... set_properties(1, $grp,0); unless ($w == 0) { &set_key_params; SWITCH: { $groups{$grp} -> plotE('em', $dmode,\%plot_features, \@indicator), last SWITCH if ($is_xmudat); $groups{$grp} -> plotE('em', $dmode,\%plot_features, \@indicator), last SWITCH if ($space eq 'd'); $groups{$grp} -> plotE('em', $dmode,\%plot_features, \@indicator), last SWITCH if ($space eq 'a'); $groups{$grp} -> plotE('emz', $dmode,\%plot_features, \@indicator), last SWITCH if ($space eq 'e'); $groups{$grp} -> plotE('emzn',$dmode,\%plot_features, \@indicator), last SWITCH if ($space eq 'n'); $groups{$grp} -> plotk('k1', $dmode,\%plot_features, \@indicator), last SWITCH if ($space eq 'k'); }; $last_plot = $space; ($last_plot = 'e') if (($space eq 'a') or ($space eq 'n')); $plotsel->raise($last_plot) unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); my $pl_str = 'emz'; if ($space =~ /k/) { $pointfinder{space} -> configure(-text=>"The last plot was in k"); } else { $pointfinder{space} -> configure(-text=>"The last plot was in Energy"); }; foreach (qw(x xpluck xfind y ypluck clear)) { $pointfinder{$_} -> configure(-state=>'normal'); }; ($space eq 'k') and ($pl_str = 'k1'); ($space eq 'n') and ($pl_str = 'emzn'); ($is_xmudat) and ($pl_str = 'em'); $last_plot_params = [$grp, 'group', $space, $pl_str]; ## this seems to be necessary... ($is_xmudat) and $groups{$grp}->make(update_bkg=>1); }; # end of plotting SWITCH unless ($config{fft}{kmax}){ $groups{$grp} -> dispose("___x = ceil($groups{$grp}->{group}.k)\n", 1); $groups{$grp} -> make(fft_kmax=>Ifeffit::get_scalar("___x")); $groups{$grp} -> kmax_suggest(\%plot_features); }; }; # end of loop over data channels ($w == 0) or $w -> destroy(); # get rid of column palette $was_backwards and Echo("Notice: Athena had to reverse the data in this file as it was in descending order"); return 1; }; ## construct the string that tells ifeffit how to make mu(E) out of ## columns of data sub make_xmu_string { my ($rn, $rd, $ln, $inv, $en) = @_; my $num = "("; # build the numerator string: map {$$rn{$_} and ($num .= $_ . " + ")} (sort keys %$rn); $num = substr($num, 0, -3) . ")"; ($num eq ')') and ($num = "1"); my $str = $num; my $den = "("; # build the denominator string: map {$$rd{$_} and ($den .= $_ . " + ")} (sort keys %$rd); $den = substr($den, 0, -3) . ")"; ($den eq ')') and ($den = ""); ($den) and $str .= " / " . $den; ($ln) and ($str = "ln(abs(" . $str . "))"); # transmission data ($inv) and ($str = "-1*" . $str); # invert ## autoplot as columns are selected if ($en and $config{general}{autoplot}) { &set_key_params; my $command = "\n## Autoplot in the file selection dialog:\n"; $command .= "set t___oss.y = $str\n"; $command .= "newplot(x=$en, y=t___oss.y, "; $command .= "color=$config{plot}{c0}, title=\"current column selection\", xlabel=x, ylabel=y)\n"; $command .= "erase \@group t___oss\n"; $groups{"Default Parameters"}->dispose($command, $dmode); }; my $i0 = ($ln) ? $num : $den; ($i0 = "") unless $den; ## return full string, numerator part, denominator part return ($str, $num, $den, $i0); }; ## deal with a very long string as the expression for setting a vector ## assume it is of the form (a + b + c + ...) / i0 sub long_string { my ($g, $xmu, $string) = @_; my ($num, $den) = split(/\s*\/\s*/, $string); $num =~ s/[()]//g; my @channels = split(/\s*\+\s*/, $num); $groups{$g} -> dispose("set ___npts = npts($g.energy)", $dmode); $groups{$g} -> dispose("set $xmu = zeros(___npts)", $dmode); foreach my $ch (@channels) { $groups{$g} -> dispose("set $xmu = $xmu + $ch/$den", $dmode); }; }; sub clean_unused_columns { my ($group, $en, $num, $den) = @_; my @col_string = split(" ", &column_string); my @words = split(/[() \t+]+/, $num); push @words, split(/[() \t+]+/, $den); if ($groups{$group}->{reference}) { my $str = $groups{$groups{$group}->{reference}}->{numerator}; push @words, split(/[() \t+]+/, $str); $str = $groups{$groups{$group}->{reference}}->{denominator}; push @words, split(/[() \t+]+/, $str); }; my @used = ((split(/\./,$en))[1]); # put energy suffix in the list foreach my $w (@words) { # of used columns next if ($w =~ /^\s*$/); push @used, (split(/\./, $w))[1]; # put suffixes used in numerator }; # and denominator in list ## see Perl Cookbook recipe 4.7 p. 104 my %seen; # lookup table my @csonly; # only in @col_string @seen{@used} = (); # perl-y magic! foreach my $i (@col_string) { push(@csonly, $i) unless exists $seen{$i}; }; ## print "col_string: ", join(" ", @col_string), $/; ## print "used: ", join(" ", @used), $/; ## print "unused: ", join(" ", @csonly), $/; foreach my $suff (@csonly) { # erase the unused columns $groups{$group} -> dispose("erase $group.$suff", $dmode); }; }; ## open a Toplevel with a palette for setting preprocessing ## parameters, including parameters for deglitching, truncating, ## interpolating, and aligning data sets as they are read in. A ## standard, i.e. a record already read in, must be chosen for all ## these actions. sub set_preprocessing { my $widg = $_[0]; my $ppp = $$widg{pre_card}; my $parent = $ppp -> Frame(-borderwidth=>0, -relief=>'flat'); my $how_many = scalar(keys %groups); ## set some variables my $red = $config{colors}{single}; my $blue= $config{colors}{activehighlightcolor}; my $grey= '#9c9583'; #my $pre = $top->Toplevel(-class=>'horae'); #$pre -> title('Athena: preprocess data'); my (%widgets, %labels, %grab); $parent -> Label(-text=>'Preprocessing parameters', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-pady=>3); ## choose a standard my $frame = $parent -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); my $exists = 0; foreach my $k (&sorted_group_list) { $exists = 1, last if ($k eq $preprocess{standard}); }; $exists or (($preprocess{standard},$preprocess{standard_lab}) = ('None','0: None')); $preprocess{ok} = ($preprocess{standard} eq 'None') ? 0 : 1; my $initial_state = ($preprocess{standard} eq 'None') ? 'disabled' : 'normal'; $frame -> Label(-text=>'Standard', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $preprocess{keys} = ['None', &sorted_group_list]; $widgets{standard} = $frame -> BrowseEntry(-variable => \$preprocess{standard_lab}, @browseentry_list, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); #Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless $this; #$this -= 1; $preprocess{standard} = $preprocess{keys}->[$this]; #if ($this == 0) { # choose None if ($preprocess{standard} eq 'None') { # choose None foreach (keys %widgets) { $preprocess{ok} = 0; next if ($_ eq 'standard'); next if ($_ =~ /^int/); #next if ($_ eq 'deg_check'); #next if ($_ eq 'trun_check'); next if ($_ =~ /^(deg|mark|trun)/); $widgets{$_}->configure(-state=>'disabled'); ($_ =~ /check$/) or ($widgets{$_}->configure(-foreground=>$grey)); }; foreach (keys %labels) { next if ($_ =~ /^(deg|mark|trun)/); $labels{$_}->configure(-foreground=>$grey); }; foreach (keys %grab) { next if ($_ =~ /^(deg|trun)/); $grab{$_}->configure(-state=>'disabled'); }; foreach (qw(deg_do trun_do int_do al_do par_do)) { $preprocess{$_} = 0; }; } else { # choose a group my $x = $preprocess{standard}; $preprocess{ok} = 1; $widgets{mark_check}-> configure(-state=>'normal'); $widgets{deg_check} -> configure(-state=>'normal'); $widgets{trun_check}-> configure(-state=>'normal'); #$widgets{int_check}-> configure(-state=>'normal'); $widgets{al_check} -> configure(-state=>'normal'); $widgets{par_check} -> configure(-state=>'normal'); $groups{$x}->dispose("___x = ceil($x.energy)\n", 1); my $minE = $groups{$x}->{bkg_nor1}+$groups{$x}->{bkg_e0}; my $maxE = Ifeffit::get_scalar("___x"); my $toler = sprintf("%.4f", $groups{$x}->{bkg_step} * $config{deglitch}{margin}); $preprocess{deg_emin} = $groups{$x}->{deg_emin} || $minE; $preprocess{deg_emax} = $groups{$x}->{deg_emax} || $maxE+$config{deglitch}{emax}; $preprocess{deg_tol} = ($groups{$x}->{deg_tol} > 0) ? $groups{$x}->{deg_tol} : $toler; $preprocess{trun_e} = $maxE; $preprocess{al_emin} = -50; $preprocess{al_emax} = 150; $groups{$x} -> make(deg_emin=>$minE, deg_emax=>$maxE, deg_tol=>$toler); &set_key_params; $groups{$x} -> plotE('emtg',$dmode); $groups{$x} -> dispose("___x = floor($x.xmu)\n", 1); $preprocess{ymin} = 0.95 * Ifeffit::get_scalar("___x"); $groups{$x} -> dispose("___x = ceil($x.xmu)\n", 1); $preprocess{ymax} = 1.05 * Ifeffit::get_scalar("___x"); $groups{$x} -> plot_vertical_line($preprocess{trun_e}, $preprocess{ymin}, $preprocess{ymax}, $dmode, "truncate", $groups{$x}->{plot_yoffset}); if ($preprocess{trun_do}) { $widgets{"pp_trun_".$_} -> configure(-state=>'normal') foreach (qw(e beforeafter)); $grab{pp_trun_e}->configure(-state=>'normal'); $labels{trun_e}->configure(-foreground=>$blue); $widgets{pp_trun_e}->configure(-foreground=>'black'); }; if ($preprocess{deg_do}) { foreach (qw(deg_emin deg_emax deg_tol)) { $labels{$_}->configure(-foreground=>$blue); $widgets{$_}->configure(-state=>'normal', -foreground=>'black'); $grab{'pp_'.$_}->configure(-state=>'normal'); }; }; }; }) -> pack(-side=>'right', -expand=>1, -fill=>'x', -padx=>1); my $i = 1; $widgets{standard} -> insert("end", "0: None"); foreach my $s (&sorted_group_list) { $widgets{standard} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; ## $widgets{standard} = $frame -> Optionmenu(-textvariable => \$preprocess{standard_lab}, ## -borderwidth=>1, ) ## -> pack(-side=>'right', -expand=>1, -fill=>'x', -padx=>1); ## $widgets{standard} -> command(-label => 'None', ## -command=>sub{$preprocess{standard}='None'; ## $preprocess{standard_lab}='0: None'; ## foreach (keys %widgets) { ## $preprocess{ok} = 0; ## next if ($_ eq 'standard'); ## next if ($_ =~ /^int/); ## #next if ($_ eq 'deg_check'); ## #next if ($_ eq 'trun_check'); ## next if ($_ =~ /^(deg|trun)/); ## $widgets{$_}->configure(-state=>'disabled'); ## ($_ =~ /check$/) or ## ($widgets{$_}->configure(-foreground=>$grey)); }; ## foreach (keys %labels) { ## next if ($_ =~ /^(deg|trun)/); ## $labels{$_}->configure(-foreground=>$grey); }; ## foreach (keys %grab) { ## next if ($_ =~ /^(deg|trun)/); ## $grab{$_}->configure(-state=>'disabled'); }; ## foreach (qw(deg_do trun_do int_do al_do par_do)){ ## $preprocess{$_} = 0; }; ## }); ## foreach my $x (&sorted_group_list) { ## $widgets{standard} -> ## command(-label => $groups{$x}->{label}, ## -command=> ## sub{ # set preprocess parameters based on this group ## $preprocess{standard}=$x; ## $preprocess{standard_lab}=$groups{$x}->{label}; ## $preprocess{ok} = 1; ## $widgets{deg_check}->configure(-state=>'normal'); ## $widgets{trun_check}->configure(-state=>'normal'); ## #$widgets{int_check}->configure(-state=>'normal'); ## $widgets{al_check}->configure(-state=>'normal'); ## $widgets{par_check}->configure(-state=>'normal'); ## $groups{$x}->dispose("___x = ceil($x.energy)\n", 1); ## my $minE = $groups{$x}->{bkg_nor1}+$groups{$x}->{bkg_e0}; ## my $maxE = Ifeffit::get_scalar("___x"); ## my $toler = sprintf("%.4f", $groups{$x}->{bkg_step} * $config{deglitch}{margin}); ## $preprocess{deg_emin} = $groups{$x}->{deg_emin} || $minE; ## $preprocess{deg_emax} = $groups{$x}->{deg_emax} || $maxE+$config{deglitch}{emax}; ## $preprocess{deg_tol} = ($groups{$x}->{deg_tol} > 0) ? $groups{$x}->{deg_tol} : $toler; ## $preprocess{trun_e} = $maxE; ## $preprocess{al_emin} = -50; ## $preprocess{al_emax} = 150; ## $groups{$x} -> make(deg_emin=>$minE, deg_emax=>$maxE, deg_tol=>$toler); ## &set_key_params; ## $groups{$x} -> plotE('emtg',$dmode); ## $groups{$x} -> dispose("___x = floor($x.xmu)\n", 1); ## $preprocess{ymin} = 0.95 * Ifeffit::get_scalar("___x"); ## $groups{$x} -> dispose("___x = ceil($x.xmu)\n", 1); ## $preprocess{ymax} = 1.05 * Ifeffit::get_scalar("___x"); ## $groups{$x} -> plot_vertical_line($preprocess{trun_e}, $preprocess{ymin}, ## $preprocess{ymax}, $dmode, "truncate", ## $groups{$x}->{plot_yoffset}); ## if ($preprocess{trun_do}) { ## $widgets{"pp_trun_".$_} -> configure(-state=>'normal') foreach (qw(e beforeafter)); ## $grab{pp_trun_e}->configure(-state=>'normal'); ## $labels{trun_e}->configure(-foreground=>$blue); ## $widgets{pp_trun_e}->configure(-foreground=>'black'); ## }; ## if ($preprocess{deg_do}) { ## foreach (qw(deg_emin deg_emax deg_tol)) { ## $labels{$_}->configure(-foreground=>$blue); ## $widgets{$_}->configure(-state=>'normal', ## -foreground=>'black'); ## $grab{'pp_'.$_}->configure(-state=>'normal'); ## }; ## }; ## }); ## }; ## mark? ===================================================== my $outer = $parent -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{mark_check} = $frame -> Checkbutton(-text=>"Mark each data set when imported", -foreground=>$config{colors}{activehighlightcolor}, -variable=>\$preprocess{mark_do}, -selectcolor=>$red, ) -> pack(-pady=>2, -side=>'left'); ## truncate? ================================================= #=$preprocess{trun_do} = 0; #=$preprocess{trun_e} = 0; $outer = $parent -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{trun_check} = $frame -> Checkbutton(-text=>"Truncate each data set", -foreground=>$config{colors}{activehighlightcolor}, -variable=>\$preprocess{trun_do}, -selectcolor=>$red, -command=>sub{ $preprocess{ok} = 1; my $stst = ($config{general}{autoplot}) ? 'normal' : 'disabled'; my ($color, $text, $state, $button) = $preprocess{trun_do} ? ($blue, 'black', 'normal', $stst) : ($grey, $grey, 'disabled', 'disabled'); $labels{trun_e}->configure(-foreground=>$color); $widgets{pp_trun_e}->configure(-state=>$state, -foreground=>$text); $grab{pp_trun_e}->configure(-state=>$button); $widgets{pp_trun_beforeafter}->configure(-state=>$state); }) -> pack(-pady=>2, -side=>'left'); # truncate emax $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $grab{pp_trun_e} = $frame -> Button(@pluck_button, @pluck, -command=>sub{$last_plot ||= 'e'; pluck('pp_trun_e'); my $x = $preprocess{standard}; return unless exists $groups{$x}; $groups{$x} -> plotE('emtg',$dmode); $groups{$x} -> plot_vertical_line($preprocess{trun_e}, $preprocess{ymin}, $preprocess{ymax}, $dmode, "truncate", $groups{$x}->{plot_yoffset}); },) -> pack(-side=>'right'); $widgets{pp_trun_e} = $frame->Entry(-width => 8, -textvariable => \$preprocess{trun_e}, -foreground => $grey,) -> pack(-side=>'right'); $widgets{pp_trun_beforeafter} = $frame -> Optionmenu(-variable=>\$preprocess{trun_beforeafter}, -textvariable=>\$preprocess{trun_beforeafter}, -borderwidth=>1, -options=>['before', 'after'],) -> pack(-side=>'right'); $labels{trun_e} = $frame -> Label(-text=>'Truncate ') -> pack(-side=>'right'); ## deglitch? =================================================== #=$preprocess{deg_do} = 0; #=$preprocess{deg_emin} = 0; #=$preprocess{deg_emax} = 0; #=$preprocess{deg_tol} = 0; $outer = $parent -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{deg_check} = $frame -> Checkbutton(-text=>"Deglitch each data set", -foreground=>$config{colors}{activehighlightcolor}, -variable=>\$preprocess{deg_do}, -selectcolor=>$red, -command=>sub{ $preprocess{ok} = 1; my $stst = ($config{general}{autoplot}) ? 'normal' : 'disabled'; my ($color, $text, $state, $button) = $preprocess{deg_do} ? ($blue, 'black', 'normal', $stst) : ($grey, $grey, 'disabled', 'disabled'); foreach (qw(deg_emin deg_emax deg_tol)) { $labels{$_}->configure(-foreground=>$color); $widgets{$_}->configure(-state=>$state, -foreground=>$text); next if ($_ eq 'deg_tol'); $grab{'pp_'.$_}->configure(-state=>$button); }; }) -> pack(-pady=>2, -side=>'left', -anchor=>'w'); # deglitch emin $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $grab{pp_deg_emin} = $frame -> Button(@pluck_button, @pluck, -command=>sub{$last_plot ||= 'e'; pluck('pp_deg_emin'); my $x = $preprocess{standard}; return unless $x; $groups{$x} -> make(deg_emin=>$preprocess{deg_emin}); $groups{$x} -> plotE('emtg',$dmode); $groups{$x} -> plot_vertical_line($preprocess{trun_e}, $preprocess{ymin}, $preprocess{ymax}, $dmode, "truncate", $groups{$x}->{plot_yoffset}); },) -> pack(-side=>'right'); $widgets{deg_emin} = $frame->Entry(-width=>8, -textvariable=>\$preprocess{deg_emin}, -foreground=>$grey) -> pack(-side=>'right'); $labels{deg_emin} = $frame -> Label(-text=>'Emin') -> pack(-side=>'right'); # deglitch emax #$frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) # -> pack(-side=>'top', -expand=>1, -fill=>'x'); $frame -> Frame(-width=>5) -> pack(-side=>'right'); $grab{pp_deg_emax} = $frame -> Button(@pluck_button, @pluck, -command=>sub{pluck('pp_deg_emax'); my $x = $preprocess{standard}; return unless $x; $groups{$x} -> make(deg_emin=>$preprocess{deg_emax}); $groups{$x} -> plotE('emtg',$dmode); $groups{$x} -> plot_vertical_line($preprocess{trun_e}, $preprocess{ymin}, $preprocess{ymax}, $dmode, "truncate", $groups{$x}->{plot_yoffset}); },) -> pack(-side=>'right'); $widgets{deg_emax} = $frame->Entry(-width=>8, -textvariable=>\$preprocess{deg_emax}, -foreground=>$grey) -> pack(-side=>'right'); $labels{deg_emax} = $frame -> Label(-text=>'Emax') -> pack(-side=>'right'); # deglitch tolerance $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{deg_tol} = $frame->Entry(-width=>8, -textvariable=>\$preprocess{deg_tol}, -foreground=>$grey) -> pack(-side=>'right'); $labels{deg_tol} = $frame -> Label(-text=>'Tolerance') -> pack(-side=>'right'); ## interpolate? ================================================= #=$preprocess{int_do} = 0; ## $outer = $parent -> Frame(-relief=>'groove', -borderwidth=>2) ## -> pack(-side=>'top', -expand=>1, -fill=>'x'); ## $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) ## -> pack(-side=>'top', -expand=>1, -fill=>'x'); ## $widgets{int_check} = $frame -> Checkbutton(-text=>"Interpolate to the standard", ## -foreground=>$config{colors}{activehighlightcolor}, ## -variable=>\$preprocess{int_do}, ## -selectcolor=>$red, ## -command=>sub{ ## my $state = ($preprocess{int_do}) ? ## 'normal' : 'disabled'; ## ##$widgets{al_check} -> configure(-state=>$state); ## }) ## -> pack(-pady=>2, -side=>'left'); ## align? ================================================= #=$preprocess{al_do} = 0; $outer = $parent -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{al_check} = $frame -> Checkbutton(-text=>"Align to the standard", -foreground=>$config{colors}{activehighlightcolor}, -variable=>\$preprocess{al_do}, -selectcolor=>$red,) #-command=>sub{ #my ($color, $text, $state) = $preprocess{al_do} ? # ($blue, 'black', 'normal') : # ($grey, $grey, 'disabled'); #foreach (qw(al_emin al_emax)) { # $labels{$_}->configure(-foreground=>$color); # $widgets{$_}->configure(-state=>$state, # -foreground=>$color); # $grab{'pp_'.$_}->configure(-state=>$state); #}; #}) -> pack(-pady=>2, -side=>'left'); # alignment emin #$frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) # -> pack(-side=>'top', -expand=>1, -fill=>'x'); #$grab{pp_al_emin} = $frame -> Button(@pluck_button, @pluck, # -command=>sub{Echo("Preprocessing pluck not yet working")},) # -> pack(-side=>'right'); #$widgets{al_emin} = $frame->Entry(-width=>8, -textvariable=>\$preprocess{al_emin}, # -foreground=>$grey) # -> pack(-side=>'right'); #$labels{al_emin} = $frame -> Label(-text=>'Emin') # -> pack(-side=>'right'); # alignment emax #$frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) # -> pack(-side=>'top', -expand=>1, -fill=>'x'); #$grab{pp_al_emax} = $frame -> Button(@pluck_button, @pluck, # -command=>sub{Echo("Preprocessing pluck not yet working")},) # -> pack(-side=>'right'); #$widgets{al_emax} = $frame->Entry(-width=>8, -textvariable=>\$preprocess{al_emax}, # -foreground=>$grey) # -> pack(-side=>'right'); #$labels{al_emax} = $frame -> Label(-text=>'Emax') # -> pack(-side=>'right'); ## params? =================================================== #=$preprocess{par_do} = 0; $outer = $parent -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $frame = $outer -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{par_check} = $frame -> Checkbutton(-text=>"Set parameters to the standard", -foreground=>$config{colors}{activehighlightcolor}, -variable=>\$preprocess{par_do}, -selectcolor=>$red, ) -> pack(-pady=>2, -side=>'left'); ## buttons =================================================== $frame = $parent -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-expand=>1, -fill=>'x'); $frame -> Button(-text=>'Replot standard', -width=>5, @button_list, -command=>sub{ my $x = $preprocess{standard}; $groups{$x} -> make(deg_emin=>$preprocess{deg_emin}, deg_emax=>$preprocess{deg_emax}, deg_tol =>$preprocess{deg_tol}); &set_key_params; $groups{$x} -> plotE('emtg',$dmode); $groups{$x} -> plot_vertical_line($preprocess{trun_e}, $preprocess{ymin}, $preprocess{ymax}, $dmode, "truncate", $groups{$x}->{plot_yoffset}); }) -> pack(-expand=>1, -fill=>'x', -padx=>1, -pady=>2, -side=>'left'); ##$frame -> Button(-text=>'Dismiss extras', -width=>5, @button_list, ## -command => sub{remove_extras($widg)} ) ## -> pack(-expand=>1, -fill=>'x', -padx=>1, -pady=>2, -side=>'right'); ## initial setup my $notnone = $config{colors}{activehighlightcolor}; foreach (qw(deg_emin deg_emax deg_tol)) { my $active = (($preprocess{standard} ne 'None') and $preprocess{deg_do}); $labels{$_}->configure(-foreground=> $active ? '#9c9583' : $notnone); }; foreach (qw(trun_e)) { my $active = (($preprocess{standard} ne 'None') and $preprocess{trun_do}); $labels{$_}->configure(-foreground=> $active ? '#9c9583' : $notnone); }; foreach (keys %widgets) { next if ($_ eq 'standard'); # or ($_ =~ /(deg|trun)_check/)); $widgets{$_}->configure(-state=>$initial_state); }; foreach (keys %grab) { $grab{$_}->configure(-state=>$initial_state); }; $widgets{standard} -> configure(-state=>'disabled') if $how_many == 1; map { $widgets{$_} -> configure(-state=>'normal') } (qw(mark_check trun_check deg_check)); #$pre -> grab; return $parent; }; ## evkev for deglitching?? wait til someone complains sub perform_preprocessing { if ($preprocess{standard} eq 'None') { return 0 unless ($preprocess{trun_do} or $preprocess{deg_do}); }; my $group = $_[0]; my $stan = $preprocess{standard}; my $eshift = 0; $preprocess{titles} = ["^^ Preprocessing chores performed:"]; Echo("Performing preprocessing chores on $groups{$group}->{label} ... "); if ($preprocess{trun_do}) { Echo("Truncating $groups{$group}->{label}", 0); my $factor = ($preprocess{evkev} eq 'kev') ? 1000 : 1; $groups{$group}->make(etruncate=>$preprocess{trun_e}*$factor); push @{$preprocess{titles}}, "^^ truncation at $preprocess{trun_e}"; truncate_data($group, 1, $preprocess{trun_beforeafter}, 'mu(E)'); }; if ($preprocess{deg_do}) { Echo("Deglitching $groups{$group}->{label}", 0); $groups{$group}->make(deg_emin=>$preprocess{deg_emin}, deg_emax=>$preprocess{deg_emax}, deg_tol =>$preprocess{deg_tol}); $groups{$group}->dispatch_bkg($dmode); my $cmd = sprintf("set %s.postline = %g+%g*%s.energy+%g*%s.energy**2\n", $group, $groups{$group}->{bkg_nc0}, $groups{$group}->{bkg_nc1}, $group, $groups{$group}->{bkg_nc2}, $group); $groups{$group}->dispose($cmd, $dmode); remove_glitches($group, 1); # remove em, but don't plot yet push @{$preprocess{titles}}, "^^ deglitching with margins $preprocess{deg_emin}, $preprocess{deg_emax}, and $preprocess{deg_tol}"; }; if ($preprocess{int_do}) { Echo("Interpolating $groups{$group}->{label}", 0); $groups{$stan} -> interpolate($groups{$group}, 'e', $dmode); push @{$preprocess{titles}}, "^^ interpolation onto grid of $groups{$stan}->{label}"; }; ## need to do alignment a bit later in case we want to align using ## the reference channels if ($preprocess{par_do}) { Echo("Setting parameters for $groups{$group}->{label}", 0); $groups{$group} -> set_to_another($groups{$stan}); push @{$preprocess{titles}}, "^^ constraint of parameters to $groups{$stan}->{label}"; }; Echo("Finished with preprocessing!", 0); }; sub perform_rebinning { return 0 unless $rebin{do_rebin}; #Error("You forgot to specify an absorber for rebinning."), return 0 if ($rebin{abs} =~ /^\s*$/); #Error("\"$rebin{abs}\" is not a valid element symbol."), return 0 unless (lc($rebin{abs}) =~ /^$Ifeffit::Files::elem_regex$/); ## make sure these are all defined $rebin{emin} ||= $config{rebin}{emin}; $rebin{emax} ||= $config{rebin}{emax}; $rebin{pre} ||= $config{rebin}{pre}; $rebin{xanes} ||= $config{rebin}{xanes}; $rebin{exafs} ||= $config{rebin}{exafs}; ## these must be positive or bad stuff will happen $rebin{pre} = abs($rebin{pre}); $rebin{xanes} = abs($rebin{xanes}); $rebin{exafs} = abs($rebin{exafs}); ## check if emin, emax out of order (($rebin{emin}, $rebin{emax}) = ($rebin{emax}, $rebin{emin})) if ($rebin{emin} > $rebin{emax}); my $group = $_[0]; my @e = Ifeffit::get_array("$group.energy"); my ($efirst, $elast) = ($e[0], $e[$#e]); my ($ek, $el1, $el2, $el3) = (Xray::Absorption->get_energy($rebin{abs}, 'K'), Xray::Absorption->get_energy($rebin{abs}, 'L1'), Xray::Absorption->get_energy($rebin{abs}, 'L2'), Xray::Absorption->get_energy($rebin{abs}, 'L3')); my ($e0, $edge); SWITCH: { (($e0, $edge) = ($ek, 'K')), last SWITCH if (($ek > $efirst) and ($ek < $elast)); (($e0, $edge) = ($el3, 'L3')), last SWITCH if (($el3 > $efirst) and ($el3 < $elast)); (($e0, $edge) = ($el2, 'L2')), last SWITCH if (($el2 > $efirst) and ($el2 < $elast)); (($e0, $edge) = ($el1, 'L1')), last SWITCH if (($el1 > $efirst) and ($el1 < $elast)); Error("These data cannot be of absorber $rebin{abs}! No edge of that element lies within the energy range."), return; }; Echo("Rebinning data $groups{$group}->{label} ($rebin{abs} $edge-edge) ..."); $groups{$group}->dispose("## Rebinning group $group:", $dmode); my @bingrid; my $ee = $efirst; while ($ee < $rebin{emin}+$e0) { push @bingrid, $ee; $ee += $rebin{pre}; }; $ee = $rebin{emin}+$e0; while ($ee < $rebin{emax}+$e0) { push @bingrid, $ee; $ee += $rebin{xanes}; }; $ee = $rebin{emax}+$e0; my $kk = $groups{$group}->e2k($rebin{emax}); while ($ee < $elast) { push @bingrid, $ee; $kk += $rebin{exafs}; $ee = $e0 + $groups{$group}->k2e($kk); }; push @bingrid, $elast; Ifeffit::put_array("$group.xxx", \@bingrid); foreach my $y (split(" ", &column_string)) { next if ($y eq 'energy'); ## also do not want to rebin, say, $g.1 if "1" is the energy column $groups{$group}->dispose("set $group.rebin = rebin($group.energy, $group.$y, $group.xxx)", $dmode); $groups{$group}->dispose("set $group.$y = $group.rebin", $dmode); }; $groups{$group}->dispose("set $group.energy = $group.xxx", $dmode); $groups{$group}->dispose("erase $group.xxx $group.rebin", $dmode); #$groups{$group}->dispose("erase $group.rebin", $dmode); $rebin{titles} = ["^^ Rebinned data onto grid [$rebin{emin}:$rebin{emax}] with steps ($rebin{pre},$rebin{xanes},$rebin{exafs})"]; Echo("Rebinning data $groups{$group}->{label} ($rebin{abs} $edge-edge) ... done!"); }; sub set_reference { my $parent = $_[0] -> Frame(-borderwidth=>0, -relief=>'flat'); my $group = $_[1]; my $cols = $_[2]; my $widg = $_[3]; my $reference = $_[4]; my $energy = $_[5]; ## set some variables my $red = $config{colors}{single}; my $blue= $config{colors}{activehighlightcolor}; my $grey= '#9c9583'; $parent -> Label(-text=>'Reference channel', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(); $parent -> Label(-text=>'The reference uses the same energy array as the data.', -relief=>'groove', ) -> pack(-ipadx=>2, -ipady=>2); my $fr = $parent -> Scrolled('Pane', -relief=>'flat', -borderwidth=>2, -gridded=>'xy', -scrollbars=>'os', -sticky => 'ew',) -> pack(-expand=>1, -fill=>'x'); $fr->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $fr -> Label(-text=>' ', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e'); $fr -> Label(-text=>'Numerator', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $fr -> Label(-text=>'Denominator', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); my $j = 1; foreach (@$cols) { my $this = $group.".".$_; #my $this = $_; $fr -> Label(-text=>$_) -> grid(-row=>0, -column=>$j); my $jj = $j; # need a counter that is scoped HERE $fr -> Radiobutton(-variable=>\$$reference{numerator}, -value=>$this, -text=>"", -selectcolor=>$red, ) -> grid(-row=>1, -column=>$j,); $fr -> Radiobutton(-variable=>\$$reference{denominator}, -value=>$this, -text=>"", -selectcolor=>$red, ) -> grid(-row=>2, -column=>$j,); ++$j; }; $fr = $parent -> Frame() -> pack(); $fr -> Checkbutton(-text=>"Natural log", -variable=>\$$reference{ln}, -selectcolor=>$red,) -> pack(-side=>'left', -fill=>'x', -anchor=>'w'); $fr -> Checkbutton(-text=>"Same element", -variable=>\$$reference{same}, -selectcolor=>$red,) -> pack(-side=>'left', -fill=>'x', -anchor=>'w', -padx=>2); $fr -> Button(-text=>"Plot reference", -borderwidth=>1, -command=>sub{ Echo("Not enough information to plot reference"), return unless ($$reference{numerator} or $$reference{denominator}); my $str = "$$reference{numerator}/$$reference{denominator}"; $str = "ln(abs( $str ))" if $$reference{ln}; my $en = $$energy; my $command = "\n## Plot reference in the file selection dialog:\n"; $command .= "set t___oss.y = $str\n"; $command .= "newplot(x=$en, y=t___oss.y, "; $command .= "color=$config{plot}{c0}, title=\"current reference selection\", xlabel=x, ylabel=y)\n"; $command .= "erase \@group t___oss\n"; $groups{"Default Parameters"}->dispose($command, $dmode); }, ) -> pack(-side=>'left', -fill=>'x', -anchor=>'w', -padx=>2); $fr = $parent -> Frame() -> pack(-side=>'bottom', -anchor=>'w', -pady=>4); $fr -> Button(-text=>'Clear reference channels', @button_list, -command=>sub{$$reference{numerator} = 0; $$reference{denominator} = 0; $$reference{ln} = 1; $$reference{same} = 1; }) -> pack(-side=>'left', -fill=>'x', -padx=>8, -anchor=>'e'); ##$fr -> Button(-text=>'Dismiss extras', @button_list, ## -command=>sub{remove_extras($widg)}) ## -> pack(-side=>'left', -fill=>'x', -padx=>8, -anchor=>'e'); return $parent; }; sub set_bin { my $widg = $_[0]; my $ppp = $$widg{bin_card}; my $parent = $ppp -> Frame(-borderwidth=>0, -relief=>'flat'); $parent -> Label(-text=>'Data rebinning', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(); $parent -> Checkbutton(-text=>"Perform rebinning", -variable=>\$rebin{do_rebin}) -> pack(-pady=>4); my $frame = $parent -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-expand=>1, -fill=>'x'); $frame -> Label(-text=>'Absorber:', -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>0, -column=>0, -sticky=>'e'); $widget{rebin_abs} = $frame -> Entry(-width=>5, -textvariable=>\$rebin{abs}) -> grid(-row=>0, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'Edge region from:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin{emin}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>1, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>' to ', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>2); $frame -> Entry(-width=>5, -textvariable=>\$rebin{emax}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>1, -column=>3, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'eV', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>4); $frame -> Label(-text=>'Pre edge grid:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin{pre}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>2, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'eV', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>2, -sticky=>'w',); $frame -> Label(-text=>'XANES grid:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin{xanes}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>3, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'eV', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>2, -sticky=>'w',); $frame -> Label(-text=>'EXAFS grid:', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>4, -column=>0, -sticky=>'e'); $frame -> Entry(-width=>5, -textvariable=>\$rebin{exafs}, -validate=>'key', -validatecommand=>[\&set_variable, 'rebin']) -> grid(-row=>4, -column=>1, -sticky=>'w', -padx=>2); $frame -> Label(-text=>'invAng', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>4, -column=>2, -sticky=>'w',); $frame = $parent -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-expand=>1, -fill=>'x', -pady=>4); ##$frame -> Button(-text=>'Dismiss extras', -width=>5, @button_list, ## -command => sub{remove_extras($widg)} ) ## -> pack(-expand=>1, -fill=>'x', -padx=>1, -pady=>2, -side=>'right'); return $parent; }; ## sub set_favorites { ## my $widg = $_[0]; ## my $ppp = $$widg{fav_card}; ## my $parent = $ppp -> Frame(-borderwidth=>0, -relief=>'flat'); ## ## $parent -> Label(-text=>'Favorite file types', ## -font=>$config{fonts}{bold}, ## -foreground=>$config{colors}{activehighlightcolor}) ## -> pack(); ## ## my $text = $parent -> ROText(-wrap=>'word', -width=>1, -height=>10, -relief=>'flat') ## -> pack(-expand=>1, -fill=>'both'); ## $text -> insert('end', "This space will contain an as-yet unimplemented, user-definable list of file types. Selecting one will serve as a short cut to setting the column checkboxes for the numerator and denominator, allowing you to quickly specify common column selections."); ## ## my $frame = $parent -> Frame(-relief=>'flat', -borderwidth=>0) ## -> pack(-expand=>1, -fill=>'x'); ## $frame -> Button(-text=>'Dismiss extras', -width=>5, @button_list, ## -command => sub{remove_extras($widg)} ) ## -> pack(-expand=>1, -fill=>'x', -padx=>1, -pady=>2, -side=>'right'); ## ## return $parent; ## }; sub remove_extras { my $widg = $_[0]; $$widg{extras} -> packForget; $top -> update; # needed so $raw resizes correctly $$widg{extra_button} -> pack(-expand=>1, -fill=>'x', -pady=>0); $$widg{right}->pack(-expand=>1, -fill=>'both', -side=>'right', -anchor=>'n'); $$widg{databox}->pack(-expand=>1, -fill=>'both', -padx=>4, -pady=>2); $$prior_args{extra_shown} = 0; ## removing this frame says that the user does not want to do any of these ## chores, so turn them all off $preprocess{ok}=0; } ## save data in the selected space (a misnomer, since mu(E) can also ## be saved by this subroutine sub save_chi { Echo('No data!'), return unless ($current); my ($space, $in_loop, $dir) = @_; $space = lc($space); Echo("You cannot save chi for the Default Parameters"), return 0 if ($current eq "Default Parameters"); $top -> Busy; my $this = $in_loop || $current; my ($suffix, $text) = ('chi', 'chi(k)'); SWITCH: { (($suffix, $text) = ('chi1', 'k*chi(k)')), last SWITCH if ($space eq 'k1'); (($suffix, $text) = ('chi2', 'k^2*chi(k)')), last SWITCH if ($space eq 'k2'); (($suffix, $text) = ('chi3', 'k^3*chi(k)')), last SWITCH if ($space eq 'k3'); (($suffix, $text) = ('chie', 'chi(E)')), last SWITCH if ($space eq 'ke'); (($suffix, $text) = ('xmu', 'mu(E)')), last SWITCH if ($space eq 'e'); (($suffix, $text) = ('nor', 'normalized mu(E)')), last SWITCH if ($space eq 'n'); (($suffix, $text) = ('der', 'derivative mu(E)')), last SWITCH if ($space eq 'd'); (($suffix, $text) = ('bkg', 'bkg(E)')), last SWITCH if ($space eq 'b'); (($suffix, $text) = ('rsp', 'chi(R)')), last SWITCH if ($space eq 'r'); (($suffix, $text) = ('qsp', 'chi(q)')), last SWITCH if ($space eq 'q'); }; Echo("Saving $text data ...", 0); #local $Tk::FBox::a; #local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $types = [["EXAFS $text data", ".".$suffix], ['All + hidden', '*']]; ##(my $initial = join(".", $this, $suffix)) =~ s/\?/_/g; my $initial = join(".", $groups{$this}->{label}, $suffix); # spaces are common in filenames on Mac and Win, but not on un*x ($initial =~ s/\s+/_/g) unless ($is_windows or $is_darwin); ($initial =~ s/[\\:\/\*\?\'<>\|]/_/g);# if ($is_windows); my $file = q{}; if ($in_loop) { $file = File::Spec->catfile($dir, $initial); } else { $file = $top -> getSaveFile(-defaultextension=>$suffix, -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$initial, -title => "Athena: Save $text data"); }; if ($file) { ## make sure I can write to $file open F, ">".$file or do { $top -> Unbusy; Error("You cannot write to \"$file\"."); return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; ##&push_mru($file); my $stdev = ""; if ($groups{$this}->{is_merge} eq $space) { $stdev = ", $this.stddev" }; refresh_titles($groups{$this}); # make sure titles are up-to-date $groups{$this}->dispose("\$id_line = \"Athena data file -- Athena version $VERSION\""); #$groups{$this}->dispose("\$id2_line = \"Saving $groups{$this}->{label} (group=$groups{$this}->{group}) as $text\""); $groups{$this}->dispose("\$id2_line = \"Saving $groups{$this}->{label} as $text\""); my $i = 0; foreach my $l (split(/\n/, $groups{$this}->param_summary)) { ++$i; $groups{$this}->dispose("\$param_line_$i = \"$l\""); }; SWITCH: { # what about mu(E), mu0(E), pre(E), # post(E), window(?) (($space eq 'e') and ($groups{$this}->{not_data})) and do { my $esh = $groups{$this}->{bkg_eshift}; $groups{$this}->dispose("set $this.ee = $this.energy+$esh", $dmode); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.ee, $this.det)\n", $dmode); $groups{$this}->dispose("erase $this.ee", $dmode); last SWITCH; }; ($space eq 'e') and do { $groups{$this}->dispatch_bkg($dmode); my $suff = ($groups{$this}->{bkg_cl}) ? "f2" : "bkg"; my $esh = $groups{$this}->{bkg_eshift}; my $i0 = ($groups{$this}->{i0}) ? ", $this.i0" : ""; $groups{$this}->dispose("set $this.ee = $this.energy+$esh", $dmode); $groups{$this}->dispose("set $this.der = deriv($this.xmu)/deriv($this.energy)", $dmode); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.ee, $this.xmu, $this.$suff, $this.der $stdev$i0, $this.preline, $this.postline)\n", $dmode); $groups{$this}->dispose("erase $this.ee $this.der", $dmode); last SWITCH; }; ($space eq 'n') and do { ##($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); my $suff = "f2norm"; my $esh = $groups{$this}->{bkg_eshift}; my $i0 = ($groups{$this}->{i0}) ? ", $this.i0" : ""; unless ($groups{$this}->{bkg_cl}) { $groups{$this}->dispose("$this.bkg_norm=($this.bkg-$this.preline)/$groups{$this}->{bkg_step}", $dmode); $suff = "bkg_norm"; }; $groups{$this}->dispose("set $this.der_norm = deriv($this.norm)/deriv($this.energy)", $dmode); $groups{$this}->dispose("set $this.ee = $this.energy+$esh", $dmode); if ($groups{$this}->{bkg_flatten}) { my $label = "energy norm"; $label .= " bkg_norm" if (not $groups{$this}->{is_xanes}); $label .= " der_norm"; $label .= " stddev" if $groups{$this}->{is_merge}; $label .= " i0" if $groups{$this}->{i0}; my $fbkg = ($groups{$this}->{is_xanes}) ? "" : ", $this.fbkg"; $groups{$this}->dispose("write_data(file=\"$file\", label=\"$label\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.ee, $this.flat $fbkg, $this.der_norm $stdev $i0)\n", $dmode); } else { my $fbkg = ($groups{$this}->{is_xanes}) ? "" : ", $this.$suff"; $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.ee, $this.norm $fbkg, $this.der_norm $stdev $i0)\n", $dmode); }; $groups{$this}->dispose("erase $this.ee", $dmode); ($groups{$this}->{bkg_cl}) or $groups{$this}->dispose("erase $this.bkg_norm $this.der_norm", $dmode); last SWITCH; }; ($space eq 'd') and do { my $esh = $groups{$this}->{bkg_eshift}; $groups{$this}->dispatch_bkg($dmode); $groups{$this}->dispose("set $this.ee = $this.energy+$esh", $dmode); $groups{$this}->dispose("set $this.deriv = deriv($this.xmu)/deriv($this.energy)", $dmode); my $i0 = ($groups{$this}->{i0}) ? ", $this.i0" : ""; $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.ee, $this.deriv $i0)\n", $dmode); $groups{$this}->dispose("erase $this.ee $this.deriv", $dmode); last SWITCH; }; ($space eq 'b') and do { my $suff = ($groups{$this}->{bkg_cl}) ? "f2norm" : "bkg"; my $esh = $groups{$this}->{bkg_eshift}; ($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); $groups{$this}->dispose("set $this.ee = $this.energy+$esh", $dmode); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.ee, $this.$suff)\n", $dmode); $groups{$this}->dispose("erase $this.ee", $dmode); last SWITCH; }; ($space eq 'k') and do { ($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); ($groups{$this}->{update_fft}) and $groups{$this}->do_fft($dmode, \%plot_features); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.k, $this.chi $stdev, $this.win)\n", $dmode); last SWITCH; }; ($space =~ /k(\d)/) and do { # k-weighted chi(k) output (note stddev not to scale) my $kw = $1; ($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); ($groups{$this}->{update_fft}) and $groups{$this}->do_fft($dmode, \%plot_features); $groups{$this}->dispose("set $this.chik = $this.chi * $this.k**$kw", $dmode); ifeffit("set ___x = ceil($this.chik)"); # scale window to plot my $scale = 1.05 * Ifeffit::get_scalar("___x"); $groups{$this}->dispose("set $this.winout = $scale*$this.win"); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.k, $this.chik $stdev, $this.winout)\n", $dmode); $groups{$this}->dispose("erase $this.chik $this.winout", $dmode); last SWITCH; }; ($space eq 'r') and do { ($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); ($groups{$this}->{update_fft}) and $groups{$this}->do_fft($dmode, \%plot_features); ($groups{$this}->{update_bft}) and $groups{$this}->do_bft($dmode); ifeffit("set ___x = ceil($this.chir_mag)"); # scale window to plot my $scale = 1.05 * Ifeffit::get_scalar("___x"); $groups{$this}->dispose("set $this.winout = $scale*$this.rwin"); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*,\n $this.r, $this.chir_re, $this.chir_im, $this.chir_mag, $this.chir_pha, $this.winout)\n", $dmode); $groups{$this}->dispose("erase $this.winout", $dmode); last SWITCH; }; ($space eq 'ke') and do { ($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); my $e0 = $groups{$this}->{bkg_e0}; my $command = "$this.eee = $this.k^2/etok+$e0$/\n"; $command .= "write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.eee, $this.chi)\n"; $groups{$this}->dispose($command, $dmode); last SWITCH; }; ($space eq 'q') and do { ($groups{$this}->{update_bkg}) and $groups{$this}->dispatch_bkg($dmode); ($groups{$this}->{update_fft}) and $groups{$this}->do_fft($dmode, \%plot_features); ($groups{$this}->{update_bft}) and $groups{$this}->do_bft($dmode); $groups{$this}->dispose("write_data(file=\"$file\", \$id_line, \$id2_line, \$param_line_\*, \$${this}_title_\*, $this.q, $this.chiq_re, $this.chiq_im, $this.chiq_mag, $this.chiq_pha)\n", $dmode); last SWITCH; }; }; Echo("Saving $text data to $file ... done", 0); my $memory_ok = $groups{$this}->memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); } else { Echo("Saving $text data ... canceled", 0); }; $top -> Unbusy; return $text; }; sub save_marked { my $m = 0; map {$m += $_} values %marked; Error("Saving file aborted. There are no marked groups."), return 1 unless ($m); my $maxcol = Ifeffit::get_scalar('&max_output_cols') || 16; --$maxcol; Error("You cannot save more than $maxcol groups to a single file."), return if ($m>$maxcol); my $sp = $_[0]; ##local $Tk::FBox::a; ##local $Tk::FBox::b; my ($x, $y, $mess) = ('','',''); SWITCH: { ($x, $y, $mess) = ('energy','xmu', "mu(E)"), last SWITCH if ($sp eq 'e'); ($x, $y, $mess) = ('energy','norm', "normalized mu(E)"), last SWITCH if ($sp eq 'n'); ($x, $y, $mess) = ('energy','deriv', "derivative mu(E)"), last SWITCH if ($sp eq 'd'); ($x, $y, $mess) = ('energy','nderiv', "derivative norm(E)"), last SWITCH if ($sp eq 'nd'); ($x, $y, $mess) = ('k','chi', "chi(k)"), last SWITCH if ($sp eq 'k'); ($x, $y, $mess) = ('k','chi1', "k*chi(k)"), last SWITCH if ($sp eq 'k1'); ($x, $y, $mess) = ('k','chi2', "k^2*chi(k)"), last SWITCH if ($sp eq 'k2'); ($x, $y, $mess) = ('k','chi3', "k^3*chi(k)"), last SWITCH if ($sp eq 'k3'); ($x, $y, $mess) = ('energy','chi', "chi(E)"), last SWITCH if ($sp eq 'ke'); ($x, $y, $mess) = ('r','chir_mag', "the magnitude of chi(R)"), last SWITCH if ($sp eq 'rm'); ($x, $y, $mess) = ('r','chir_re', "the real part of chi(R)"), last SWITCH if ($sp eq 'rr'); ($x, $y, $mess) = ('r','chir_im', "the imaginary part of chi(R)"), last SWITCH if ($sp eq 'ri'); ($x, $y, $mess) = ('q','chiq_mag', "the magnitude of chi(q)"), last SWITCH if ($sp eq 'qm'); ($x, $y, $mess) = ('q','chiq_re', "the real part of chi(q)"), last SWITCH if ($sp eq 'qr'); ($x, $y, $mess) = ('q','chiq_im', "the imaginary part of chi(q)"), last SWITCH if ($sp eq 'qi'); }; my $types = [['All Files', '*'],[$x, '.'.$y]]; my $path = $current_data_dir || Cwd::cwd; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"marked.".$y, -title => "Athena: Save marked groups as $mess"); return unless $file; ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\"."); return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file); Echo("Saving $mess for each marked group ..."); $top -> Busy; $groups{$current} -> dispose("\n## saving marked groups as columns in a file", $dmode); my @list = (&sorted_group_list); ## determine first marked group so we can use its energy array my $first; foreach (@list) { ($first = $_), last if $marked{$_}; }; my ($label, $alt_label) = ($x, $x); my $command = "file=\"$file\", \$marked_title_\*, "; $groups{$current}->dispose("\$marked_title_1 = \"Athena multicolumn data file -- Athena version $VERSION\""); my $erase = "erase \$marked_title_1\n"; $groups{$current}->dispose("\$marked_title_2 = \"This file contains $mess from:\""); $erase .= "erase \$marked_title_2\n"; if ($x eq "energy") { $groups{$first}->dispose("set $first.ee = $first.energy+$groups{$first}->{bkg_eshift}", $dmode); $command .= "$first.ee"; $erase .= "erase $first.ee\n"; } else { $command .= "$first.$x"; }; my $ncol = 0; my $stan; foreach my $g (@list) { next unless $marked{$g}; next if (($x ne 'energy') and ($groups{$g}->{not_data})); next if (($x eq 'energy') and (($groups{$g}->{is_chi}) or ($groups{$g}->{is_rsp}) or ($groups{$g}->{is_qsp}))); next if (($x eq 'k') and (($groups{$g}->{is_rsp}) or ($groups{$g}->{is_qsp}))); next if (($x eq 'r') and ($groups{$g}->{is_qsp})); ## bring up to date if needed $groups{$g}->dispatch_bkg($dmode) if $groups{$g}->{update_bkg}; $groups{$g}->do_fft($dmode, \%plot_features) if (($x =~ /^[qr]$/) and $groups{$g}->{update_fft}); $groups{$g}->do_bft($dmode) if (($x eq 'q') and $groups{$g}->{update_bft}); ## column label (my $this_lab = $groups{$g}->{label}) =~ s/[^A-Za-z0-9_&:?@~]+/_/g; $label .= " $this_lab"; ## interpolate if energy and not the first column my $yy = $y; ($ncol) or ($stan = $g); if (($ncol) and ($y eq 'deriv')) { my ($e0stan, $e0g) = ($groups{$stan}->{bkg_eshift},$groups{$g}->{bkg_eshift}); $yy = sprintf "deriv_%s", $ncol+1; $groups{$g}->dispose("set $g.$yy = deriv($g.xmu)/deriv($g.energy)", $dmode); $groups{$g}->dispose("set $g.$yy = qinterp($g.energy+$e0g, $g.$yy, $stan.energy+$e0stan)", $dmode); $erase .= "erase $g.$yy\n"; } elsif ($y eq 'nderiv') { my ($e0stan, $e0g) = ($groups{$stan}->{bkg_eshift},$groups{$g}->{bkg_eshift}); $yy = sprintf "nderiv_%s", $ncol+1; $groups{$g}->dispose("set $g.$yy = deriv($g.norm)/deriv($g.energy)", $dmode); $groups{$g}->dispose("set $g.$yy = qinterp($g.energy+$e0g, $g.$yy, $stan.energy+$e0stan)", $dmode); $erase .= "erase $g.$yy\n"; } elsif (($ncol) and ($x eq 'energy')) { my ($e0stan, $e0g) = ($groups{$stan}->{bkg_eshift},$groups{$g}->{bkg_eshift}); $yy = sprintf "%s_%s", $y, $ncol+1; if (($y eq 'norm') and $groups{$g}->{bkg_flatten}) { $groups{$g}->dispose("set $g.$yy = qinterp($g.energy+$e0g, $g.flat, $stan.energy+$e0stan)", $dmode); } else { $groups{$g}->dispose("set $g.$yy = qinterp($g.energy+$e0g, $g.$y, $stan.energy+$e0stan)", $dmode); }; $erase .= "erase $g.yy\n"; } elsif ($y =~ /chi(\d)/) { $yy = sprintf "%s_%s", $y, $ncol+1; my $kw = $1; $groups{$g}->dispose("set $g.$yy = $g.chi * $g.k**$kw", $dmode); $erase .= "erase $g.$yy\n"; } else { $yy = sprintf "%s_%s", $y, $ncol+1; if ($y eq 'deriv') { $groups{$g}->dispose("set $g.$yy = deriv($g.xmu)/deriv($g.energy)", $dmode); } elsif (($y eq 'norm') and ($groups{$g}->{bkg_flatten})) { $groups{$g}->dispose("set $g.$yy = $g.flat", $dmode); } else { $groups{$g}->dispose("set $g.$yy = $g.$y", $dmode); }; $erase .= "erase $g.$yy\n"; }; $command .= ", $g.$yy"; ++$ncol; $alt_label .= " $ncol"; my $nmess = $ncol+1; my $ntit = $ncol+2; $groups{$g}->dispose("\$marked_title_$ntit = \"$groups{$g}->{label} (column $nmess)\""); $erase .= "erase \$marked_title_$ntit\n" }; $Text::Wrap::huge = 'overflow'; ## extremely long column label strings can lead to weirdness as the ifeffit ## string gets written past the end. if it's too long, use he alt_label, ## which is boring and non-descriptive, but safe if (length($label) < 255) { $command .= ", label=\"$label\""; } else { $command .= ", label=\"$alt_label\""; }; $command = wrap("write_data(", " ", $command.")"); ##$command .= ",\n label=\"$label\")"; $groups{$current} -> dispose($command, $dmode); $groups{$current} -> dispose($erase, $dmode); # clean up the mess $top -> Unbusy; Echo("Saving $mess for each marked group ... done!"); }; sub save_each { my ($sp) = @_; my $m = 0; map {$m += $_} values %marked; Error("Saving files aborted. There are no marked groups."), return 1 unless ($m); my $d = $top->DialogBox(-title => "Artemis: Save each marked group to a directory", -buttons => ["Select", "Cancel"], ##-popover => 'cursor' ); my $curr_dir = $current_data_dir; my $label = $d -> add('Label', -textvariable=>\$curr_dir) -> pack(-fill => "x", -expand => 1); my $fr = $d -> add('Frame') -> pack(-fill => "both", -expand => 1); ## ----> need a create new directory button <---- my $dt = $fr->Scrolled('DirTree', -scrollbars => 'osoe', -width => 55, -height => 20, -selectmode => 'browse', -exportselection => 1, -directory => $current_data_dir, -browsecmd => sub { $curr_dir = shift }, # With this version of -command a double-click will # select the directory ##-command => sub { $ok = 1 }, # With this version of -command a double-click will # open a directory. Selection is only possible with # the Ok button. #-command => sub { $d->opencmd($_[0]) }, ) ->pack(-fill => "both", -expand => 1); my $this = $d -> Show(); Echo("Not saving each marked file"), return if ($this eq 'Cancel'); my $text = q{}; my @list = (&sorted_group_list); foreach my $g (@list) { next if not $marked{$g}; Echonow("Saving $groups{$g}->{label} in \"$curr_dir\" ..."); $text = save_chi($sp, $g, $curr_dir); }; Echo("Saved $text data to \"$curr_dir\" ..."); }; sub set_defaults { my ($group, $space, $is_xmudat) = @_; SWITCH:{ ($space =~ /[aenx]/) and do { ## set e0, kmax, Emax values if ($is_xmudat) { # for an xmu.dat file use computed e0 my @x = Ifeffit::get_array("$group.energy"); my $omega = $x[0]; @x = Ifeffit::get_array("$group.e_wrt0"); $omega -= $x[0]; $omega += $is_xmudat; ##print "omega = $omega\n"; $groups{$group} -> make(bkg_e0=>$omega, bkg_spl1=>0, update_bkg=>1, bkg_flatten=>1, bkg_fixstep=>1, bkg_step=>1.0); } else { # else look for max first deriv $groups{$group} -> dispose("## need to get e0 to set defaults...\npre_edge(\"$group.energy+$groups{$group}->{bkg_eshift}\", $group.xmu)\n", $dmode); my $e0 = Ifeffit::get_scalar("e0"); unless ($e0) { # deal with situation where pre_edge $groups{$group} -> # fails to return an e0 value dispose("## failed to find e0 with the pre_edge command, take max of derivative", $dmode); my $sets = "set($group.derv = deriv($group.xmu)/deriv($group.energy),\n"; $sets .= " i___i = ceil($group.derv),\n"; $sets .= " i___i = nofx($group.derv, i___i))\n"; $groups{$group} -> dispose($sets, $dmode); $e0 = Ifeffit::get_scalar("i___i"); if ($e0 < 5) { $e0 = 15; $groups{$group} -> dispose("## max of derivative was very close to the beginning of the data, e0 set to 15th data point", $dmode); }; my @array = Ifeffit::get_array("$group.energy"); $e0 = $array[$e0-1]; $groups{$group} -> dispose("erase i___i $group.derv", $dmode); }; $groups{$group} -> make(bkg_e0=>$e0); }; ## set defaults of the various range parameters my ($pre1, $pre2, $nor1, $nor2, $spl1, $spl2, $kmin, $kmax) = set_range_params($group); $groups{$group} -> make( bkg_pre1 => $pre1, bkg_pre2 => $pre2, bkg_nor1 => $nor1, bkg_nor2 => $nor2, bkg_spl1 => $spl1, bkg_spl2 => $spl2, bkg_spl1e => $groups{$group}->k2e($spl1), bkg_spl2e => $groups{$group}->k2e($spl2), fft_kmin => $kmin, fft_kmax => $kmax, update_bkg => 1, ); if ($groups{$group}->{is_xmudat}) { $groups{$group}->make(bkg_nor2=>$groups{$group}->{bkg_spl2e}); }; if ($groups{$group}->{fft_kmax} == 999) { if ($groups{$group}->{is_xanes}) { $groups{$group}->make(fft_kmax=>$groups{$group}->e2k($config{xanes}{cutoff})); } else { $groups{$group} -> kmax_suggest(\%plot_features); ## if ($groups{$group}->{fft_kmax} < EPSI) { ## $groups{$group} -> dispose("set ___x = ceil($group.k)\n", 1); ## $groups{$group} -> make(fft_kmax=>Ifeffit::get_scalar("___x")); ## }; }; }; last SWITCH; }; ($space eq 'd') and do { my @en = Ifeffit::get_array("$group.energy"); $groups{$group} -> make(bkg_e0=>$en[0]-$plot_features{emin}); last SWITCH; }; ($space eq 'k') and do { $groups{$group}->dispose("___x = ceil($group.k)\n", 1); my $maxk = Ifeffit::get_scalar("___x"); ## need to set fft_kmax correctly $groups{$group} -> make(fft_kmax=>$maxk, update_bkg=>0, fft_pc=>'off'); last SWITCH; }; }; }; sub set_range_params { my $group = $_[0]; ## PRE1 my @en = Ifeffit::get_array("$group.energy"); my $firstE = ($en[1] - $groups{$group}->{bkg_e0}); my $secondE = ($en[2] - $groups{$group}->{bkg_e0}); #my $pre1 = $groups{$group}->{bkg_pre1}; my $pre1 = $groups{$group}->Default('bkg_pre1') || $config{bkg}{pre1}; ($pre1 *= 1000) if (($pre1 > -1) and ($pre1 < 1)); PRE1: { ($pre1 = $firstE+$pre1), last PRE1 if ($pre1 > 0); ($pre1 = $secondE), last PRE1 if ($pre1 == 0); ($pre1 = $secondE), last PRE1 if ($pre1 < $secondE); }; ## PRE2 #my $pre2 = $groups{$group}->{bkg_pre2}; my $pre2 = $groups{$group}->Default('bkg_pre2') || $config{bkg}{pre2}; ($pre2 *= 1000) if (($pre2 > -1) and ($pre2 < 1)); PRE2: { ($pre2 = $firstE+$pre2), last PRE2 if ($pre2 > 0); ($pre2 = $secondE/2), last PRE2 if ($pre2 < $secondE); }; (($pre1,$pre2) = ($pre2,$pre1)) if ($pre1 > $pre2); #($pre2 = ($pre1>30) ? $pre1+30 : $pre1/2) if ($pre1 < $pre2); ## NOR1 my $lastE = ($en[$#en] - $groups{$group}->{bkg_e0}); #my $nor1 = $groups{$group}->{bkg_nor1}; my $nor1 = $groups{$group}->Default('bkg_nor1') || $config{bkg}{nor1}; ($nor1 *= 1000) if (($nor1 > 0) and ($nor1 < 5)); NOR1: { if ($groups{$group}->{is_xanes}) { $nor1 = $config{xanes}{nor1}; ($nor1 += $lastE) if ($nor1 < 0); last NOR1; }; ($nor1 = $lastE/5), last NOR1 if ($nor1 > $lastE); ($nor1 = $lastE+$nor1), last NOR1 if ($nor1 < 0); }; ## NOR2 my $nor2 = $groups{$group}->Default('bkg_nor2') || $groups{$group}->{bkg_nor2}; ($nor2 *= 1000) if (($nor2 > -5) and ($nor2 < 5)); NOR2: { if ($groups{$group}->{is_xanes}) { $nor2 = $config{xanes}{nor2}; if ($nor2 < 0) { $nor2 += $lastE } elsif ($nor2 == 0) { $nor2 = $lastE } elsif ($nor2 > $lastE) { $nor2 = $lastE }; last NOR2; }; ($nor2 = $lastE), last NOR2 if ($nor2 > $lastE); ($nor2 = $lastE), last NOR2 if ($nor2 == 0); ($nor2 = $lastE+$nor2), last NOR2 if ($nor2 < 0); }; ($nor1 > $nor2) and (($nor1, $nor2) = ($nor2, $nor1)); ## SPL1 my $lastk = $groups{$group}->e2k($lastE); my $spl1 = $groups{$group}->Default('bkg_spl1') || $groups{$group}->{bkg_spl1}; SPL1: { ($spl1 = 0.5), last SPL1 if ($groups{$group}->{is_xanes}); ($spl1 = 0.5), last SPL1 if ($spl1 > $lastk); ($spl1 = $lastk+$spl1), last SPL1 if ($spl1 < 0); }; ## SPL2 my $spl2 = $groups{$group}->Default('bkg_spl2') || $groups{$group}->{bkg_spl2}; SPL2: { ($spl2 = $lastk), last SPL2 if ($groups{$group}->{is_xanes}); ($spl2 = $lastk), last SPL2 if ($spl2 > $lastk); ($spl2 = $lastk), last SPL2 if ($spl2 == 0); ($spl2 = $lastk+$spl2), last SPL2 if ($spl2 < 0); }; ($spl1 > $spl2) and (($spl1, $spl2) = ($spl1, $lastk)); ## FFT_KMIN my $kmin = $groups{$group}->Default('fft_kmin') || $groups{$group}->{fft_kmin}; KMIN: { ($kmin = 2), last KMIN if ($groups{$group}->{is_xanes}); ($kmin = 2), last KMIN if ($kmin > $lastk); ($kmin = $lastk+$kmin), last KMIN if ($kmin < 0); }; ## FFT_KMAX my $kmax = $groups{$group}->Default('fft_kmax') || $groups{$group}->{fft_kmax}; KMAX: { ($kmax = $lastk), last KMAX if ($groups{$group}->{is_xanes}); ($kmax = 999), last KMAX if (not $kmax); ($kmax = $lastk), last KMAX if ($kmax > $lastk); ($kmax = $lastk+$kmax), last KMAX if ($kmax < 0); }; #($kmax = $lastk) if ($kmax < EPSI); ($kmin > $kmax) and (($kmin, $kmax) = ($kmax, $kmin)); ##print "in set_range: $group $kmax\n"; ($pre2 = $pre1+5) if ($pre2 < $pre1); ($nor2 = $nor1+50) if ($nor2 < $nor1); ($spl2 = $spl1+50) if ($spl2 < $spl1); ($kmax = $kmin+5) if ($kmax < $kmin); return ($pre1, $pre2, $nor1, $nor2, $spl1, $spl2, $kmin, $kmax); }; ## first arg is 1 when this is called from the Help menu, 0 otherwise ## second arg is 1 if called after reading a file, 0 otherwise sub memory_check { my ($just_checking, $reading_file) = @_; Echo ("Cannot check memory with this version of Ifeffit"), return 0 if ($max_heap == -1); my $free = Ifeffit::get_scalar("\&heap_free"); my $used = $max_heap - $free; my $ngr = keys %groups; --$ngr; Echo("You have not used any memory yet."), return 0 unless $ngr; my $per = ($ngr) ? $used / $ngr : 0; my $more = ($ngr) ? int($free / $per) : 0; $per = int($per/1024); $free = int($free/1024); $used = int($used/1024); my $net = int($max_heap / 1024); my $report = "\n\nNumber of groups: $ngr Memory used per group: $per kB Memory space used: $used kB Memory space free: $free kB Total memory space: $net kB Approximate number of groups available: $more "; if ($just_checking) { my $message = "Ifeffit's current memory usage:$report"; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $message, -title => 'Athena: memory check', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return 0; } elsif ($more < 2) { my $message = "Ifeffit is nearly out of memory space!!! Athena will not read more data until you delete some groups.\n\n$report"; my $dialog = $top -> Dialog(-bitmap => 'error', -text => $message, -title => 'Athena: Out of memory space', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return -1; } elsif (($more < 5) and $reading_file) { my $message = "You are running out of Ifeffit memory space!!! Reading this data group is probably ok, but you need to delete some groups before reading more data.\n\n$report"; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => $message, -title => 'Athena: memory space running low', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return 1; } elsif (($more < 10) and (not $reading_file)) { my $message = "You are running out of Ifeffit memory space!!! You should probably delete some groups to free up space before continuing with any operation.\n\n$report"; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => $message, -title => 'Athena: memory space running low', -buttons => ['OK'], -default_button => 'OK'); my $response = $dialog->Show(); return 1; }; return 1; }; sub fetch_url { my $remote = ""; my $label = "URL of the remote file: "; my $dialog = get_string($dmode, $label, \$remote, \@web_buffer); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Aborting web fetch of data."), return unless ($remote); Echo("Fetching $remote ..."); $top -> Busy; my @parts = split(/\//, $remote); (-d $webdir) or mkpath($webdir); my $local = File::Spec->catfile($webdir, $parts[$#parts]); my $response = getstore($remote, $local); $top -> Unbusy; Echo("$remote: HTTP status $response -- " . status_message($response)); return unless (-e $local); push @web_buffer, $remote; &read_file(0, $local); }; sub purge_web_cache { return unless -d $webdir; opendir C, $webdir; map { my $f = File::Spec->catfile($webdir, $_); -f $f and unlink $f} (grep !/^\.{1,2}$/, readdir C); closedir C; Echo("Purged web cache: $webdir"); }; ## this wacko sub is to satisfy the Aussie contingent. The output ## file is something that can be read in by Xfit. The idea is for ## someone to use Athena for data processing and Xfit for data ## analysis. Whatever. sub write_xfit_file { Error("Only mu(E) data can be saved as an xfit file."), return unless ($groups{$current}->{is_xmu}); #local $Tk::FBox::a; #local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $types = [["Xfit data", ".xfit"], ['All', '*']]; my $initial = join(".", $groups{$current}->{label}, "xfit"); # spaces are common in filenames on Mac and Win, but not on un*x ($initial =~ s/\s+/_/g) unless ($is_windows or $is_darwin); ($initial =~ s/[\\:\/\*\?\'<>\|]/_/g);# if ($is_windows); my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$initial, -title => "Athena: Save Xfit data"); Echo("Saving Xfit data ... canceled", 0), return unless ($file); my ($com,$sep) = ("", ","); # xfit-able #my ($com,$sep) = ("#", " "); # readable by gnuplot #Error("Cannot write to $file"), return unless (-w $file); open F, ">".$file; ## write boilerplate headers printf F ("%sAVERAGE %s ABSORBER %s %s EDGE %s %s E0 %.2f eV %s ", $com, $com, ucfirst(Chemistry::Elements::get_name($groups{$current}->{bkg_z})), $com, $groups{$current}->{fft_edge}, $com, $groups{$current}->{bkg_e0}, $com ); printf F ("%sSPLINE %s ABSORBER %s %s EDGE %s %s E0 %.2f eV %s WEIGHT K**%.1f %s WINDOW %.2f-%.2f (0.20) angstrom**-1 %s BACKGROUND %s SPLINE %s CORRECTION OFF %s ", $com, $com, ucfirst(Chemistry::Elements::get_name($groups{$current}->{bkg_z})), $com, $groups{$current}->{fft_edge}, $com, $groups{$current}->{bkg_e0}, $com, $groups{$current}->{bkg_kw}, $com, $groups{$current}->{bkg_spl1}, $groups{$current}->{bkg_spl2}, $com, $com, $com, $com); print F $com . "DATA $com EV ENERGY $com EV X-ray energy in eV $com RAW ABSORBANCE $com RAW Sample absorbance $com FOIL Foil absorbance $com BACKGROUND PREEDGE $com BACKGROUND Background absorbance $com NORMAL Normalised absorbance $com SPLINE Polynomial spline $com K K-SCALE $com K Photoelectron momentum $com XAFS EXAFS $com XAFS X-ray absorption fine structure $com $com EV RAW BACKGROUND NORMAL SPLINE K XAFS "; ## columns: energy, mu, pre-edge, norm, normbkg, k, chik ## k is converted from E, negative values set to 0 ## comma separated my $gp = $groups{$current}->{group}; my @e = Ifeffit::get_array("$gp.energy"); my @x = Ifeffit::get_array("$gp.xmu"); my @b = Ifeffit::get_array("$gp.bkg"); my @n = Ifeffit::get_array("$gp.norm"); my $e0 = $groups{$current}->{bkg_e0}; foreach my $i (0 .. $#e) { my $pre = $groups{$current}->{bkg_int} + $groups{$current}->{bkg_slope}*($e[$i] + $groups{$current}->{bkg_eshift}); my $normbkg = ($b[$i] - $pre)/$groups{$current}->{bkg_step}; my $k = ($e[$i] < $e0) ? "0" : sprintf("%.5f",sqrt(ETOK * ($e[$i]-$e0))); my $chik = $n[$i] - $normbkg; printf F " %.5f%s%.11f%s%.11f%s%.11f%s%.11f%s%s%s%.11f\n", $e[$i], $sep, $x[$i], $sep, $pre, $sep, $n[$i], $sep, $normbkg, $sep, $k, $sep, $chik; }; close F; Echo("Wrote $groups{$current}->{label} to an Xfit file."); }; ## END OF DATA INPUT SUBSECTION ########################################################################################## �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/prefs.pl��������������������������������������������������������������0000644�0001750�0001750�00000070740�10776470450�017007� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## Athena's preferences dialog sub prefs { my %prefs_params = (); &read_config(\%prefs_params); #$Data::Dumper::Indent = 2; #print Data::Dumper->Dump([\%prefs_params], [qw/prefs_params/]); #$Data::Dumper::Indent = 0; $fat_showing = 'prefs'; $hash_pointer = \%prefs_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $prefs = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$prefs -> packPropagate(0); $which_showing = $prefs; $prefs_params{save} = 0; $prefs -> Label(-text=>"Edit Preferences", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); my $labframe = $prefs -> LabFrame(-label=>'All parameters', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-side=>'left', -expand=>1, -fill=>'both'); my $tree; $tree = $labframe -> Scrolled('Tree', -scrollbars => 'se', -width => 15, -background => $config{colors}{hlist}, -browsecmd => sub{&browse_variable($tree, \%prefs_params)}, ) -> pack(-expand=>1, -fill=>'both'); $tree->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $tree->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $prefs -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{ my $response = 'No'; if ($prefs_params{save}) { my $message = ($prefs_params{save} eq -1) ? "You have applied the preferences, but have not saved them for future sessions. Would you like to save your new preference selections?" : "Would you like to apply and save your new preference selections?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: preferences...', -buttons => ["Apply", "Apply and save", "Return"], -default_button => 'Return'); $response = $dialog->Show(-popover => 'cursor'); } &prefs_apply(\%prefs_params) if ($response =~ /Apply/); &prefs_save(\%prefs_params) if ($response =~ /Save/); &reset_window($prefs, "preferences", 0); Echo("Your preferences were applied and saved to $personal_rcfile") if ($response =~ /(Apply|Save)/); }) -> pack(-side=>'bottom', -fill=>'x'); $prefs_params{future} = $prefs -> Button(-text=>'Save changes for future sessions', @button_list, -state=>'disabled', -command=>sub{ &prefs_apply(\%prefs_params); &prefs_save(\%prefs_params); $prefs_params{apply} ->configure(-state=>'disabled'); $prefs_params{future}->configure(-state=>'disabled'); } ) -> pack(-side=>'bottom', -fill=>'x'); $widget{prefs_future} = $prefs_params{future}; $prefs_params{apply} = $prefs -> Button(-text=>'Apply changes to this session', @button_list, -state=>'disabled', -command=>sub{ &prefs_apply(\%prefs_params); $prefs_params{apply} ->configure(-state=>'disabled'); } ) -> pack(-side=>'bottom', -fill=>'x'); $widget{prefs_apply} = $prefs_params{apply}; my $frame = $prefs -> Frame(-relief=>'flat') -> pack(-side=>'right', -expand=>1, -fill=>'both'); $prefs_params{parameter_label} = $frame -> Label(-text=>'Parameter: ', -font=>$config{fonts}{small}, -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e'); $prefs_params{parameter} = $frame -> Label(-text=>'', -font=>$config{fonts}{small}, -justify=>'left') -> grid(-row=>0, -column=>1, -sticky=>'ew'); $frame -> Label(-text=>'Type: ', -font=>$config{fonts}{small}, -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $prefs_params{type} = $frame -> Label(-text=>'', -font=>$config{fonts}{small}, -width=>1, -justify=>'left') -> grid(-row=>1, -column=>1, -sticky=>'ew'); $frame -> Label(-text=>"Athena's Default: ", -font=>$config{fonts}{small}, -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $prefs_params{default} = $frame -> Label(-text=>'', -font=>$config{fonts}{small}, -justify=>'left') -> grid(-row=>2, -column=>1, -sticky=>'ew'); $frame -> Label(-text=>'Value: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>0, -sticky=>'e'); $prefs_params{values} = $frame -> Label(-text=>'', -font=>$config{fonts}{small}, -justify=>'left') -> grid(-row=>3, -column=>1, -sticky=>'ew'); $labframe = $frame -> LabFrame(-label=>'Description', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> grid(-row=>4, -column=>0, -columnspan=>2, -sticky=>'nsew',); $prefs_params{description} = $labframe -> Scrolled('ROText', -scrollbars=>'oe', -wrap=>'word', -font=>$config{fonts}{small}, -width=>1, -height=>18) -> pack(-expand=>1, -fill=>'both'); $prefs_params{description} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widget{prefs_all} = $frame -> Button(-text=>"Set ALL params to Athena's defaults", @button_list, -command=>[\&prefs_restore_all, \%prefs_params, $tree]) -> grid(-row=>5, -column=>0, -columnspan=>2, -sticky=>'ew'); disable_mouse3($prefs_params{description}->Subwidget('rotext')); $prefs_params{description} -> tagConfigure('descr', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2,); $prefs_params{description} -> tagConfigure('warn', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2, -foreground=>'red3',); $prefs_params{description} -> tagConfigure('units', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2, -foreground=>'green4',); $prefs_params{description} -> tagConfigure('restart', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2, -foreground=>'darkviolet',); foreach my $s (@{$prefs_params{order}}) { $tree -> add($s, -text=>$s); foreach my $v (@{$prefs_params{$s}{order}}) { my $this = $s.".".$v; $tree -> add($this, -text=>$v); $tree -> setmode($this, 'none'); $prefs_params{$s}{$v}{new} = $config{$s}{$v}; }; $tree -> setmode($s, 'close'); $tree -> close($s); }; $tree->autosetmode(); ## save, so it can be unbound if changed (this is the global variable) $user_key = $config{general}{user_key}; $top -> update; }; sub browse_variable { my ($tree, $rhash) = @_; my $this = $tree->infoAnchor; return unless $this; my ($s, $v) = split(/\./, $this); my $frame = $$rhash{values}->parent; return unless $s; unless ($v) { $$rhash{parameter_label} -> configure(-text=>"Section: "); $$rhash{parameter} -> configure(-text=>$s); $$rhash{type} -> configure(-text=>""); $$rhash{default} -> configure(-text=>""); $$rhash{description} -> delete(qw(1.0 end)); $$rhash{description} -> insert('end', $$rhash{$s}{description}, 'descr'); $$rhash{default} -> gridForget(); $$rhash{default} = $frame -> Label(-text=>'', -justify=>'left') -> grid(-row=>2, -column=>1, -padx=>2, -sticky=>'ew'); $$rhash{values} -> gridForget(); $$rhash{values} = $frame -> Label(-text=>'',) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); #$tree -> open($this) if ($tree->getmode($this) eq 'open'); return; }; $$rhash{values} -> gridForget(); ##$$rhash{values} -> bind('<Any-KeyPress>'); $$rhash{parameter_label} -> configure(-text=>"Parameter: "); $$rhash{parameter} -> configure(-text=>$v); $$rhash{type} -> configure(-text=>$$rhash{$s}{$v}{type}); $$rhash{default} -> gridForget(); $$rhash{default} = $frame -> Button(-text=>"", -borderwidth=>1, -command=>sub{ ## restore the default value $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{default}; $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{windows} if (exists $$rhash{$s}{$v}{windows} and $is_windows); if ($$rhash{$s}{$v}{type} eq 'boolean') { $$rhash{$s}{$v}{new} = ($$rhash{$s}{$v}{new} eq 'true') ? $$rhash{$s}{$v}{onvalue} : 0; } elsif ($$rhash{$s}{$v}{type} eq 'keypress') { $$rhash{values} -> delete(0, 'end'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); }; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); ## and make sure it is displayed properly $tree -> KeyboardBrowse; }) -> grid(-row=>2, -column=>1, -padx=>2, -sticky=>'ew'); if (exists $$rhash{$s}{$v}{windows} and $is_windows) { $$rhash{default} -> configure(-text=>$$rhash{$s}{$v}{windows}); } else { $$rhash{default} -> configure(-text=>$$rhash{$s}{$v}{default}); }; #$$rhash{parameter} -> configure(-text=>$v); $$rhash{description} -> delete(qw(1.0 end)); $$rhash{description} -> insert('end', $$rhash{$s}{$v}{description}, 'descr'); if ($s eq 'fonts') { my $rcfile = $groups{"Default Parameters"} -> find('athena', 'rc_personal'); $$rhash{description} -> insert('end', "\n\nFonts cannot currently be changed interactively. You will need to edit $rcfile by hand.", 'warn'); } elsif ($$rhash{$s}{$v}{type} eq 'color') { $$rhash{description} -> insert('end', "\n\nPress the colored \"Value\" button to change this color.", 'descr'); } elsif ($$rhash{$s}{$v}{type} eq 'regex') { $$rhash{description} -> insert('end', "\n\nThis parameter must be a valid Perl regular expression.", 'warn'); }; ##$$rhash{description} -> insert('end', "\n\nMost color changes (with the exception of the \"current\" color) do not take effect until the next time Athena is started. That will be fixed in a future version of Athena.", 'descr') ## if ($s eq 'colors'); $$rhash{description} -> insert('end', "\n\nThe units of this parameter are $$rhash{$s}{$v}{units}.", 'units') if (exists $$rhash{$s}{$v}{units}); $$rhash{description} -> insert('end', "\n\nYou must restart Athena to see the effect of changing this parameter.", 'restart') if (exists $$rhash{$s}{$v}{restart} and (not (($s eq 'fonts') or ($$rhash{$s}{$v}{type} eq 'font')))); $$rhash{description} -> insert('end', "\n\nPress the \"Default\" button to restore Athena's default value for this variable.", 'descr'); SWITCH: { ($$rhash{$s}{$v}{type} eq 'string') and do { $$rhash{values} = $frame -> Entry(-width=>12, -validate=>'key', -validatecommand=>[\&prefs_string, join(".", $s,$v), $rhash]) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); $$rhash{values} -> configure(-validate=>'none'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> configure(-validate=>'key'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'regex') and do { $$rhash{values} = $frame -> Entry(-width=>12, -validate=>'key', -validatecommand=>[\&prefs_string, join(".", $s,$v), $rhash]) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); $$rhash{values} -> configure(-validate=>'none'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> configure(-validate=>'key'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'real') and do { $$rhash{values} = $frame -> Entry(-width=>12, -validate=>'key', -validatecommand=>[\&prefs_real, join(".", $s,$v), $rhash]) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); $$rhash{values} -> configure(-validate=>'none'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> configure(-validate=>'key'); last SWITCH; }; ## need to set the save flag ($$rhash{$s}{$v}{type} eq 'positive integer') and do { $$rhash{values} = $frame -> NumEntry(-width => 4, -orient => 'horizontal', -foreground => $config{colors}{foreground}, -textvariable => \$$rhash{$s}{$v}{new}, -minvalue => $$rhash{$s}{$v}{minint}||0, -maxvalue => $$rhash{$s}{$v}{maxint}, -browsecmd => [\&prefs_modified, $rhash], -command => [\&prefs_modified, $rhash], ) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'w'); $$rhash{values} -> configure( -value=>$$rhash{$s}{$v}{new}); ## crufty solution to the lack of a callback for NumEntry $$rhash{apply} -> configure(-state=>'normal'); $$rhash{future} -> configure(-state=>'normal'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'list') and do { my @vals = split(" ", $$rhash{$s}{$v}{values}); $$rhash{values} = $frame -> Optionmenu(-font=>$config{fonts}{small}, -borderwidth=>1, -textvariable=>\$$rhash{$s}{$v}{new} ) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); foreach my $vl (@vals) { $$rhash{values} -> command(-label => $vl, -command=>sub{$$rhash{$s}{$v}{new}=$vl; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); } ); }; last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'boolean') and do { $$rhash{values} = $frame -> Checkbutton(-text=>$v, -onvalue=>$$rhash{$s}{$v}{onvalue}, -offvalue=>$$rhash{$s}{$v}{offvalue}||0, -selectcolor=> $config{colors}{single}, -variable=>\$$rhash{$s}{$v}{new}, -command=> sub{ $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); $$rhash{save} = 1; }) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'keypress') and do { $$rhash{values} = $frame -> Entry(-width=>12, -justify=>'center') -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> bind('<Any-KeyPress>' => sub { my($c) = @_; my $e = $c->XEvent; my $keysym = $e->K; $$rhash{$s}{$v}{new} = $keysym; $$rhash{values} -> delete(0, 'end'); $$rhash{values} -> insert('end', $keysym); $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); }); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'color') and do { my $color = $$rhash{$s}{$v}{new}; my ($r, $g, $b) = $frame -> rgb($color); #print join(" ", $color, $r, $g, $b), $/; my $acolor = sprintf("#%4.4x%4.4x%4.4x", int($r*0.85), int($g*0.85), int($b*0.85)); ($acolor = "#300030003000") if ($acolor eq "#000000000000"); #print $acolor, $/; $$rhash{values} = $frame -> Button(-background=>$color, -activebackground=>$acolor, -borderwidth=>1, -command=>sub{ my $color = ""; #$top->Busy(-recurse=>1); $color = $$rhash{values}->chooseColor(-initialcolor=>$$rhash{$s}{$v}{new}); #$top->Unbusy; return unless defined($color); $$rhash{values}->configure(-background=>$color, -activebackground=>$color); $$rhash{$s}{$v}{new}=$color; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); }) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'font') and do { $$rhash{values} = $frame -> Button(-foreground=>'black', -borderwidth=>1, -text=>'abc ABC 123', -font=>$$rhash{$s}{$v}{new}, -command=>sub{Error("Changing fonts interactively is not yet supported. You can edit ".$groups{'Default Parameters'} -> find('athena', 'rc_personal')." by hand.")}) -> grid(-row=>3, -column=>1, -padx=>2, -sticky=>'ew'); last SWITCH; }; }; }; ## validate command for a string type variable (no restrictions) sub prefs_string { my ($k, $hash, $entry) = (shift, shift, shift); my ($s, $v) = split(/\./, $k); $$hash{$s}{$v}{new} = $entry; $$hash{save} = 1; $$hash{apply} ->configure(-state=>'normal'); $$hash{future}->configure(-state=>'normal'); #print join(" ", ">>>", $s, $v, $$hash{save}, $$hash{$s}{$v}, $/); return 1; }; sub prefs_modified { my $hash = shift; $$hash{save} = 1; $$hash{apply} ->configure(-state=>'normal'); $$hash{future}->configure(-state=>'normal'); return 1; }; ## validate command for a real type variable (must be a +/-real) sub prefs_real { my ($k, $hash, $entry) = (shift, shift, shift); my ($s, $v) = split(/\./, $k); #print join(" ", $s, $v, $entry, $hash, $/); ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*-$/) and return 1; # error checking ... ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; $$hash{$s}{$v}{new} = $entry; $$hash{save} = 1; $$hash{apply} ->configure(-state=>'normal'); $$hash{future}->configure(-state=>'normal'); #print join(" ", ">>>", $s, $v, $$hash{save}, $$hash{$s}{$v}, $/); return 1; }; sub prefs_restore_all { my ($rhash, $tree) = @_; my $message = "Are you sure that you wish to restore ALL the default values, overwriting any configuration you may have already made to Athena? Doing so will only restore them within this dialog. You will then need to click the buttons below to apply or save the default values."; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: preferences...', -buttons => [qw/Yes No/], -default_button => 'Yes'); my $response = $dialog->Show(); unless ($response eq 'Yes') { return; }; foreach my $s (@{$$rhash{order}}) { foreach my $v (@{$$rhash{$s}{order}}) { $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{default}; $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{windows} if (exists $$rhash{$s}{$v}{windows} and $is_windows); if ($$rhash{$s}{$v}{type} eq 'boolean') { $$rhash{$s}{$v}{new} = ($$rhash{$s}{$v}{new} eq 'true') ? $$rhash{$s}{$v}{onvalue} : 0; }; }; }; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); ## and make sure it is displayed properly $tree -> KeyboardBrowse; Echo("Restored ALL parameter defaults. Click the apply or save buttons to use these defaults."); }; sub prefs_apply { my $rhash = $_[0]; my %old = (charsize => $config{plot}{charsize}, charfont => $config{plot}{charfont}, mru_display => $config{general}{mru_display}, ); foreach my $s (@{$$rhash{order}}) { foreach my $v (@{$$rhash{$s}{order}}) { $config{$s}{$v} = $$rhash{$s}{$v}{new}; }; }; $$rhash{save} = -1; ## certain parameters need to take effect immediately and so require ## some special care ## set various plotting defaults my @fclist; map {push @fclist, "color".$_, $config{plot}{'c'.$_}} (0 ..9); my $screen = ", fg=$config{plot}{fg}, bg=$config{plot}{bg}, "; $screen .= ($config{plot}{showgrid}) ? "grid, gridcolor=\"$config{plot}{grid}\"" : "nogrid"; $setup -> SetDefault(screen=>$screen, @fclist, 'showmarkers', $config{plot}{showmarkers}, 'marker', $config{plot}{marker}, 'markersize', $config{plot}{markersize}, 'markercolor', $config{plot}{markercolor}, #'indicator', $config{plot}{indicator}, 'indicatorcolor', $config{plot}{indicatorcolor}, 'indicatorline', $config{plot}{indicatorline}, 'bordercolor', $config{plot}{bordercolor}, 'borderline', $config{plot}{borderline}, 'linetypes', $config{plot}{linetypes}, 'interp', $config{general}{interp},); &set_key_params; ## set default analysis parameter values $setup -> SetDefault(bkg_kw => $config{bkg}{kw}, bkg_rbkg => $config{bkg}{rbkg}, bkg_pre1 => $config{bkg}{pre1}, bkg_pre2 => $config{bkg}{pre2}, bkg_nor1 => $config{bkg}{nor1}, bkg_nor2 => $config{bkg}{nor2}, bkg_nnorm => $config{bkg}{nnorm}, bkg_spl1 => $config{bkg}{spl1}, bkg_spl2 => $config{bkg}{spl2}, bkg_nclamp => $config{bkg}{nclamp}, bkg_clamp1 => $config{bkg}{clamp1}, bkg_clamp2 => $config{bkg}{clamp2}, fft_arbkw => $config{fft}{arbkw}, fft_dk => $config{fft}{dk}, fft_win => $config{fft}{win}, fft_kmin => $config{fft}{kmin}, fft_kmax => $config{fft}{kmax}, fft_pc => $config{fft}{pc}, bft_dr => $config{bft}{dr}, bft_win => $config{bft}{win}, bft_rmin => $config{bft}{rmin}, bft_rmax => $config{bft}{rmax}, ); ## handle general.listside parameter &swap_panels unless (grep {$_ eq $config{general}{listside}} ($skinny -> packInfo())); ## deal with the toggle in the Merge menu $merge_weight = ($config{merge}{merge_weight} eq 'u') ? 'Weight by importance' : 'Weight by chi_noise'; ## turn on/off the dispersive data conversion $data_menu -> menu -> entryconfigure(3, -state=>($config{pixel}{do_pixel_check}) ? 'normal' : 'disabled'); ## handle general.projectbar parameter #if ($config{general}{projectbar} eq 'none') { # $projectbar -> packForget; #} elsif ($config{general}{projectbar} eq 'file') { # $project_label -> configure(-textvariable=>\$project_name); # $projectbar -> pack(-side=>"top", -anchor=>'nw', -fill=>'x', -after=>$menubar) #}; ## bring the edge step widget up to date $widget{bkg_step} -> configure(-increment=>$config{bkg}{step_increment}); ## make sure that the default plot style is up to date foreach my $k (keys %plot_features) { next unless ($k =~ /^[ekqr](_|ma|mi)/); $plot_styles{default}{$k} = $plot_features{$k}; }; tied(%plot_styles) -> WriteConfig($groups{"Default Parameters"} -> find('athena', 'plotstyles')); $plot_features{smoothderiv} =$config{plot}{smoothderiv}; ## user configured, user defined key sequences (yikes!) my $this_key = "<Control-" . $config{general}{user_key} . ">"; my $old_key = "<Control-" . $user_key . ">"; $top -> bind($old_key, ""); $top -> bind($this_key => [\&keys_dispatch, 'control']); $this_key = "<Meta-" . $config{general}{user_key} . ">"; $old_key = "<Meta-" . $user_key . ">"; $top -> bind($old_key, ""); $top -> bind($this_key => [\&keys_dispatch, 'meta']); $this_key = "<Alt-" . $config{general}{user_key} . ">"; $old_key = "<Alt-" . $user_key . ">"; $top -> bind($old_key, ""); $top -> bind($this_key => [\&keys_dispatch, 'meta']); &set_recent_menu if ($old{mru_display} ne $config{general}{mru_display}); ## add any special handling of configuration parameters here $Ifeffit::Group::rmax_out = $config{fft}{rmax_out}; $groups{"Default Parameters"} -> dispose("plot(charsize=$config{plot}{charsize}, charfont=$config{plot}{charfont})", $dmode) if (($old{charsize} != $config{plot}{charsize}) or ($old{charfont} != $config{plot}{charfont})); foreach (qw(slight weak medium strong rigid)) { $groups{"Default Parameters"} -> set_clamp(ucfirst($_), $config{clamp}{$_}); }; Echo("Applied new preferences to current session."); }; sub prefs_save { my $rhash = $_[0]; rename $personal_rcfile, $personal_rcfile.".bak"; my $config_ref = tied %config; $config_ref -> WriteConfig($personal_rcfile); $$rhash{save} = 0; Echo("Saved preferences to \"$personal_rcfile\""); }; sub read_config { my $rhash = $_[0]; my $config_file = $groups{"Default Parameters"} -> find('athena', 'config'); ##$config_file = "Ifeffit/lib/athena.config"; return -1 unless (-e $config_file); $$rhash{order} = []; my ($current_section, $current_variable) = ("", ""); Echo("Reading master configuration file ..."); open C, $config_file or die "could not open $config_file for reading\n"; while (<C>) { next if (/^\s*$/); # blank line next if (/^\s*\#/); # comment line chomp; SWITCH: { ## recognize a new section of variables (/^section=/) and do { my @line = split(/=/, $_); push @{$$rhash{order}}, $line[1]; $$rhash{$line[1]} = {}; $current_section = $line[1]; last SWITCH; }; ## read the description of the current section of variables (/^section_description/) and do { $$rhash{$current_section}{description} = ""; my $next = <C>; while ($next !~ /^\s*$/) { chomp $next; $$rhash{$current_section}{description} .= substr($next, 1); $next = <C>; }; $$rhash{$current_section}{description} = substr($$rhash{$current_section}{description}, 1); last SWITCH; }; ## recognize a new variable (/^variable=/) and do { my @line = split(/=/, $_); push @{$$rhash{$current_section}{order}}, $line[1]; $$rhash{$current_section}{$line[1]} = {}; $current_variable = $line[1]; last SWITCH; }; ## read the description of the current variable (/^description/) and do { $$rhash{$current_section}{$current_variable}{description} = ""; my $next = <C>; while ($next !~ /^\s*$/) { chomp $next; $next =~ s/^ *\.\s*$/\n\n\n/; $next =~ s/^ *\./\n\n /; $$rhash{$current_section}{$current_variable}{description} .= substr($next, 1); $next = <C>; }; $$rhash{$current_section}{$current_variable}{description} = substr($$rhash{$current_section}{$current_variable}{description}, 1); last SWITCH; }; ## the type (i.e. string, boolean, etc) of the current variable (/^type=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{type} = $line[1]; last SWITCH; }; ## default value (/^default=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{default} = $line[1]; last SWITCH; }; ## list values (/^values=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{values} = $line[1]; last SWITCH; }; ## special treatment for windows (/^windows=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{windows} = $line[1]; last SWITCH; }; ## max value for a positive integer (/^maxint=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{maxint} = $line[1]; last SWITCH; }; ## min value for a positive integer (/^minint=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{minint} = $line[1]; last SWITCH; }; ## boolean for whether a font may be variable width (/^variable_width=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{variable_width} = $line[1]; last SWITCH; }; ## value for boolean true (/^onvalue=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{onvalue} = $line[1]; last SWITCH; }; ## value for boolean false if not 0 (/^offvalue=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{offvalue} = $line[1]; last SWITCH; }; ## restart required (/^restart=/) and do { my @line = split(/=/, $_); ($line[1] = 0) if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{restart} = $line[1]; last SWITCH; }; ## parameter units (/^units=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{units} = $line[1]; last SWITCH; }; ## callback string for list or boolean (/^callback=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{callback} = $line[1]; last SWITCH; }; }; }; close C; Echo("Reading master configuration file ... done!"); }; ��������������������������������horae-071~svn536/athena_parts/pixel.pl��������������������������������������������������������������0000644�0001750�0001750�00000034157�10730374246�017007� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## converting pixel data to energy sub pixel { Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); my %pixel_params = (offset => 0, linear => $config{pixel}{resolution}, quad => 0, constrain => 1,); my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = $config{pixel}{emin}; $plot_features{emax} = $config{pixel}{emax}; my @keys = (); my $count_pixel = 0; foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; ($pixel_params{standard} = $k) if (($k eq $current) and not $groups{$current}->{is_pixel}); ++$count_pixel if ($groups{$k}->{is_pixel}); }; Echo("You need two or more xmu groups to do pixel to energy conversion"), return unless ($#keys >= 1); Echo("You need at least one pixel group to do pixel to energy conversion"), return unless ($count_pixel >= 1); $pixel_params{keys} = \@keys; $pixel_params{standard} ||= $keys[0]; my $standard_lab = "1: ".$groups{$keys[0]}->{label}; unless ($groups{$current}->{is_pixel}) { foreach my $k (&sorted_group_list) { if ($groups{$k}->{is_pixel}) { set_properties(1, $k, 0); last; }; }; # adjust the view my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); }; $fat_showing = 'pixel'; $hash_pointer = \%pixel_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $pixel = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$pixel -> packPropagate(0); $which_showing = $pixel; $pixel -> Label(-text=>"Dispersive XAS: convert pixels to energy", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## select the alignment standard my $frame = $pixel -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -ipady=>6); $widget{pixel_standard} = $frame -> Button(-text=>"Standard: ", @label_button, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -command=>[\&Echo, "The spectrum to which the pixel data will be aligned in energy."] ) -> grid(-row=>0, -column=>0, -sticky=>'e', -ipady=>2); my $menu = $frame -> BrowseEntry(-variable => \$standard_lab, @browseentry_list, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless $this; $this -= 1; $pixel_params{standard}=$pixel_params{keys}->[$this]; #$standard_lab="$groups{$s}->{label} ($s)"; &pixel_setup(\%pixel_params); }) -> grid(-row=>0, -column=>1, -columnspan=>2, -sticky=>'w'); ##print join("\n",(($menu->children)[0]->children)[1]->children), $/; ##Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); my $i = 1; foreach my $s (@keys) { $menu -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; # my $menu = $frame -> Optionmenu(-textvariable => \$standard_lab, # -borderwidth=>1, ) # -> grid(-row=>0, -column=>1, -sticky=>'w'); # foreach my $s (@keys) { # next if $groups{$s}->{is_pixel}; # $menu -> command(-label => $groups{$s}->{label}, # -command=>sub{$pixel_params{standard}=$s; # $standard_lab=$groups{$s}->{label}; # &pixel_setup(\%pixel_params); # }); # }; ## the group for alignment is the current group in the group list $frame -> Button(-text=>"Other: ", -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, @label_button, -command=>[\&Echo, "The group currently selected for alignment to the standard."] ) -> grid(-row=>1, -column=>0, -sticky=>'e', -ipady=>2); $widget{pixel_unknown} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}, -width=>20) -> grid(-row=>1, -column=>1, -columnspan=>2, -sticky=>'w', -pady=>2, -padx=>2); my $other_label; $widget{pixel_refine} = $frame -> Button(-text=>'Refine alignment parameters', @button_list, -command=>sub{ #pixel_refine(\%pixel_params, 1); pixel_refine(\%pixel_params, 2); #$widget{pixel_make} -> configure(-state=>'normal'); }) -> grid(-row=>2, -column=>0, -columnspan=>3, -sticky=>'ew', -padx=>4); $frame -> Button(-text=>"Offset: ", -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, @label_button, -command=>[\&Echo, "The constant term in the calibration refinement."]) -> grid(-row=>3, -column=>0, -sticky=>'e', -ipady=>2); $widget{pixel_offset} = $frame -> Entry(-width=>8, -textvariable=>\$pixel_params{offset}) -> grid(-row=>3, -column=>1, -sticky=>'w', -ipady=>2); $widget{pixel_constrain} = $frame -> Checkbutton(-text=>'constrain offset to linear term', -onvalue=>1, -offvalue=>0, -selectcolor=> $config{colors}{single}, -variable=>\$pixel_params{constrain}) -> grid(-row=>3, -column=>2, -sticky=>'w', -ipady=>2); $frame -> Button(-text=>"Linear: ", -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, @label_button, -command=>[\&Echo, "The linear term in energy in the calibration refinement."]) -> grid(-row=>4, -column=>0, -sticky=>'e', -ipady=>2); $widget{pixel_linear} = $frame -> Entry(-width=>8, -textvariable=>\$pixel_params{linear}) -> grid(-row=>4, -column=>1, -sticky=>'w', -ipady=>2); $widget{pixel_linear_button} = $frame -> Button(-text=>'Reset offset', @button_list, -command=> sub { my $stan = $groups{$pixel_params{standard}}->{group}; $pixel_params{offset} = $groups{$stan}->{bkg_e0} - $groups{$current}->{bkg_e0}*$pixel_params{linear}; } ) -> grid(-row=>4, -column=>2, -sticky=>'w', -ipady=>2, -padx=>4); $frame -> Button(-text=>"Quadratic: ", -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, @label_button, -command=>[\&Echo, "The quadratic term in energy in the calibration refinement."]) -> grid(-row=>5, -column=>0, -sticky=>'e', -ipady=>2); $widget{pixel_quad} = $frame -> Entry(-width=>8, -textvariable=>\$pixel_params{quad}) -> grid(-row=>5, -column=>1, -sticky=>'w', -ipady=>2); $widget{pixel_replot} = $frame -> Button(-text=>'Replot standard and pixel data', @button_list, -command=>sub{pixel_setup(\%pixel_params)}, ) -> grid(-row=>6, -column=>0, -columnspan=>3, -sticky=>'ew', -padx=>4); $widget{pixel_make} = $frame -> Button(-text=>'Make data group', @button_list, -command=>sub{&pixel_make_group(\%pixel_params)},) -> grid(-row=>7, -column=>0, -columnspan=>3, -sticky=>'ew', -padx=>4,); $widget{pixel_all} = $frame -> Button(-text=>'Convert all MARKED pixel groups', @button_list, -command=>sub{&pixel_make_all(\%pixel_params)},) -> grid(-row=>8, -column=>0, -columnspan=>3, -sticky=>'ew', -pady=>3, -padx=>4); $pixel -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{foreach my $g (keys %groups) { # clean up def-ed arrays next unless $groups{$g}->{made_pixel}; $groups{$g}->make(made_pixel=>0); $groups{$g}->dispose("erase $g.ec $g.xc", $dmode); ##$groups{$g}->dispose("erase $g.xc", $dmode); }; $groups{$current}->dispose("unguess", $dmode); &reset_window($pixel, "dispersive XAS calibration", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $pixel -> Button(-text=>'Document section: converting pixel data to energy', @button_list, -command=>sub{pod_display("process::pixel.pod")},) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); &pixel_setup(\%pixel_params); $plotsel -> raise('e'); $top -> update; }; sub pixel_initial { my $rhash = $_[0]; my $stan = $groups{$$rhash{standard}}->{group}; $$rhash{linear} ||= 0.4; $$rhash{quad} ||= 0; $$rhash{offset} ||= $groups{$stan}->{bkg_e0} - $groups{$current}->{bkg_e0}*$$rhash{linear}; }; sub pixel_setup { my $rhash = $_[0]; my $stan = $groups{$$rhash{standard}}->{group}; my $group = $groups{$current}->{group}; $groups{$stan} ->dispatch_bkg if $groups{$stan} ->{update_bkg}; $groups{$group}->dispatch_bkg if $groups{$group}->{update_bkg}; &pixel_initial($rhash); my $command = "set(pixel___b=$$rhash{linear}, pixel___c=$$rhash{quad},\n"; $command .= " pixel___a = $$rhash{offset})\n"; $command .= "def($group.ec = pixel___a + pixel___b*$group.energy + abs(pixel___c)*$group.energy**2,\n"; $command .= " $group.xc = qinterp($group.ec, $group.flat, $stan.energy))\n"; $groups{$current} -> dispose($command, $dmode); $groups{$current} -> make(made_pixel=>1); &pixel_plot($rhash); }; sub pixel_refine { my $rhash = $_[0]; my $order = $_[1]; Echonow("Refining pixel calibration parameters ..."); my $stan = $groups{$$rhash{standard}}->{group}; my $group = $groups{$current}->{group}; $groups{$stan} ->dispatch_bkg if $groups{$stan} ->{update_bkg}; $groups{$group}->dispatch_bkg if $groups{$group}->{update_bkg}; my $e0 = $groups{$$rhash{standard}}->{bkg_e0}; my $ee = $groups{$$rhash{standard}}->{bkg_e0} + 20; my $ed = $groups{$current}->{bkg_e0}; my $command = "guess(pixel___b=$$rhash{linear}, pixel___c=$$rhash{quad})\n" if ($order == 2); if ($$rhash{constrain}) { $command .= "def(pixel___a=$e0-pixel___b*$ed)\n"; } else { $command .= "guess(pixel___a=$$rhash{offset},)\n"; }; $command .= "step $stan.energy $ee 0 p___ixel.step\n"; $command .= "set p___ixel.drop = -1*(p___ixel.step - 1)\n"; $command .= "def(p___ixel.first = $stan.flat*p___ixel.drop - $group.xc*p___ixel.drop,\n"; $command .= " p___ixel.second = p___ixel.step * sqrt(abs($stan.energy-$e0)) * (($stan.flat-1) - ($group.xc-1)),\n"; $command .= " p___ixel.diff = p___ixel.first + p___ixel.second)\n"; $command .= "set(pixel___xmin = floor($group.ec),\n"; $command .= " pixel___xmax = ceil($group.ec))\n"; $command .= "minimize(p___ixel.diff, x=$stan.energy, xmin=pixel___xmin, xmax=pixel___xmax)\n"; ##$command .= "minimize($group.diff)\n"; $groups{$current} -> dispose($command, $dmode); $$rhash{offset} = sprintf("%.5f", Ifeffit::get_scalar("pixel___a")); $$rhash{linear} = sprintf("%.5f", Ifeffit::get_scalar("pixel___b")); $$rhash{quad} = sprintf("%.5g", Ifeffit::get_scalar("pixel___c")); Echonow("Refining pixel calibration parameters ... replotting ..."); &pixel_plot($rhash); Echo("Refining pixel calibration parameters ... replotting ... done!"); }; sub pixel_plot { my $rhash = $_[0]; my $stan = $groups{$$rhash{standard}}->{group}; my $group = $groups{$current}->{group}; $groups{$$rhash{standard}}->plotE('emn', $dmode, {emin=>$plot_features{emin}, emax=>$plot_features{emax}, }, \@indicator); my $fitcolor = $config{plot}{c1}; my $command = "plot($group.ec, $group.flat, style=lines, color=$fitcolor, key=$groups{$current}->{label})\n"; $groups{$current} -> dispose($command, $dmode); }; sub pixel_make_group { my $rhash = $_[0]; my $stan = $groups{$$rhash{standard}}->{group}; my $was = $groups{$current}->{group}; (my $group = $groups{$current}->{label}) =~ s/_pixel/_data/; my ($new, $label) = group_name($group); $groups{$new} = Ifeffit::Group -> new(group=>$new, label=>$label); $groups{$new} -> set_to_another($groups{$$rhash{standard}}); $groups{$new} -> make(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, is_pixel => 0, not_data => 0); $groups{$new} -> make(bkg_e0 => $groups{$$rhash{standard}}->{bkg_e0}, file => $groups{$current}->{label} . " converted to energy", ); $groups{$new}->{titles} = []; push @{$groups{$new}->{titles}}, ("Converted from pixel data $groups{$current}->{label}", "Calibrated to $groups{$$rhash{standard}}->{label}", "Offset: $$rhash{offset}", "Linear term: $$rhash{linear}", "Quadratic term: $$rhash{quad}"); $groups{$new} -> put_titles; my $sets = "set($new.energy = $was.ec + " . $groups{$$rhash{standard}}->{bkg_eshift} . ",\n"; $sets .= " $new.xmu = $was.xmu)"; $groups{$new} -> dispose($sets, $dmode); my ($pre1, $pre2, $nor1, $nor2, $spl1, $spl2, $kmin, $kmax) = set_range_params($new); $groups{$new} -> make( bkg_pre1 => $pre1, bkg_pre2 => $pre2, bkg_nor1 => $nor1, bkg_nor2 => $nor2, bkg_spl1 => $spl1, bkg_spl2 => $spl2, bkg_spl1e => $groups{$new}->k2e($spl1), bkg_spl2e => $groups{$new}->k2e($spl2), fft_kmin => $kmin, fft_kmax => $kmax, ); $groups{$new} -> kmax_suggest(\%plot_features) if ($groups{$new}->{fft_kmax} == 999); $groups{$new} -> make(update_bkg => 1); ++$line_count; fill_skinny($list, $new, 1); my $memory_ok = $groups{$new} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo ("WARNING: Ifeffit is out of memory!") if ($memory_ok == -1); }; sub pixel_make_all { my $rhash = $_[0]; my $m = 0; map {$m += $_} values %marked; Error("Batch conversion aborted. There are no marked groups."), return 1 unless ($m); ##Error("Merging aborted. There is just 1 marked group."), return 1 if ($m==1); Echonow("Batch converting marked groups from pixel to energy ..."); foreach my $g (&sorted_group_list) { next unless $marked{$g}; next unless $groups{$g}->{is_pixel}; set_properties(0, $g, 0); &pixel_make_group($rhash); }; Echo("Batch converting marked groups from pixel to energy ... done!"); }; �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/deglitch.pl�����������������������������������������������������������0000644�0001750�0001750�00000041036�10730374246�017443� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This section of the code contains subroutines associated with ## data deglitching sub choose_a_point { my $group = $_[1]; my $space = $_[2]; Error("Point selection aborted: " . $groups{$group}->{label} . " is not an xmu group."), return unless ($groups{$current}->{is_xmu}); Echonow("Select a point by clicking on the plot"); my ($yoffset, $kw, $plot_scale) = ($groups{$group}->{plot_yoffset}, $groups{$group}->{fft_kw}, $groups{$group}->{plot_scale}); my (@x, @y); if ($space eq 'emg') { $plot_features{linestyle} = "linespoints3"; $groups{$group} -> plotE('em',$dmode,\%plot_features, \@indicator); $plot_features{linestyle} = "lines"; @x = Ifeffit::get_array($group.".energy"); @y = Ifeffit::get_array($group.".xmu"); $groups{$group} -> dispose("set(___y = ceil($group.xmu), ___z = floor($group.xmu))"); $last_plot = 'e'; } else { &plot_chie($group,1); @x = Ifeffit::get_array($group.".energy"); @y = Ifeffit::get_array($group.".chie"); $groups{$group} -> dispose("set(___y = ceil($group.chie), ___z = floor($group.chie))"); $last_plot = 'e'; }; my $maxy = Ifeffit::get_scalar('___y'); my $miny = Ifeffit::get_scalar('___z'); $groups{$group} -> dispose('cursor(crosshair=true)', 1); my ($xx, $yy) = (Ifeffit::get_scalar('cursor_x'), Ifeffit::get_scalar('cursor_y')); my ($dist, $ii) = (1e10, -1); foreach my $i (0 .. $#x) { # need to scale these appropriately #my $px = ($x[$i] - $x[0])/($x[$#x] - $x[0]); #my $py = ($y[$i] - $y[0])/($y[$#y] - $y[0]); #my $xn = ($xx - $x[0])/($x[$#x] - $x[0]); #my $yn = ($yy - $y[0])/($y[$#y] - $y[0]); #my $d = sqrt(($px - $xn)**2 + ($py - $yn)**2); #print join(" ", $px, $py, $xn, $yn, $d), $/; my $px = ($x[$i] - $xx)/($x[-1] - $x[0]); ##my $py = ($y[$i] - $yy)/($y[$#y] - $y[0]); my $py = ($y[$i] - $yy)/($maxy - $miny); my $d = sqrt($px**2 + $py**2); #print join(" ", $px, $py, $d), $/; ($d < $dist) and ($dist, $ii) = ($d, $i); }; if ($space eq 'emg') { $groups{$group} -> dispose("pmarker $group.energy, $group.xmu, $x[$ii], " . "$plot_features{marker}, $plot_features{markercolor}, $yoffset", $dmode); } else { $groups{$group} -> dispose("pmarker $group.energy, $group.chie, $x[$ii], " . "$plot_features{marker}, $plot_features{markercolor}, $yoffset", $dmode); }; #$_[0]->raise; Echo("You selected (" . sprintf("%.3f", $x[$ii]) . ", " . sprintf("%.5f", $y[$ii]) . ")."); return $ii; }; sub deglitch_a_point { my $ii = $_[0]; my $group = $_[1]; my $space = $_[2]; Echo("Point -1?"), return if ($ii < 0); my @x = Ifeffit::get_array($group.".energy"); my @y = Ifeffit::get_array($group.".xmu"); my $str = "Removed point $ii at x=$x[$ii], y=$y[$ii]"; splice(@x, $ii, 1); splice(@y, $ii, 1); Ifeffit::put_array($group.".energy", \@x); Ifeffit::put_array($group.".xmu", \@y); $groups{$group} -> make(update_bkg=>1); if ($space eq 'emg') { $groups{$group} -> plotE($space,$dmode,\%plot_features, \@indicator); $last_plot = 'e'; } else { &plot_chie($group,0); $last_plot = 'e'; }; project_state(0); &refresh_properties; Echo($str); }; sub deglitch_palette { Echo("You must select a data group to deglitch"), return if ($current eq "Default Parameters"); Echo("No data!"), return unless $current; my %degl_params; my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; Echo("You need at least one group to deglitch"), return unless (@keys); $degl_params{standard} = ($groups{$current}->{is_xmu}) ? $current : $keys[0]; $groups{$degl_params{standard}}->dispatch_bkg if $groups{$degl_params{standard}}->{update_bkg}; $degl_params{standard_label} = $groups{$degl_params{standard}}->{label}; $degl_params{deg_emin} = $groups{$degl_params{standard}}->{bkg_nor1} + $groups{$degl_params{standard}}->{bkg_e0}; $groups{$degl_params{standard}} -> dispose("set ___x = ceil($degl_params{standard}.energy)\n", 1); my $maxE = Ifeffit::get_scalar("___x"); $degl_params{deg_emax} = $config{deglitch}{emax} ? $maxE+$config{deglitch}{emax} : $maxE*1.1; $degl_params{deg_emin} = sprintf("%.3f",$degl_params{deg_emin}); $degl_params{deg_emax} = sprintf("%.3f",$degl_params{deg_emax}); $degl_params{deg_tol} = sprintf("%.4f", $groups{$degl_params{standard}}->{bkg_step} * $config{deglitch}{margin}); $degl_params{space} = 'emg'; $degl_params{space_label} = 'mu(E)'; my @save = ($plot_features{emin}, $plot_features{emax}); set_deglitch_params(\%degl_params); my $point_choice = -1; $fat_showing = 'deglitch'; $hash_pointer = \%degl_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $degl = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$degl -> packPropagate(0); $which_showing = $degl; $degl -> Label(-text=>"Deglitch data", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## which group ...? my $fr = $degl -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -pady=>8, -fill=>'x'); my $frame = $fr -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-pady=>1, -fill=>'x'); $frame -> Label(-text=>"Group: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left', -anchor=>'e', -fill=>'x'); $widget{deg_group} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> pack(-side=>'left', -anchor=>'w', -fill=>'x'); ## this frame has all the active elements $frame = $fr -> LabFrame(-label=>'Deglitch a single point', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-pady=>3, -padx=>3, -ipady=>3, -ipadx=>3, -fill=>'x'); my $upper = $frame -> Frame () -> pack(-side=>'top'); $upper -> Label(-text=>'Plot as:', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); my $menu = $upper -> Optionmenu(-textvariable => \$degl_params{space_label}, -borderwidth=>1, -width=>12, -justify=>'right') -> pack(-side=>'left'); foreach my $sp ('mu(E)', 'chi(E)') { my $how = 'emg'; ($how = 'k' . $plot_features{k_w} . 'e') if ($sp eq 'chi(E)'); $menu -> command(-label => $sp, -command=>sub{$degl_params{space} = $how; $degl_params{space_label} = $sp; set_deglitch_params(\%degl_params); if ($degl_params{space} eq 'emg') { $plot_features{emin} = $save[0]; $groups{$degl_params{standard}} -> plotE($degl_params{space},$dmode,\%plot_features, \@indicator); $last_plot = 'e'; map {$widget{"deg_$_"}->configure(-state=>'normal')} (qw(tol emin emax replot remove)); map {$grab{"deg_$_"} ->configure(-state=>'normal')} (qw(emin emax)); } else { $plot_features{emin} = $config{deglitch}{chie_emin}; &plot_chie($degl_params{standard},0); #$groups{$degl_params{standard}} -> plotk($degl_params{space},$dmode,\%plot_features, \@indicator); $last_plot = 'e'; map {$widget{"deg_$_"}->configure(-state=>'disabled')} (qw(tol emin emax replot remove)); map {$grab{"deg_$_"} ->configure(-state=>'disabled')} (qw(emin emax)); }; $top -> update;}); }; my $fr1 = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-expand=>1, -fill=>'x'); my $help = "Choose a point with the cursor, then press the \"Remove\" button to delete it"; $fr1 -> Button(-text=>"Help", @button_list, -width=>1, -command=>[\&Echo, $help]) -> pack(-side=>'right', -expand=>1, -fill=>'x'); $widget{deg_sreplot} = $fr1 -> Button(-text=>"Replot", @button_list, -width=>1, -command=>sub{ if ($degl_params{space} eq 'emg') { $groups{$current} -> plotE('emg',$dmode,\%plot_features, \@indicator); } else { &plot_chie($current,0); }; }) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $widget{deg_point} = $fr1 -> Button(-text=>"Remove point", @button_list, -width=>1, -command=>sub{Echo("Deglitching aborted: \"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; °litch_a_point($point_choice, $degl_params{standard}, $degl_params{space}); $widget{deg_point}->configure(-state=>'disabled'); #$degl->raise; $top -> update; }, -state=>'disabled') -> pack(-side=>'right', -expand=>1, -fill=>'x'); $widget{deg_single} = $fr1 -> Button(-text=>"Choose a point", @button_list, -width=>1, -command=>sub{$point_choice = &choose_a_point($degl, $degl_params{standard}, $degl_params{space}); $widget{deg_point}->configure(-state=>'normal')}) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $frame = $fr -> LabFrame(-label=>'Deglitch many points', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-pady=>3, -padx=>3, -ipady=>3, -ipadx=>3, -fill=>'x'); my $fr2 = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'bottom', -fill=>'x', -expand=>1); #$fr2 -> Label(-width=>1) -> pack(-side=>'left', -fill=>'x', -expand=>1); $fr2 -> Label(-text=>'Tolerance:', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{deg_tol} = $fr2 -> Entry(-textvariable=>\$degl_params{deg_tol}, -width=>7) -> pack(-side=>'left'); $fr2 -> Label(-width=>1) -> pack(-side=>'left', -fill=>'x', -expand=>1); $fr2 -> Label(-text=>'Emin:', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{deg_emin} = $fr2 -> Entry(-textvariable=>\$degl_params{deg_emin}, -validate=>'key', -validatecommand=>[\&set_variable, 'deg_emin'], -width=>9) -> pack(-side=>'left'); $grab{deg_emin} = $fr2 -> Button(@pluck_button, @pluck, -command=>sub{Echo("\"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; &pluck('deg_emin'); $groups{$degl_params{standard}} -> plotE('emg',$dmode,\%plot_features, \@indicator); $last_plot='e'; }) -> pack(-side=>'left'); $fr2 -> Label(-width=>1) -> pack(-side=>'left', -fill=>'x', -expand=>1); $fr2 -> Label(-text=>'Emax:', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{deg_emax} = $fr2 -> Entry(-textvariable=>\$degl_params{deg_emax}, -validate=>'key', -validatecommand=>[\&set_variable, 'deg_emax'], -width=>9) -> pack(-side=>'left'); $grab{deg_emax} = $fr2 -> Button(@pluck_button, @pluck, -command=>sub{Echo("\"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; &pluck('deg_emax'); $groups{$degl_params{standard}} -> plotE('emg',$dmode,\%plot_features, \@indicator); $last_plot='e'; }) -> pack(-side=>'left'); #$fr2 -> Label(-width=>1) -> pack(-side=>'left', -fill=>'x', -expand=>1); $fr2 = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-expand=>1, -fill=>'x'); $widget{deg_replot} = $fr2 -> Button(-text=>'Replot', @button_list, -width=>1, -command=> sub{set_deglitch_params(\%degl_params); $groups{$degl_params{standard}} -> plotE('emg',$dmode,\%plot_features, \@indicator); $last_plot = 'e'; $top -> update;}) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $widget{deg_remove} = $fr2 -> Button(-text=>'Remove glitches', @button_list, -width=>1, -command=>sub{Echo("Deglitching aborted: \"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; &remove_glitches($degl_params{standard}); $top -> update; }) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $fr2 -> Button(-text=>"Help", @button_list, -width=>1, -command=>[\&Echo, "Remove all points which fall outside the tolerance margins defined by the parameters below"]) -> pack(-side=>'left', -expand=>1, -fill=>'x'); ## help button $degl -> Button(-text=>'Document section: deglitching data', @button_list, -command=>sub{pod_display("process::deg.pod")}) -> pack(-fill=>'x', -pady=>4); $degl -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{&reset_window($degl, "deglitching", \@save)}) -> pack(-fill=>'x'); $degl -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-expand=>1, -fill=>'both'); ($groups{$degl_params{standard}}->{update_bkg}) and $groups{$degl_params{standard}}->dispatch_bkg($dmode); $groups{$degl_params{standard}} -> plotE('emg',$dmode,\%plot_features, \@indicator); $last_plot = 'e'; $plotsel -> raise('e'); $top -> update; }; sub set_deglitch_params { my $hash_pointer = $_[0]; my $standard = $$hash_pointer{standard}; ## set deg_emin #my $emin = $widget{deg_emin} -> get; $groups{$standard} -> make(deg_emin=>$$hash_pointer{deg_emin} || $groups{$standard}->{bkg_nor1} + $groups{$standard}->{bkg_e0}); ## set deg_emax #my $emax = $widget{deg_emax} -> get; $groups{$standard}->dispose("set ___x = ceil($standard.energy)\n", 1); my $maxE = Ifeffit::get_scalar("___x") * 1.1; $groups{$standard} -> make(deg_emax=>$$hash_pointer{deg_emax} || $maxE); ## set deg_tol #my $tol = $widget{deg_tol} -> get; $groups{$standard} -> make(deg_tol=>$$hash_pointer{deg_tol} || sprintf("%.4f", $groups{$standard}->{bkg_step} * $config{deglitch}{margin})); }; sub remove_glitches { my $group = $_[0]; Error("Deglitching aborted: " . $groups{$group}->{label} . " is not an xmu group."), return unless ($groups{$current}->{is_xmu}); my $noplot = $_[1]; my @e = Ifeffit::get_array("$group.energy"); my @ee = Ifeffit::get_array("$group.energy"); my @x = Ifeffit::get_array("$group.xmu"); my $tol = $groups{$group}->{deg_tol}; my $emin = $groups{$group}->{deg_emin}; my $emax = $groups{$group}->{deg_emax}; my @p; if ($emin > $groups{$group}->{bkg_e0}) { @p = Ifeffit::get_array("$group.postline"); } else { @p = Ifeffit::get_array("$group.preline"); }; my ($i, $j) = (-1, 0); foreach (@ee) { ++$i; next if ($_ < $emin); next if ($_ > $emax); my ($up, $dn) = ($p[$i] + $tol, $p[$i] - $tol); ## bug here next if (($x[$i-$j] > $dn) and ($x[$i-$j] < $up)); splice(@e, $i-$j, 1); splice(@x, $i-$j, 1); ++$j; }; Ifeffit::put_array("$group.energy", \@e); Ifeffit::put_array("$group.xmu", \@x); $groups{$group}->make(update_bkg=>1); unless ($noplot) { ($groups{$group}->plotE('emtg',$dmode,\%plot_features, \@indicator)); $last_plot='e'; &refresh_properties; }; project_state(0); }; sub plot_chie { my $group = $_[0]; my $how = $_[1]; $groups{$group}->dispatch_bkg if $groups{$group}->{update_bkg}; my $e0 = $groups{$group}->{bkg_e0}; my $label = $groups{$group}->{label}; my $emin = $e0 + $plot_features{emin}; my $emax = $e0 + $plot_features{emax}; my $style = ($how) ? 'linespoints3' : 'lines'; my $command .= "set $group.chie = ($group.xmu-$group.bkg)*($group.energy-$e0)\n"; $command .= "newplot($group.energy, $group.chie,\n "; $command .= "xmin=$emin, xmax=$emax, xlabel=\"E (eV)\",\n "; $command .= "title=\"$label\",\n "; $command .= "ylabel=\"\\gx(E)\", fg=$config{plot}{fg}, bg=$config{plot}{bg},\n "; $command .= "style=$style, color=\"$config{plot}{c0}\", key=\"\\gm\")"; $groups{$group} -> dispose($command, $dmode); if ($indicator[0]) { foreach my $i (@indicator) { next if ($i =~ /^[01]$/); next if (lc($i->[1]) =~ /[r\s]/); my $suff = "chie"; my $val = $i->[2]; ($val = $groups{$group}->k2e($val)+$groups{$group}->{bkg_e0}) if (lc($i->[1]) =~ /[kq]/); next if ($val < 0); my $cmd = "set(___x = ceil($group.$suff+$groups{$group}->{plot_yoffset}),"; $cmd .= " ___n = floor($group.$suff+$groups{$group}->{plot_yoffset}))"; ifeffit($cmd); my $ymax = Ifeffit::get_scalar("___x") * 1.05; my $ymin = Ifeffit::get_scalar("___n"); $groups{$group}->plot_vertical_line($val, $ymin, $ymax, $dmode, "", 0, 0, 1) }; }; }; ## END OF DATA DEGLITCHING SUBSECTION ########################################################################################## ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/demo.pl���������������������������������������������������������������0000644�0001750�0001750�00000025445�10700726204�016602� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This file demonstrates how to add a new analysis feature to Athena ## 0. Write all the subroutines needed to perform this chore. ## Typically the sub that presents the view in the main window is ## in the same file as all the subs that are needed to perform ## the chore. Add your new file to the file list used to build ## athena.pl from its parts in Makefile.PL and in the mkathena ## utility. ## 1. Follow the example in this file for preparing your page. ## Populate it with widgets as desired. Try to maintain some ## visual consistency with other views, unless, of course, you ## have a beter idea ## 2. Make an entry in the appropriate menu. if you add to the Data ## or File menus, you will need to take care with the indeces ## used to enable/disable menu items. this is mostly done in the ## first part of set_properties ## 3. Add an entry to the FAT block at the end of set_properties ## that will correctly handle any chores that need doing whenever ## the current group changes ## 4. You should try to make use of the current and marked groups as ## a way of selecting groups for analysis. from a UI perspective ## it is a bad idea to make special ways of incorporating data ## into the analysis. the one exception is the use of an ## optionmenu to define the "standard" for the analysis chore ## 5. Add a section to athena.config with any configuration ## variables that your users might need. feel free to add new ## colors or fonts to athena.config, but do try to reuse the ones ## that are already there ## 6. If any of the configuration parameters require special ## handling at the time they are reconfigured, add that to the ## end of the prefs_apply subroutine ## 7. Add key binding data to the set_key_data subroutine following ## the commented out example. at the very least, you should add ## your top level function so that the view can be accessed from ## the keyboard. it would be best to provide bindings to every ## button click on your page ## 8. If you add this function to the Analysis or Data menus, you ## should add a help balloon hint. this is done in head.pl near ## the menubutton_attach subroutine ## 9. Write a document section and add a link to it in athena.pod. ## Also add a menu entry to your new pod in the document sections ## cascade in the $help_menu ## 10. It is ok to add new parameters to the Group object which have ## to do with this analysis chore. This can usually be done ## without harming any other part of the code. It would be a ## good idea to follow a naming scheme for your new object ## parameters -- something like 'foobar_spiffyparam'. It is ## probably not necessary to initialize these new parameters in ## Group.pm, however you may need to add some code to the file ## reading or group initializing code to deal with those ## parameters. Cerrtainly it is ok to modify other object ## parameters in your analysis functions. sub foobaricate { ## generally, we do not change modes unless there is data. ## exceptions include things like the prefernces and key bindings, ## which are data-independent Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); ## this is a way of testing the current list of data groups for some ## necessary property. for the demo, this will just be the list of ## groups # my @keys = (); # foreach my $k (&sorted_group_list) { # ($groups{$k}->{is_xmu}) and push @keys, $k; # }; # Echo("You need two or more xmu groups to foobar"), return unless ($#keys >= 1); my @keys = &sorted_group_list; ## you must define a hash which will contain the parameters needed ## to perform the task. the hash_pointer global variable will point ## to this hash for use in set_properties. you might draw these ## values from configuration parameters, as in the commented out ## example my %foobar_params; $foobar_params{string} = "Hi mom!"; $foobar_params{boolean} = 1; ## $foobar_params{blah} = $config{foobar}{blah}; ## let's just assume the first group is the standard and the second ## is the unknown $foobar_params{standard} = $keys[0]; $foobar_params{standard_lab} = $groups{$keys[0]}->{label}; ## you probably do not want the standard and the unknown to be the ## same group set_properties(1, $keys[1], 0) if ($current eq $keys[0]); $foobar_params{unknown} = $current; ## you may wish to provide a better guess for which should be the ## standard and which the unknown. you may also want to adjust the ## view of the groups list to show the unknown -- the following ## works... my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); ## The Athena standard for analysis chores that need a specialized ## plotting range is to save the plotting range from the main view ## and restore it when the main view is restored # my @save = ($plot_features{emin}, $plot_features{emax}); # $plot_features{emin} = $config{foobar}{emin}; # $plot_features{emax} = $config{foobar}{emax}; ## these two global variables must be set before this view is ## displayed. these are used at the level of set_properties to ## perform chores appropriate to this dialog when changing the ## current group $fat_showing = 'demo'; $hash_pointer = \%foobar_params; ## disable many menus. this makes the chore of managing the views ## much easier. the idea is that the main view is "home base". if ## you want to do a different analysis chore, you must first return ## to the main view map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $foobar = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$foobar -> packPropagate(0); ## global variable identifying which Frame is showing $which_showing = $foobar; ## the standard label along the top identifying this analysis chore $foobar -> Label(-text=>"Foobaricate your data", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## at this point it is common to make an optionmenu defining the ## standard for this data analysis chore and a label identifying ## which data group is currently being work on (i.e. the one ## highlighted in orange in the groups list) ## a good solution to organizing widgets is to stack frames, so ## let's make a frame for the standard and the other. note that the ## "labels" are actually flat buttons which display hints in the ## echo area my $frame = $foobar -> Frame(-borderwidth=>2, -relief=>'sunken') -> pack(-side=>'top', -fill=>'x'); $frame -> Button(-text=>"Standard: ", @label_button, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -command=>[\&Echo, "The spectrum serving as the foobarication standard."] ) -> grid(-row=>0, -column=>0, -sticky=>'e', -ipady=>2); my $menu = $frame -> Optionmenu(-textvariable => \$foobar_params{standard_lab}, -borderwidth=>1, ) -> grid(-row=>0, -column=>1, -sticky=>'w'); foreach my $s (@keys) { $menu -> command(-label => $groups{$s}->{label}, -command=>sub{$foobar_params{standard}=$s; $foobar_params{standard_lab}=$groups{$s}->{label}; ## do the analysis chore }); }; ## the group for alignment is the current group in the group list. ## note that the key for the %widget hash identifies the analysis ## chore. this will make searches through this hash much easier in ## other parts Athena -- it's a good convention to stick to $frame -> Button(-text=>"Other: ", -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, @label_button, -command=>[\&Echo, "The group currently selected for foobarication."] ) -> grid(-row=>1, -column=>0, -sticky=>'e', -ipady=>2); $widget{foobar_unknown} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>1, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); ## this is a spacer frame which pushes all the widgets to the top $foobar -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $foobar -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{## clean-up chores, for instance you ## may need to toggle update_bkg or ## one of the others ## restore the plot ranges is they ## were changed ## finally restore the main view &reset_window($foobar, "foobarication", 0); #&reset_window($foobar, "foobarication", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $foobar -> Button(-text=>'Document section: foobaricating data', @button_list, -command=>sub{Echo("Display this document section"); ## get rid of the preceding line ## and uncomment the next line ## pod_display("process::foobar.pod"); }) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## now begin setting up the widgets you need for your new analysis ## feature ## now a new frame for our two dummy widgets $frame = $foobar -> Frame(-borderwidth=>2, -relief=>'sunken') -> pack(-side=>'top', -fill=>'x'); $widget{foobar_string} = $frame -> Entry(-width=>20, -textvariable=>\$foobar_params{string}) -> pack(-side=>'top'); $widget{foobar_boolean} = $frame -> Checkbutton(-text=>"Do super foobarication", -variable=>\$foobar_params{boolean}) -> pack(-side=>'bottom'); ## do you need to run one of your analysis subroutines immediately? ## now is a good time... ## and finally.... $top -> update; }; ## END OF DEMO SUBSECTION ########################################################################################## ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/truncate.pl�����������������������������������������������������������0000644�0001750�0001750�00000024735�11250017207�017501� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2009 Bruce Ravel ## ## This section of the code contains subroutines associated with ## data truncation sub truncate_palette { Echo("No data!"), return unless $current; Echo("You must select a data group to truncate"), return if ($current eq "Default Parameters"); my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; Echo("You need at least one xmu group to truncate"), return unless (@keys); my $group = $groups{$current}->{group}; my @e = get_array("$group.energy"); $groups{$current} -> make(etruncate=> $e[$#e]); my %trun_params = ( etruncate => sprintf("%.3f", $e[$#e]+0.001), beforeafter => 'after', plot => 'mu(E)' ); $hash_pointer = \%trun_params; my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emax} = int(1.1*($trun_params{etruncate} - $groups{$current}->{bkg_e0})); project_state($ps); # don't toggle if currently saved $fat_showing = 'truncate'; #$hash_pointer = \%trun_params; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $trun = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$trun -> packPropagate(0); $which_showing = $trun; $trun -> Label(-text=>"Data truncation", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); my $frame = $trun -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-ipadx=>3, -ipady=>3, -fill=>'x'); my $fr = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-ipadx=>3, -ipady=>3, -side=>'top'); $fr -> Label(-text=>"Group:", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{trun_group} = $fr -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> pack(-side=>'right'); $fr = $frame -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -ipady=>3); my $fr2 = $fr -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(); $fr2 -> Label(-text=>'Drop points ', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $fr2 -> Optionmenu(-variable=>\$trun_params{beforeafter}, -textvariable=>\$trun_params{beforeafter}, -borderwidth=>1, -options=>['before', 'after'], ) -> pack(-side=>'left'); $fr2 -> Label(-text=>' E =', -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{etruncate} = $fr2 -> RetEntry(-textvariable=>\$trun_params{etruncate}, -command=>sub{$widget{trun_replot}->invoke}, -width=>10) -> pack(-side=>'left'); $grab{etruncate} = $fr2 -> Button(@pluck_button, @pluck, -command=> sub{Echo("\"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; &pluck('etruncate'); $groups{$current} -> make(etruncate=> $widget{etruncate}->get()); my $str; map {$str .= $plot_features{$_}} (qw/e_mu e_norm e_der/); ($str eq "e") and ($str = "em"); ($str eq "en") and ($str = "emn"); ($str eq "ed") and ($str = "emd"); $groups{$current} -> plotE($str,$dmode,\%plot_features, \@indicator); $last_plot = 'e'; my $e = $groups{$current}->{etruncate}; my $suff = ($str =~ /n/) ? 'norm' : 'xmu'; ($suff = 'flat') if (($str =~ /n/) and $groups{$current}->{bkg_flatten}); my @x = Ifeffit::get_array("$current.energy"); my @y = Ifeffit::get_array("$current.$suff"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$current}->{bkg_e0}); $groups{$current} -> plot_vertical_line($e, $ymin, $ymax, $dmode, "truncate", $groups{$current}->{plot_yoffset}); $trun_params{etruncate} = $groups{$current}->{etruncate}; }) -> pack(-side=>'left'); $widget{trun_replot} = $fr -> Button(-text=>'Replot', @button_list, -width=>1, -command=>sub{my $str; map {$str .= $plot_features{$_}} (qw/e_mu e_norm e_der/); ($str eq "e") and ($str = "em"); ($str eq "en") and ($str = "emn"); ($str eq "ed") and ($str = "emd"); $groups{$current} -> plotE($str,$dmode,\%plot_features, \@indicator); $last_plot='e'; my $g = $groups{$current}->{group}; $groups{$current} -> make(etruncate=> $widget{etruncate}->get()); my $e = $groups{$current}->{etruncate}; my $suff = ($str =~ /n/) ? 'norm' : 'xmu'; ($suff = 'flat') if (($str =~ /n/) and $groups{$current}->{bkg_flatten}); my @x = Ifeffit::get_array("$current.energy"); my @y = Ifeffit::get_array("$current.$suff"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$current}->{bkg_e0}); $groups{$current} -> plot_vertical_line($e, $ymin, $ymax, $dmode, "truncate", $groups{$current}->{plot_yoffset}); }) -> pack(-expand=>1, -fill=>'x'); $widget{trun_truncate} = $fr -> Button(-text=>'Truncate data', @button_list, -width=>1, -command=>sub{Echo("Truncation aborted: \"$groups{$current}->{label}\" is frozen"), return if $groups{$current}->{frozen}; &truncate_data($current,0,$trun_params{beforeafter}); $widget{trun_replot} -> invoke; $top -> update;}) -> pack(-expand=>1, -fill=>'x'); $widget{trun_truncate} = $fr -> Button(-text=>'Truncate marked groups', @button_list, -width=>1, -command=>sub{ Echo("Truncating marked groups ..."); $top -> Busy; my $restore = $current; foreach my $g (&sorted_group_list) { next unless $marked{$g}; next if $groups{$g}->{frozen}; set_properties(0, $g, 0); &truncate_data($current,0,$trun_params{beforeafter}); $widget{trun_replot} -> invoke; }; set_properties(1, $restore, 0); $top -> Unbusy; Echo("Truncating marked groups ... done!"); $top -> update; }) -> pack(-expand=>1, -fill=>'x'); ## help button $trun -> Button(-text=>'Document section: truncating data', @button_list, -command=>sub{pod_display("process::trun.pod")}) -> pack(-fill=>'x', -pady=>4); $trun -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{&reset_window($trun, "truncation", \@save)} ) -> pack(-fill=>'x'); $trun -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-expand=>1, -fill=>'both'); my $str; map {$str .= $plot_features{$_}} (qw/e_mu e_norm e_der/); ($str eq "e") and ($str = "em"); ($str eq "en") and ($str = "emn"); ($str eq "ed") and ($str = "emd"); $groups{$current} -> plotE($str,$dmode,\%plot_features, \@indicator); my $e = $groups{$current}->{etruncate}; my $suff = ($str =~ /n/) ? 'norm' : 'xmu'; ($suff = 'flat') if (($str =~ /n/) and $groups{$current}->{bkg_flatten}); my @x = Ifeffit::get_array("$current.energy"); my @y = Ifeffit::get_array("$current.$suff"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$current}->{bkg_e0}); $groups{$current} -> plot_vertical_line($e, $ymin, $ymax, $dmode, "truncate", $groups{$current}->{plot_yoffset}); $last_plot='e'; $plotsel -> raise('e'); $top -> update; }; sub truncate_data { my $g = $_[0]; Error("Truncation aborted: " . $groups{$g}->{label} . " is not an xmu group."), return unless ($groups{$g}->{is_xmu}); my $etrun = $groups{$g}->{etruncate}; my $noplot = $_[1]; my $beforeafter = $_[2]; my @x = Ifeffit::get_array("$g.energy"); my @y = Ifeffit::get_array("$g.xmu"); my @i0 = Ifeffit::get_array($groups{$g}->{i0}); my $is_i0 = ($#i0 > 0) ? 1 : 0; if (($etrun < $x[0]) or ($etrun > $x[-1])) { Echo("Truncation aborted: truncation energy is outside the data range for $groups{$g}->{label}"); return; }; #my (@newx, @newy); my $last = 0; foreach (0 .. $#x) { $last = $_ -1, last if ($x[$_] > $etrun); #$newx[$_] = $x[$_]; #$newy[$_] = $y[$_]; #print "$g $etrun $x[$_]\n"; }; if ($beforeafter eq 'after') { $#x = $last; $#y = $last; $#i0 = $last if $is_i0; } else { @x = @x[ $last+1 .. $#x]; @y = @y[ $last+1 .. $#y]; @i0 = @i0[$last+1 .. $#i0] if $is_i0; }; #$groups{$g}->dispose("erase $g.energy", $dmode); #$groups{$g}->dispose("erase $g.xmu", $dmode); Ifeffit::put_array("$g.energy", \@x); Ifeffit::put_array("$g.xmu", \@y); Ifeffit::put_array($groups{$g}->{i0}, \@i0) if $is_i0; #$groups{$g}->dispose("show $g.energy", $dmode); ## reset the various range parameters my ($pre1, $pre2, $nor1, $nor2, $spl1, $spl2, $kmin, $kmax) = set_range_params($g); my $e0 = $groups{$g}->{bkg_e0}; if ($beforeafter eq 'after') { $groups{$g}->dispose("set ___x = ceil($g.energy)\n"); my $maxe = Ifeffit::get_scalar("___x"); $groups{$g} -> make(bkg_nor1 => $nor1, update_bkg => 1) if ($maxe < $groups{$g}->{bkg_nor1}+$e0); $groups{$g} -> make(bkg_nor2 => $nor2, update_bkg => 1) if ($maxe < $groups{$g}->{bkg_nor2}+$e0); $groups{$g} -> make(bkg_spl1 => $spl1, bkg_spl1e => $groups{$g}->k2e($spl1), update_bkg => 1) if ($maxe < $groups{$g}->{bkg_spl1e}+$e0); $groups{$g} -> make(bkg_spl2 => $spl2, bkg_spl2e => $groups{$g}->k2e($spl2), update_bkg => 1) if ($maxe < $groups{$g}->{bkg_spl2e}+$e0); $groups{$g} -> make(fft_kmax => $kmax, update_fft => 1) if ($groups{$g}->e2k($maxe) > $groups{$g}->{fft_kmax}); } else { $groups{$g}->dispose("set ___x = floor($g.energy)\n"); my $mine = Ifeffit::get_scalar("___x"); $groups{$g} -> make(bkg_pre1 => $pre1, update_bkg => 1) if ($mine > $groups{$g}->{bkg_pre1}+$e0); $groups{$g} -> make(bkg_pre2 => $pre2, update_bkg => 1) if ($mine > $groups{$g}->{bkg_pre2}+$e0); }; $groups{$g} -> kmax_suggest(\%plot_features) if ($groups{$g}->{fft_kmax} == 999); unless ($noplot) { my $str; map {$str .= $plot_features{$_}} (qw/e_mu e_norm e_der/); ($str eq "e") and ($str = "em"); ($str eq "en") and ($str = "emn"); ($str eq "ed") and ($str = "emd"); $groups{$g} -> plotE($str,$dmode,\%plot_features, \@indicator); $last_plot='e'; }; project_state(0); }; ## END OF DATA TRUNCATION SUBSECTION ########################################################################################## �����������������������������������horae-071~svn536/athena_parts/lograt.pl�������������������������������������������������������������0000644�0001750�0001750�00000054070�11256741473�017156� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2009 Bruce Ravel ## ## This section of the code contains subroutines associated with ## log-ratio/phase-difference analysis ## missing features in the log-ratio interface: ## -- widget for window functions ## pop-up a palette for performing log-ratio/phase-difference analysis ## between two scans sub log_ratio { Echo("No data!"), return unless $current; my $color = $plot_features{c1}; my %widg; my @cumul = (0, 0, 0, 0, 0); my @delta = (0, 0, 0, 0, 0); Echo("No data!"), return if ($current eq "Default Parameters"); my @keys = (); foreach my $k (&sorted_group_list) { (($groups{$k}->{is_xmu}) or ($groups{$k}->{is_chi})) and push @keys, $k; }; Echo("You need two or more xmu or chi groups to do log-ratio/phase-difference analysis"), return unless ($#keys >= 1); $widg{standard} = $keys[0]; $widg{keys} = \@keys; my $standard_label = "1:".$groups{$widg{standard}}->{label}; if ($widg{standard} eq $current) { # make sure $current is sensible given set_properties(1, $keys[1], 0); # that $keys[0] is the standard # adjust the view my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); }; $fat_showing = 'lograt'; $hash_pointer = \%widg; map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat -> packForget; my $lr = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$lr -> packPropagate(0); $which_showing = $lr; ## select the standard my $frame = $lr -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x'); $frame -> Label(-text=>"Log-Ratio/Phase-Difference Analysis", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -columnspan=>2); $frame -> Label(-text=>"Standard: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>1, -column=>0, -sticky=>'e', -pady=>2); $widget{lr_menu} = $frame -> BrowseEntry(-variable => \$standard_label, @browseentry_list, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless $this; $this -= 1; $widg{standard}=$widg{keys}->[$this]; #$standard_lab="$groups{$s}->{label} ($s)"; &reset_lr_data(\%widg, $widg{standard}, $current); @cumul = (1, 0, 0, 0, 0); }) -> grid(-row=>1, -column=>1, -sticky=>'w', -pady=>2); my $i = 1; foreach my $s (@keys) { $widget{lr_menu} -> insert("end", "$i: $groups{$s}->{label}"); ++$i; }; ## select the unknown group $frame -> Label(-text=>"Unknown: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>2, -column=>0, -sticky=>'e', -pady=>2); $widget{lr_unknown} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> grid(-row=>2, -column=>1, -sticky=>'w', -pady=>2, -padx=>2); $lr -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); $lr -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{$groups{$current}->dispose("clean_lograt", $dmode); &reset_window($lr, "log-ratio analysis", 0); set_properties(1, $current, 0); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $lr -> Button(-text=>'Document section: log ratio/phase difference analysis', @button_list, -command=>sub{pod_display("analysis::lr.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## frame with fit params $frame = $lr -> LabFrame(-label => 'Fourier transform and fitting parameters', -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-fill=>'x', -padx=>3); $frame -> Label(-text=>"k-range of FT: ", ) -> grid(-row=>0, -column=>0, -sticky=>'e'); $widget{lr_kmin} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_kmin'] ) -> grid(-row=>0, -column=>1); $grab{lr_kmin} = $frame -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'lr_kmin']) -> grid(-row=>0, -column=>2); $frame -> Label(-text=>" : ") -> grid(-row=>0, -column=>3); $widget{lr_kmax} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_kmax'] ) -> grid(-row=>0, -column=>4); $grab{lr_kmax} = $frame -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'lr_kmax']) -> grid(-row=>0, -column=>5); $frame -> Label(-text=>"k-weight: ", ) -> grid(-row=>1, -column=>0, -sticky=>'e'); $widget{lr_kw} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_kw'] ) -> grid(-row=>1, -column=>1); $frame -> Label(-text=>"dk: ", ) -> grid(-row=>1, -column=>3, -sticky=>'e'); $widget{lr_dk} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_dk'] ) -> grid(-row=>1, -column=>4); $frame -> Label(-text=>"R-range of BFT: ", ) -> grid(-row=>2, -column=>0, -sticky=>'e'); $widget{lr_rmin} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_rmin'] ) -> grid(-row=>2, -column=>1); $grab{lr_rmin} = $frame -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'lr_rmin']) -> grid(-row=>2, -column=>2); $frame -> Label(-text=>" : ") -> grid(-row=>2, -column=>3,); $widget{lr_rmax} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_rmax'] ) -> grid(-row=>2, -column=>4); $grab{lr_rmax} = $frame -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'lr_rmax']) -> grid(-row=>2, -column=>5); $frame -> Label(-text=>"2pi jump: ", ) -> grid(-row=>3, -column=>0, -sticky=>'e'); $widget{lr_npi} = $frame -> NumEntry(-width=>4, -orient=>'horizontal', -foreground=>$config{colors}{foreground}) -> grid(-row=>3, -column=>1, -sticky=>'w'); $frame -> Label(-text=>"dr: ", ) -> grid(-row=>3, -column=>3, -sticky=>'e'); $widget{lr_dr} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_dr'] ) -> grid(-row=>3, -column=>4, -sticky=>'w'); $frame -> Label(-text=>"k-range of fit: ", ) -> grid(-row=>4, -column=>0, -sticky=>'e'); $widget{lr_fmin} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_fmin'] ) -> grid(-row=>4, -column=>1); $grab{lr_fmin} = $frame -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'lr_fmin']) -> grid(-row=>4, -column=>2); $frame -> Label(-text=>" : ") -> grid(-row=>4, -column=>3,); $widget{lr_fmax} = $frame -> Entry(-width=>8, -font=>$config{fonts}{entry}, -validate=>'key', -validatecommand=>[\&set_lr_variable, 'lr_fmax'] ) -> grid(-row=>4, -column=>4); $grab{lr_fmax} = $frame -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'lr_fmax']) -> grid(-row=>4, -column=>5); ## $frame -> Label(-text=>"window function:") ## -> grid(-row=>5, -column=>0, -sticky=>'e'); ## $widget{lr_win} = $frame -> Optionmenu(-font=>$config{fonts}{small}, ## -textvariable => \$menus{fft_win},) ## -> grid(-row=>5, -column=>1, -columnspan=>4, -sticky=>'w'); ## foreach my $i ($setup->Windows) { ## $widget{lr_win} -> command(-label => $i, ## -command=>sub{$menus{fft_win}=$i; ## project_state(0); ## $groups{$current}->make(fft_win=>$i, ## update_fft=>1)}); ## }; ## frame with fit button $frame = $lr -> Frame(-borderwidth=>0, -relief=>'flat') -> pack(-fill=>'x', -padx=>3, -pady=>0, -ipadx=>2, -ipady=>0); $widget{lr_fit} = $frame -> Button(-text=>'Fit', @button_list, -command=>sub{my $ok = &do_lr_fit($widg{standard}, $current); return unless $ok; ## post cumulant values; @cumul[0..2] = map {sprintf("%.5f", Ifeffit::get_scalar("c___" . $_))} (0 .. 2); @cumul[3..4] = map {sprintf("%.8f", Ifeffit::get_scalar("c___" . $_))} (3 .. 4); @delta[0..2] = map {sprintf("%.5f", Ifeffit::get_scalar("delta_c___" . $_))} (0 .. 2); @delta[3..4] = map {sprintf("%.8f", Ifeffit::get_scalar("delta_c___" . $_))} (3 .. 4); $widg{l0} -> configure(-text=>sprintf("%.5f +/- %.5f", exp($cumul[0]), $delta[0]*exp($cumul[0]))); map {$widg{"l".$_} -> configure(-text=>"$cumul[$_] +/- $delta[$_]")} (1..4); map {$widget{'lr_'.$_}->configure(-state=>'normal')} (qw(lr pd save log)); }) -> pack(-expand=>1, -fill=>'x'); ## frame with plot buttons $frame = $lr -> LabFrame(-label => 'Plot standard and unknown in', -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-side=>'bottom', -fill=>'x', -padx=>3, -pady=>2, -ipadx=>2, -ipady=>2); $widget{lr_plotk} = $frame -> Button(-text=>'k', @button_list, -command=>sub{ $groups{$widg{standard}}->plot_marked($plot_features{k_w}, $dmode, \%groups, {$widg{standard}=>1, $current=>1}, \%plot_features, $list, \@indicator); $last_plot='k'; $last_plot_params = [$current, 'marked', 'k', $plot_features{k_w}]; $groups{$widg{standard}}->plot_window(0, 'k', $dmode, $config{plot}{c2}, \%plot_features); map { $grab{$_} -> configure(-state=>'normal') } (qw(lr_kmin lr_kmax lr_fmin lr_fmax)); map { $grab{$_} -> configure(-state=>'disabled') } (qw(lr_rmin lr_rmax)); }) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $widget{lr_plotr} = $frame -> Button(-text=>'R', @button_list, -command=>sub{ $groups{$widg{standard}}->plot_marked($plot_features{r_marked}, $dmode, \%groups, {$widg{standard}=>1, $current=>1}, \%plot_features, $list, \@indicator); $last_plot='r'; $last_plot_params = [$current, 'marked', 'r', $plot_features{r_marked}]; $groups{$widg{standard}}->plot_window(0, 'r', $dmode, $config{plot}{c2}, \%plot_features); map { $grab{$_} -> configure(-state=>'disabled') } (qw(lr_kmin lr_kmax lr_fmin lr_fmax)); map { $grab{$_} -> configure(-state=>'normal') } (qw(lr_rmin lr_rmax)); }) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $widget{lr_plotq} = $frame -> Button(-text=>'q', @button_list, -command=>sub{ $groups{$widg{standard}}->plot_marked($plot_features{q_marked}, $dmode, \%groups, {$widg{standard}=>1, $current=>1}, \%plot_features, $list, \@indicator); $last_plot='q'; $last_plot_params = [$current, 'marked', 'q', $plot_features{q_marked}]; $groups{$widg{standard}}->plot_window(0, 'q', $dmode, $config{plot}{c2}, \%plot_features); map { $grab{$_} -> configure(-state=>'normal') } (qw(lr_kmin lr_kmax lr_fmin lr_fmax)); map { $grab{$_} -> configure(-state=>'disabled') } (qw(lr_rmin lr_rmax)); }) -> pack(-side=>'left', -expand=>1, -fill=>'x'); ## frame with plot buttons for results $frame = $lr -> Frame(-borderwidth=>0, -relief=>'flat') -> pack(-side=>'bottom', -fill=>'x', -padx=>3, -pady=>2); $widget{lr_save} = $frame -> Button(-text=>'Save ratio data & fit', @button_list, -command=>sub{&save_lr_fit($widg{standard}, \@cumul, \@delta)}, -width=>1, -state=>'disabled') -> pack(-expand=>1, -fill=>'x', -side=>'left'); $widget{lr_log} = $frame -> Button(-text=>'Write log file', @button_list, -command=>sub{ my $types = [['Log-ratio fit logs', '.lr_log'], ['All Files', '*']]; my $path = $current_data_dir || Cwd::cwd; my $initial = $groups{$current}->{label} . ".lr_log"; ($initial =~ s/[\\:\/\*\?\'<>\|]/_/g); # if ($is_windows); my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$initial, -title => "Athena: Save log-ratio log file"); return unless $file; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; open LOG, ">".$file or do { Error("You cannot write a log to \"$file\"."); return }; print LOG &lr_log($widg{standard}, \@cumul, \@delta); close LOG; }, -width=>1, -state=>'disabled') -> pack(-expand=>1, -fill=>'x', -side=>'left'); ## frame with plot buttons for results $frame = $lr -> Frame(-borderwidth=>0, -relief=>'flat') -> pack(-side=>'bottom', -fill=>'x', -padx=>3, -pady=>2); $widget{lr_lr} = $frame -> Button(-text=>'Plot log-ratio + fit', @button_list, -command=>sub{ my ($qmin, $qmax) = ($widget{lr_fmin}->get(), $widget{lr_fmax}->get()+1); $groups{$widg{standard}} -> dispose("plot_lograt $widg{standard} \"$groups{$widg{standard}}->{label}\" \"$groups{$current}->{label}\" $qmax", $dmode); $last_plot='q'; map { $grab{$_} -> configure(-state=>'normal') } (qw(lr_kmin lr_kmax lr_fmin lr_fmax)); map { $grab{$_} -> configure(-state=>'disabled') } (qw(lr_rmin lr_rmax)); }, -width=>1, -state=>'disabled') -> pack(-expand=>1, -fill=>'x', -side=>'left'); $widget{lr_pd} = $frame -> Button(-text=>'Plot phase-difference + fit', @button_list, -command=>sub{ my ($qmin, $qmax) = ($widget{lr_fmin}->get(), $widget{lr_fmax}->get()+1); $groups{$widg{standard}} -> dispose("plot_phdiff $widg{standard} \"$groups{$widg{standard}}->{label}\" \"$groups{$current}->{label}\" $qmax", $dmode); $last_plot='q'; map { $grab{$_} -> configure(-state=>'normal') } (qw(lr_kmin lr_kmax lr_fmin lr_fmax)); map { $grab{$_} -> configure(-state=>'disabled') } (qw(lr_rmin lr_rmax)); }, -width=>1, -state=>'disabled') -> pack(-expand=>1, -fill=>'x', -side=>'left'); ## frame with results $frame = $lr -> LabFrame(-label => 'Fit Results', -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-fill=>'x', -padx=>3); $frame -> Label(-text=>"Zeroth: ", -foreground=>$config{colors}{highlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e'); $widg{l0} = $frame -> Label(-text=>exp($cumul[0]), -font => $config{fonts}{small},) -> grid(-row=>0, -column=>1, -sticky=>'w'); $frame -> Label(-text=>"First: ", -foreground=>$config{colors}{highlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $widg{l1} = $frame -> Label(-text=>$cumul[1], -font => $config{fonts}{small},) -> grid(-row=>1, -column=>1, -sticky=>'w'); $frame -> Label(-text=>"Second: ", -foreground=>$config{colors}{highlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $widg{l2} = $frame -> Label(-text=>$cumul[2], -font => $config{fonts}{small},) -> grid(-row=>2, -column=>1, -sticky=>'w'); $frame -> Label(-text=>" ", -foreground=>$config{colors}{highlightcolor}) -> grid(-row=>1, -column=>2, -sticky=>'e'); $frame -> Label(-text=>"Third: ", -foreground=>$config{colors}{highlightcolor}) -> grid(-row=>1, -column=>3, -sticky=>'e'); $widg{l3} = $frame -> Label(-text=>$cumul[3], -font => $config{fonts}{small},) -> grid(-row=>1, -column=>4, -sticky=>'w'); $frame -> Label(-text=>"Fourth: ", -foreground=>$config{colors}{highlightcolor}) -> grid(-row=>2, -column=>3, -sticky=>'e'); $widg{l4} = $frame -> Label(-text=>$cumul[4], -font => $config{fonts}{small},) -> grid(-row=>2, -column=>4, -sticky=>'w'); ## set initial data &reset_lr_data(\%widg, $widg{standard}, $current); foreach my $widg (qw(lr_fmin lr_fmax)) { $widget{$widg} -> configure(-validate=>'none'); $widget{$widg} -> delete(qw/0 end/); $widget{$widg} -> insert(0, ($widg =~ /n$/) ? 3 : 12); $widget{$widg} -> configure(-validate=>'key'); }; Echo("Reminder: Data should be aligned BEFORE doing log-ratio analysis."); $plotsel -> raise('k'); $top -> update; }; sub set_lr_variable { my ($k, $entry, $prop) = (shift, shift, shift); ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*-$/) and return 1; # error checking ... ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; return 1; }; sub do_lr_fit { my ($standard, $other) = @_; ## some error checking Error("Log-ratio fit aborted: You selected the same data group as standard and unknown."), return 0 if ($standard eq $other); Error("Log-ratio fit aborted: " . $groups{$other}->{label} . " is not an xmu or chi group."), return 0 unless (($groups{$other}->{is_xmu}) or ($groups{$other}->{is_chi})); Echo("Doing log-ratio/phase-difference fit ..."); $top -> Busy; ## set standard and unknown FT param values foreach my $k (qw(kmin kmax kw dk rmin rmax dr)){ my $widg = "lr_$k"; my $key = ($k =~ /r/) ? "bft_$k" : "fft_$k"; $groups{$standard}->make($key => $widget{$widg}->get()); $groups{$other}->make($key => $widget{$widg}->get()); }; ## bring both up to date in q-space $groups{$standard}->do_fft($dmode, \%plot_features); $groups{$standard}->do_bft($dmode); $groups{$other}->do_fft($dmode, \%plot_features); $groups{$other}->do_bft($dmode); ## call LR/PD fit macro my ($qmin, $qmax, $npi) = ($widget{lr_fmin}->get(), $widget{lr_fmax}->get(), $widget{lr_npi}->get(), ); $groups{$standard}-> dispose("do_lograt $standard $other $qmin $qmax $npi", $dmode); ## plot phase diff $qmax += 1; $groups{$standard} -> dispose("plot_lograt $standard \"$groups{$standard}->{label}\" \"$groups{$current}->{label}\" $qmax", $dmode); $last_plot='q'; $top -> Unbusy; Echo("Doing log-ratio/phase-difference fit ... done!"); 1; }; sub save_lr_fit { my ($standard, $r_c, $r_d) = @_; my $types = [['Log ratio fits', '.lr'], ['All Files', '*'],]; my $path = $current_data_dir || Cwd::cwd; my $initial = $groups{$current}->{label} . ".lr"; ($initial =~ s/[\\:\/\*\?\'<>\|]/_/g);# if ($is_windows); my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$initial, -title => "Athena: Save log-ratio fit"); return unless $file; ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\"."); return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; my $titles = &lr_log($standard, $r_c, $r_d); my $i = 0; foreach my $t (split(/\n/, $titles)) { next if ($t =~ /^\s*$/); ++$i; Ifeffit::put_string("\$l___r_title_$i", $t); }; my $command = "write_data(file=\"$file\", "; $command .= " \$l___r_title_*, $standard.q, c___.ratio, c___.even, c___.diff, c___.odd)"; $groups{$standard} -> dispose($command, $dmode); foreach (1 .. $i) { $groups{$standard} -> dispose("erase \$l___r_title_$_", $dmode); }; }; sub lr_log { my ($standard, $r_c, $r_d) = @_; my $string = "Log-ratio/phase-difference between " . $groups{$current}->{label} . " (the unknown)\n"; $string .= "and " . $groups{$standard}->{label} . " (the standard)\n\n"; $string .= sprintf("Zeroth cumulant = %.5f +/- %.5f\n", exp($$r_c[0]), $$r_d[0]*exp($$r_c[0])); $string .= "First cumulant = $$r_c[1] +/- $$r_d[1]\n"; $string .= "Second cumulant = $$r_c[2] +/- $$r_d[2]\n"; $string .= "Third cumulant = $$r_c[3] +/- $$r_d[3]\n"; $string .= "Fourth cumulant = $$r_c[4] +/- $$r_d[4]\n\n"; $string .= sprintf("Forward FT parameters: [%.2f:%.2f], dk=%.2f, kw=%s\n", $widget{lr_kmin}->get, $widget{lr_kmax}->get, $widget{lr_dk}->get, $widget{lr_kw}->get, ); $string .= sprintf("Backward FT parameters: [%.2f:%.2f] dr=%.2f\n", $widget{lr_rmin}->get, $widget{lr_rmax}->get, $widget{lr_dr}->get,); $string .= sprintf("Fitting range in q: [%.2f:%.2f]\n", $widget{lr_fmin}->get, $widget{lr_fmax}->get,); return $string; }; sub reset_lr_data { my ($r_widg, $standard, $other) = @_; ## reset plot buttons map {$widget{'lr_'.$_}->configure(-state=>'disabled')} (qw(lr pd save log)); ## plot new data $groups{$standard}->plot_marked($plot_features{k_w}, $dmode, \%groups, {$standard=>1, $other=>1}, \%plot_features, $list, \@indicator); $last_plot='k'; $last_plot_params = [$current, 'marked', 'k', $plot_features{k_w}]; $groups{$standard}->plot_window(0, 'k', $dmode, $config{plot}{c2}, \%plot_features); ## enable/disable pluck buttons for k map { $grab{$_} -> configure(-state=>'normal') } (qw(lr_kmin lr_kmax lr_fmin lr_fmax)); map { $grab{$_} -> configure(-state=>'disabled') } (qw(lr_rmin lr_rmax)); ## reset FT params foreach my $k (qw(kmin kmax kw dk rmin rmax dr)){ my $widg = "lr_$k"; my $key = ($k =~ /r/) ? "bft_$k" : "fft_$k"; $widget{$widg} -> configure(-validate=>'none'); $widget{$widg} -> delete(qw/0 end/); $widget{$widg} -> insert(0, $groups{$standard}->{$key}); $widget{$widg} -> configure(-validate=>'key'); }; ## $widget{lr_win} -> ## reset cumulants my @cumul = (1, 0, 0, 0, 0); map {$$r_widg{"l".$_}->configure(-text=>$cumul[$_])} (0 .. 4); }; ## END OF LOG-RATIO/PHASE_DIFFERENCE SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/series.pl�������������������������������������������������������������0000644�0001750�0001750�00000022413�10753353315�017147� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This file contains the dialog for making a series of copies of a data group sub series { ## generally, we do not change modes unless there is data. ## exceptions include things like the prefernces and key bindings, ## which are data-independent Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); ## this is a way of testing the current list of data groups for some ## necessary property. for the demo, this will just be the list of ## groups # my @keys = (); # foreach my $k (&sorted_group_list) { # ($groups{$k}->{is_xmu}) and push @keys, $k; # }; # Echo("You need two or more xmu groups to foobar"), return unless ($#keys >= 1); my @keys = &sorted_group_list; ## you must define a hash which will contain the parameters needed ## to perform the task. the hash_pointer global variable will point ## to this hash for use in set_properties. you might draw these ## values from configuration parameters, as in the commented out ## example my %series_params; $series_params{group} = $current; $series_params{label} = $groups{$current}->{label}; ## you may wish to provide a better guess for which should be the ## standard and which the unknown. you may also want to adjust the ## view of the groups list to show the unknown -- the following ## works... my $here = ($list->bbox($groups{$current}->{text}))[1] - 5 || 0; ($here < 0) and ($here = 0); my $full = ($list->bbox(@skinny_list))[3] + 5; $list -> yview('moveto', $here/$full); ## these two global variables must be set before this view is ## displayed. these are used at the level of set_properties to ## perform chores appropriate to this dialog when changing the ## current group $fat_showing = 'series'; $hash_pointer = \%series_params; ## disable many menus. this makes the chore of managing the views ## much easier. the idea is that the main view is "home base". if ## you want to do a different analysis chore, you must first return ## to the main view map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $series = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$series -> packPropagate(0); ## global variable identifying which Frame is showing $which_showing = $series; ## the standard label along the top identifying this analysis chore $series -> Label(-text=>"Create a series of data group copies", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## a good solution to organizing widgets is to stack frames, so ## let's make a frame for the standard and the other. note that the ## "labels" are actually flat buttons which display hints in the ## echo area my $frame = $series -> Frame(-borderwidth=>2, -relief=>'sunken') -> pack(-side=>'top', -fill=>'x'); $frame -> Label(-text=>"Group:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>0, -column=>0, -sticky=>'e', -pady=>3); $widget{safluo_group} = $frame -> Label(-anchor=>'w', -textvariable=>\$series_params{label}) -> grid(-row=>0, -column=>1, -sticky=>'ew', -pady=>3); ## this is a spacer frame which pushes all the widgets to the top $series -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $series -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{## clean-up chores, for instance you ## may need to toggle update_bkg or ## one of the others ## restore the plot ranges is they ## were changed ## finally restore the main view &reset_window($series, "series", 0); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $series -> Button(-text=>'Document section: copying groups', @button_list, -command=>sub{pod_display("ui::glist.pod") }) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); tie my %params, "Tie::IxHash"; %params = ('bkg_e0' => 'Background removal E0', 'bkg_rbkg' => 'Background removal R_bkg', 'bkg_kw' => 'Background removal k-weight', 'bkg_pre1' => 'Lower end of pre-edge range', 'bkg_pre2' => 'Upper end of pre-edge range', 'bkg_nor1' => 'Lower end of normalization range', 'bkg_nor2' => 'Upper end of normalization range', 'bkg_spl1' => 'Lower end of spline range', 'bkg_spl2' => 'Upper end of spline range', 'fft_kmin' => 'Fourier tranform minimum k', 'fft_kmax' => 'Fourier tranform maximum k', 'fft_dk' => 'Fourier tranform sill width', 'bft_rmin' => 'Back tranform minimum R', 'bft_rmax' => 'Back tranform maximum R', 'bft_dr' => 'Back tranform sill width', ); $series_params{param} = 'bkg_rbkg'; $series_params{plab} = $params{'bkg_rbkg'}; $frame -> Label(-text=>"Parameter:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>1, -column=>0, -sticky=>'e', -pady=>3); $widget{series_param} = $frame -> Optionmenu(-font=>$config{fonts}{small}, -textvariable => \$series_params{plab}, -borderwidth=>1, ) -> grid(-row=>1, -column=>1, -sticky=>'ew', -pady=>3); foreach my $i (keys %params) { $widget{series_param} -> command(-label => $params{$i}, -command => sub{ $series_params{param} = $i; $series_params{plab} = $params{$i}; $series_params{current} = sprintf("%.3f", $groups{$current}->{$i}); $series_params{begin} = sprintf("%.3f", $groups{$current}->{$i}); $series_params{inc} = ($i eq 'bkg_e0') ? 5 : sprintf("%.3f", abs($groups{$current}->{$i}) / 10); }); }; $series_params{current} = $groups{$current}->{'bkg_rbkg'}; $frame -> Label(-text=>"Current value:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>2, -column=>0, -sticky=>'e', -pady=>3); $widget{series_current} = $frame -> Label(-anchor=>'w', -textvariable=>\$series_params{current}) -> grid(-row=>2, -column=>1, -sticky=>'ew', -pady=>3); $series_params{begin} = $groups{$current}->{'bkg_rbkg'}; $frame -> Label(-text=>"Beginning value:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>3, -column=>0, -sticky=>'e', -pady=>3); $widget{series_begin} = $frame -> Entry(-textvariable=>\$series_params{begin}) -> grid(-row=>3, -column=>1, -sticky=>'ew', -pady=>3); $series_params{number} = 4; $frame -> Label(-text=>"Number of copies:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>4, -column=>0, -sticky=>'e', -pady=>3); $widget{series_number} = $frame -> Entry(-textvariable=>\$series_params{number}) -> grid(-row=>4, -column=>1, -sticky=>'ew', -pady=>3); $series_params{inc} = 0.1; $frame -> Label(-text=>"Increment:", -foreground=>$config{colors}{activehighlightcolor},) -> grid(-row=>5, -column=>0, -sticky=>'e', -pady=>3); $widget{series_inc} = $frame -> Entry(-textvariable=>\$series_params{inc}) -> grid(-row=>5, -column=>1, -sticky=>'ew', -pady=>3); $frame -> Button(-text=>'Make copies', @button_list, -command=> sub{ Echo("Series of copied groups ($series_params{plab}) ..."); my $save = $series_params{begin}; $top -> Busy; series_copy(\%series_params); series_plot(\%series_params); Echo("Series of copied groups ($series_params{plab}) ... done!"); $series_params{begin} = $save; $top -> Unbusy; }, ) -> grid(-row=>6, -column=>0, -columnspan=>2, -sticky=>'ew', -pady=>3); ## do you need to run one of your analysis subroutines immediately? ## now is a good time... ## and finally.... $top -> update; }; sub series_copy { my ($rparams) = @_; ##print join(" ", %$rparams), $/; my $was = $current; my ($p, $begin, $inc) = ($rparams->{param}, $rparams->{begin}, $rparams->{inc}); mark('none'); mark('this'); foreach my $i (1 .. $rparams->{number}) { my $new = ©_group; my $val = $begin+($i-1)*$inc; my $pp = (split(/_/, $p))[1]; $groups{$new} -> make($p => $val); my $label = $groups{$was}->{label} . " - $pp=$val"; rename_group($dmode, $label, $new); set_properties(0, $was); }; }; sub series_plot { my ($rparams) = @_; my $type = (split(/_/, $rparams->{param}))[0]; plot_marked_k if ($type eq 'bkg'); plot_marked_r if ($type eq 'fft'); plot_marked_q if ($type eq 'bft'); }; ## END OF SERIES COPY SUBSECTION ########################################################################################## �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/misc.pl���������������������������������������������������������������0000644�0001750�0001750�00000040006�11042442302�016571� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2008 Bruce Ravel ## ## This section of the code contains miscellaneous subroutine which ## do not fit in other sections sub BindMouseWheel { # Mastering Perl/Tk ch. 15, p. 370 my ($w) = @_; if ($^O eq 'MSWin32') { $w->bind('<MouseWheel>' => [ sub { $_[0]->yview('scroll', -($_[1]/120)*3, 'units') }, Ev('D') ] ); } elsif ($^O eq 'linux') { ## on linux the mousewheel works by mapping to buttons 4 and 5 $w->bind('<4>' => sub { $_[0]->yview('scroll', -1, 'units') unless $Tk::strictMotif; }); $w->bind('<5>' => sub { $_[0]->yview('scroll', +1, 'units') unless $Tk::strictMotif; }); }; }; ## turn off the mouse wheel sub disable_mouse_wheel { my $w = $_[0]; my @swap_bindtags = $w->bindtags; $w -> bindtags([@swap_bindtags[1,0,2,3]]); if ($^O eq 'MSWin32') { $w -> Tk::bind('<MouseWheel>' => sub{$_[0]->break}); } else { $w -> Tk::bind('<4>' => sub{$_[0]->break}); $w -> Tk::bind('<5>' => sub{$_[0]->break}); }; }; ## turn off the mouse-3 pop-up menu which is normal for a text widget sub disable_mouse3 { my $text = $_[0]; my @swap_bindtags = $text->bindtags; $text -> bindtags([@swap_bindtags[1,0,2,3]]); $text -> bind('<Button-3>' => sub{$_[0]->break}); }; sub about_demos { my $info = <<EOH Demo projects are the best way to learn about the many features of Athena. They are project files that have been specially prepared to demonstrate different aspects of Athena. The name of the project should give a hint as to which feature is being demonstrated. Each of the demo projects has extensive documentation and many hints about things to try written in the journal. To read the journal once you have imported the demo project, either select "Write in project journal" from the Edit menu or hit Control-6. EOH ; ## tidy up for display $info =~ s/\n/ /g; $info =~ s/ /\n\n/g; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $info, -title => 'Athena: About demo projects', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); }; ## this should probably be called "doc_display" or some such sub pod_display { my ($file) = @_; ## a pm file goes straight to the pod browser if ($file =~ m{pm$}) { pod_post($file); return 1; }; ## fire up a browser with the local html version of the pod WWWBrowser vs. Tk::Pod::WWWBrowser ??? my $succeeded = 0; if (($config{doc}{prefer} eq "html") and (eval { require WWWBrowser })) { my @list = @WWWBrowser::unix_browsers; unshift @list, $config{doc}{browser} if not $is_windows; @WWWBrowser::unix_browsers = @list; my $url = File::Spec->catfile(File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'aughtml'), split("::", $file))); $url =~ s{pod$}{html}; $succeeded = WWWBrowser::start_browser($url) if (-e $url); }; return 1 if $succeeded; ## fire up browser with remote version of html ## -- need a way to determine if we are online ## pod version of user's guide is installed if (-e File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'augpod'), "index.pod")) { pod_post($file); $succeeded = 1; }; return 1 if $succeeded; ## cannot find any form of the document my $info = <<EOH It seems that you have not installed the Athena User's Guide. The User's Guide is distributed separately from the rest of Athena. Go to http://cars9.uchicago.edu/iffwiki/BruceRavel/EvolvingSoftware and follow the simple installation instructions. EOH ; $info =~ s{\n}{ }g; ## tidy up for display $info =~ s{ }{\n\n}g; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $info, -title => 'Athena: Missing document', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); return 0 }; sub pod_post { my ($file) = @_; my $p = $top->Pod(-file=>$file); $p->zoom_in foreach (1 .. $config{doc}{zoom}); }; sub quit_athena { my $ngroups = 0; foreach (keys %marked) { ++$ngroups }; if ($ngroups and $config{general}{query_save} and !$project_saved) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Would you like to save this project before exiting?", -title => 'Athena: Exiting...', -buttons => [qw/Yes No Cancel/], -default_button => $config{general}{quit_query}); my $response = $dialog->Show(); ($response eq 'Cancel') and return; $config{general}{quit_query} = $response; my $config_ref = tied %config; $config_ref -> WriteConfig($personal_rcfile); ($response eq 'Yes') and &save_project('all'); }; ## clean up stash directory if ($config{general}{purge_stash}) { opendir C, $stash_dir; map { my $f = File::Spec->catfile($stash_dir, $_); -f $f and unlink $f} (grep !/(^\.{1,2}|TRAP)$/, readdir C); closedir C; }; unlink($groups{"Default Parameters"}->find('athena', 'temp_lcf')) if (-e $groups{"Default Parameters"}->find('athena', 'temp_lcf')); $mru{config}{last_working_directory} = $current_data_dir; ## remember the geometry, save it in the mru file my ($height, $width, $x, $y) = split(/[x+]/, $top->geometry); $mru{geometry}{height} = $height; $mru{geometry}{width} = $width; $mru{geometry}{'x'} = $x; $mru{geometry}{'y'} = $y; tied(%mru) -> WriteConfig($mrufile); $top->destroy(); exit; }; ## move rc and mru files from their 0.8.016 and earlier locations to ## the .horae directory sub convert_config_files { my $horae_dir = $groups{"Default Parameters"} -> find('athena', 'horae'); (-d $horae_dir) or mkpath($horae_dir); my $rcfile = $groups{"Default Parameters"} -> find('athena', 'oldrc'); my $rctarget = $groups{"Default Parameters"} -> find('athena', 'rc_personal'); my $mrufile = $groups{"Default Parameters"} -> find('athena', 'oldmru'); my $mrutarget = $groups{"Default Parameters"} -> find('athena', 'mru'); ##print join(" ", $horae_dir, $rcfile, $rmrufile), $/; move($rcfile, $rctarget) if (-e $rcfile); move($mrufile, $mrutarget) if (-e $mrufile); }; sub clean_old_trap_files { opendir S, $stash_dir; my @list = grep {/ATHENA/} readdir S; closedir S; map {unlink File::Spec->catfile($stash_dir, $_)} @list; }; sub stash_directory { my $dir = $groups{"Default Parameters"} -> find('athena', 'horae'); (-d $dir) or mkpath($dir); $dir = File::Spec->catfile($dir, "stash"); (-d $dir) or mkpath($dir); $dir = $groups{"Default Parameters"} -> find('athena', 'userfiletypedir'); (-d $dir) or mkpath($dir); $dir = $groups{"Default Parameters"} -> find('other', 'downloads'); (-d $dir) or mkpath($dir); return $stash_dir; }; ## display $str in echo area, $app true means to append $str to what ## is already there sub Echo { my ($str, $app) = @_; my $text = $echo -> cget('-text'); ($str eq " ... done!") and ($text =~ s/ ... done!$//); ($app) and ($str = $text . $str); push @echo_history, $str; ## ($#echo_history > 2000) and shift @echo_history; $notes{echo} -> insert('end', $str."\n", "text"); $notes{echo} -> yviewMoveto(1); ## strip off the character identifying the echo string as coming from Group.pm $str =~ s/^\>\s*//; if ($echo_pause) { $top -> after($echo_pause, sub{$echo -> configure(-text=>(length($str) > 110) ? substr($str, 0, 110)." ..." : $str); }); } else { $echo -> configure(-text=>(length($str) > 110) ? substr($str, 0, 110)." ..." : $str); }; $top -> update; }; sub Error { $top->bell; Echonow(@_); }; sub Echonow { my $old=$echo_pause; $echo_pause=0; Echo(@_); $echo_pause=$old}; sub show_hint { Echo("Hints file was not found"), return unless @hints; $hint_n = int(rand $#hints); Echo("HINT: " . $hints[$hint_n]); #++$hint_n; #($hint_n > $#hints) and $hint_n = 0; }; ## this brings up the menu when a group in the skinny panel is ## right-clicked upon sub GroupsPopupMenu { my ($w, $item, $X, $Y) = @_; set_properties(2, $item, 0); if (@_ < 3) { my $e = $w->XEvent; $X = $e->X; $Y = $e->Y; }; $group_menu->Post($X,$Y) if defined $group_menu; } sub Leave { my $this = shift; my @normal = (-fill => $config{colors}{foreground},); # -font => $config{fonts}{med}, my @rect_out = (-fill => $config{colors}{background}, -outline=>$config{colors}{background}); $this->configure(-cursor => 'top_left_arrow'); return if not exists($groups{$current}->{bindtag}); return if not $this->itemcget('current', '-tags'); if ($this->itemcget('current', '-tags')->[0] ne $groups{$current}->{bindtag}) { my $x = $this->find(below=>'current'); $this->itemconfigure($x, @rect_out,); }; }; ## Dump the current states of important hashes to a file sub Dumpit { Echo("Dumping groups and marked to \`athena.dump\'"); $Data::Dumper::Indent = 2; open DUMP, ">athena.dump" or die $!; print DUMP Data::Dumper->Dump([\$current, \%groups, \%marked, \%lcf_data], [qw/current groups marked lcf_data/]); close DUMP; $Data::Dumper::Indent = 0; Echo("Dumping groups and marked to \`athena.dump\' ... done!"); }; sub reset_window { my ($parent, $which, $r_save) = @_; $parent -> packForget; undef $parent; $fat -> pack(-fill=>'both', -expand=>1); ##$peak->grabRelease; $peak->destroy; map {$_ -> configure(-state=>'normal')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); $fat_showing = 'normal'; $which_showing = undef; $hash_pointer = undef; set_properties(1, $current, 0) if ($current); ##print join(" ", $r_save, @$r_save), $/; if ($r_save) { my $ps = $project_saved; ($plot_features{emin}, $plot_features{emax}) = @$r_save; project_state($ps); # don't toggle if currently saved }; Echo("Done with $which. Normal view has been returned."); }; sub swap_panels { if (grep {$_ eq 'right'} ($skinny -> packInfo())) { $config{general}{fatside} = 'right'; $config{general}{listside} = 'left'; $list -> configure(-scrollbars=>'w'); $po_left -> packForget; $po -> packForget; $po_right -> packForget; $po -> pack(-side=>'left', -fill => 'x', -expand=>1); $po_right -> pack(-side=>'left', -anchor=>'n'); } else { $config{general}{fatside} = 'left'; $config{general}{listside} = 'right'; $list -> configure(-scrollbars=>'e'); $po_left -> packForget; $po -> packForget; $po_right -> packForget; $po_left -> pack(-side=>'left', -anchor=>'n'); $po -> pack(-side=>'left', -fill => 'x', -expand=>1); }; $skinny -> pack(-side=>$config{general}{listside}); $container -> pack(-side=>$config{general}{fatside}); }; sub z_popup { return if ($groups{$current}->{frozen}); my ($curr, $which) = @_; ($menus{bkg_z}, $menus{fft_edge}) = find_edge($groups{$current}->{bkg_e0}); $groups{$current} -> make(bkg_cl=>($which =~ /^cl/) ? 1 : 0, bkg_z=>$menus{bkg_z}, fft_edge=>$menus{fft_edge}, update_fft=>($which eq 'pc'), ); $groups{$current} -> make(update_bkg=>($which eq 'cl')) unless $groups{$current}->{update_bkg}; $groups{$current} -> plotE('emzn',$dmode,\%plot_features, \@indicator), return if ($which =~ /update/); my $popup = $top -> Toplevel(-class=>'horae'); $popup -> protocol(WM_DELETE_WINDOW => sub{$popup->destroy}); $popup -> title("Athena: Central atom species"); $popup -> bind('<Control-d>' => sub{($which eq 'cl') and $groups{$current} -> plotE('emzn',$dmode,\%plot_features, \@indicator); $popup->destroy;}); $popup -> bind('<Control-q>' => sub{($which eq 'cl') and $groups{$current} -> plotE('emzn',$dmode,\%plot_features, \@indicator); $popup->destroy;}); my $note = ($absorption_exists) ? "\nA guess has been made, but it may not be correct" : ""; $popup -> Label(-text=>"You have selected a feature of Athena that\nneeds to know the species\nof the central atom in this data set.".$note) -> pack(); my $frame = $popup -> Frame(-borderwidth=>2, -relief=>'groove') -> pack(-pady=>4); $frame -> Label(-text=>'Choose an atom type:') -> pack(-side=>'left'); my $menu = $frame -> Optionmenu(-textvariable => \$menus{bkg_z}, -width=>4) -> pack(-side=>'right'); foreach my $l ([1..20], [21..40], [41..60], [61..80], [81..92]) { my $cas = $menu -> cascade(-label => get_symbol($$l[0]) . " to " . get_symbol($$l[$#{$l}]), -tearoff=>0 ); foreach my $i (@$l) { $cas -> command(-label => $i . ": " . get_symbol($i), -command=> sub{$menus{bkg_z}=get_symbol($i); $groups{$current}->make(bkg_cl=>($which =~ /^cl/), bkg_z=>$menus{bkg_z}, update_bkg=>($which =~ /^cl/), update_fft=>($which eq 'pc')); project_state(0); ($which eq 'cl') and $groups{$current} -> plotE('emzn',$dmode,\%plot_features, \@indicator); $popup->destroy; }); }; }; $frame = $popup -> Frame() -> pack(-expand=>1, -fill=>'x'); $frame -> Button(-text=>'OK', # emzn ? -command=>sub{($which eq 'cl') and $groups{$current} -> plotE('emzn',$dmode,\%plot_features, \@indicator); $popup->destroy; }) -> pack(-expand=>1, -fill=>'x'); $top->update; $popup -> raise; $popup -> grab; }; ## From the current value of the edge energy for the current group, ## attempt to determine what element this is. The criterion is ## closeness to a tabulated edge energy found by brute force, ## linear searching. That requires that Xray::Absorption is installed. sub find_edge { return ('H', 'K') unless ($absorption_exists); my $input = $_[0]; my ($edge, $answer, $this) = ("K", 1, 0); my $diff = 100000; foreach my $ed (qw(K L1 L2 L3)) { # M1 M2 M3 M4 M5 Z: foreach (1..104) { last Z unless (Xray::Absorption->in_resource($_)); my $e = Xray::Absorption -> get_energy($_, $ed); next Z unless $e; $this = abs($e - $input); last Z if (($this > $diff) and ($e > $input)); if ($this < $diff) { $diff = $this; $answer = $_; $edge = $ed; #print "$answer $edge\n"; }; }; }; my $elem = get_symbol($answer); if ($config{general}{rel2tmk}) { ## give special treatment to the case of fe oxide. ($elem, $edge) = ("Fe", "K") if (($elem eq "Nd") and ($edge eq "L1")); ## give special treatment to the case of mn oxide. ($elem, $edge) = ("Mn", "K") if (($elem eq "Ce") and ($edge eq "L1")); ## prefer Bi K to Ir L1 ($elem, $edge) = ("Bi", "L3") if (($elem eq "Ir") and ($edge eq "L1")); ## prefer Se K to Tl L2 ($elem, $edge) = ("Se", "K") if (($elem eq "Tl") and ($edge eq "L3")); ## prefer Pt L3 to W L2 #($elem, $edge) = ("Pt", "L3") if (($elem eq "W") and ($edge eq "L2")); ## prefer Se K to Pb L2 ($elem, $edge) = ("Rb", "K") if (($elem eq "Pb") and ($edge eq "L2")); ## prefer Np L3 to At L1 #($elem, $edge) = ("Np", "L3") if (($elem eq "At") and ($edge eq "L1")); ## prefer Cr K to Ba L1 ($elem, $edge) = ("Cr", "K") if (($elem eq "Ba") and ($edge eq "L1")); }; return ($elem, $edge); }; sub set_status { return if (Ifeffit::Tools->vstr < 1.02007); my $val = $_[0] || 0; $groups{"Default Parameters"} -> dispose("set \&status = $val", $dmode); }; sub splash_message { my ($message) = @_; $splash_status -> configure(-text=>$message); $top -> update; #sleep 1; }; ## I got this off of Usenet. Do a search at groups.google.com for the ## package to find discussions of slow dialog boxes. The text of this ## will be among the discussions. package Patch::SREZIC::Tk::Wm; use Tk::Wm; package Tk::Wm; sub Post { my ($w,$X,$Y) = @_; $X = int($X); $Y = int($Y); $w->positionfrom('user'); # $w->geometry("+$X+$Y"); $w->MoveToplevelWindow($X,$Y); $w->deiconify; # $w->idletasks; # to prevent problems with KDE's kwm etc. # $w->raise; } ## work around an issue in the 18 Dec 2008 release of Tk 804.028 package Patch::BR::Tk::FBox; use Tk::FBox; package Tk::FBox; sub _get_select_Path { my($w) = @_; $w->_encode_filename($w->{'selectPath'}); }; 1; ## END OF MISCELLANEOUS SUBSECTION ########################################################################################## ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/convolve.pl�����������������������������������������������������������0000644�0001750�0001750�00000022431�10730374246�017511� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2006 Bruce Ravel ## ## This file contains the data convolution dialog sub convolve { ## generally, we do not change modes unless there is data. ## exceptions include things like the prefernces and key bindings, ## which are data-independent Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); ## this is a way of testing the current list of data groups for some ## necessary property. for the demo, this will just be the list of ## groups my @keys = (); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu}) and push @keys, $k; }; Echo("You need at least one xmu group to do convolution"), return unless (@keys); ## you must define a hash which will contain the parameters needed ## to perform the task. the hash_pointer global variable will point ## to this hash for use in set_properties. you might draw these ## values from configuration parameters my %conv_params; $conv_params{econv} = 0; $conv_params{noise} = 0; $conv_params{function} = "Lorentizan"; $conv_params{current} = $groups{$current}->{label}; ## The Athena standard for analysis chores that need a specialized ## plotting range is to save the plotting range from the main view ## and restore it when the main view is restored # my @save = ($plot_features{emin}, $plot_features{emax}); # $plot_features{emin} = $config{foobar}{emin}; # $plot_features{emax} = $config{foobar}{emax}; ## these two global variables must be set before this view is displayed $fat_showing = 'convolve'; $hash_pointer = \%conv_params; ## disable many menus. this makes the chore of managing the views ## much easier. the idea is that the main view is "home base". if ## you want to do a different analysis chore, you must first return ## to the main view map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $conv = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$conv -> packPropagate(0); ## global variable identifying which Frame is showing $which_showing = $conv; ## the standard label along the top identifying this analysis chore $conv -> Label(-text=>"Data convolution", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); ## a good solution to organizing widgets is to stack frames, so ## let's make a frame for the standard and the other. note that the ## "labels" are actually flat buttons which display hints in the ## echo area my $frame = $conv -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -pady=>8); $frame -> Label(-text=>"Group: ", -foreground => $config{colors}{button},) -> grid(-row=>0, -column=>0, -sticky=>'e', -pady=>2, -ipadx=>6); $frame -> Label(-textvariable=>\$conv_params{current},) -> grid(-row=>0, -column=>1, -sticky=>'w', -pady=>2); $frame -> Label(-text=>"Convolution function: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>1, -column=>0, -sticky=>'e', -pady=>2); $frame -> Optionmenu(-textvariable => \$conv_params{function}, -variable => \$conv_params{function}, -borderwidth=>1, -options => ['Lorentzian', 'Gaussian']) -> grid(-row=>1, -column=>1, -sticky=>'w'); $frame -> Label(-text=>"Convolution width: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>2, -column=>0, -sticky=>'e', -pady=>2); $widget{conv_econv} = $frame -> Entry(-width=>8, -textvariable => \$conv_params{econv}, -validate=>'key', -validatecommand=>[\&set_variable, 'conv_econv'] ) -> grid(-row=>2, -column=>1, -sticky=>'w', -pady=>2); $frame -> Label(-text=>"Noise (fraction of edge step): ", -foreground=>$config{colors}{activehighlightcolor}, ) -> grid(-row=>3, -column=>0, -sticky=>'e', -pady=>2); $widget{conv_noise} = $frame -> Entry(-width=>8, -textvariable => \$conv_params{noise}, -validate=>'key', -validatecommand=>[\&set_variable, 'conv_noise'] ) -> grid(-row=>3, -column=>1, -sticky=>'w', -pady=>2); # $frame = $conv -> Frame(-borderwidth=>2, -relief=>'flat') # -> pack(-side=>'top', -fill=>'x', -pady=>4); $frame -> Button(-text=>'Plot data and convolution', @button_list, -width=>1, -command=>sub{convolve_plot(\%conv_params)} ) -> grid(-row=>4, -column=>0, -columnspan=>2, -sticky=>'ew', -pady=>6); $widget{conv_group} = $frame -> Button(-text=>'Make data group', -width=>1, @button_list, -state=>'disabled', -command=>sub{convolve_group(\%conv_params)} ) -> grid(-row=>5, -column=>0, -columnspan=>2, -sticky=>'ew', -pady=>2); ## this is a spacer frame which pushes all the widgets to the top $conv -> Frame(-background=>$config{colors}{darkbackground}) -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $conv -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{&reset_window($conv, "convolution", 0); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $conv -> Button(-text=>'Document section: Convoluting data', @button_list, -command=>sub{pod_display("process::conv.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); ## and finally.... $groups{$current}->plotE('emn', $dmode, \%plot_features, \@indicator); $top -> update; }; sub convolve_plot { my $rhash = $_[0]; Error("The convolution width must be positive."), return if ($$rhash{econv} < 0); Error("The noise level is a fraction of the edge step) and must be non-negative."), return if ($$rhash{noise} < 0); Echonow("Convoluting is time consuming (patience is a virtue!) ..."); $top->Busy; my $group = $groups{$current}->{group}; my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; my $function = ($$rhash{function} eq 'Lorentzian') ? 'lconvolve' : 'gconvolve'; my $color = $config{plot}{c1}; my $key = 'convolution'; my $eshift = $groups{$current}->{bkg_eshift}; my $step = $groups{$current}->{bkg_step}; my $yoff = $groups{$current}->{plot_yoffset}; my $command = "## make convoluted spectrum:\n"; if ($$rhash{noise}) { $command .= "set(c___onv_nn = npts($group.energy),\n"; $command .= " c___onv_noise = $$rhash{noise})\n"; $command .= "random(output=$group.random, npts=c___onv_nn, dist=normal, sigma=c___onv_noise)\n"; if ($$rhash{econv} == 0) { $command .= "set c___onv.y = $group.$suff+$group.random\n"; } else { $command .= "set c___onv.y = $function($group.energy, $group.$suff, $$rhash{econv})+$group.random\n"; }; } else { if ($$rhash{econv} == 0) { $command .= "set c___onv.y = $group.$suff\n"; } else { $command .= "set c___onv.y = $function($group.energy, $group.$suff, $$rhash{econv})\n"; }; }; $command .= "plot(\"$group.energy+$eshift\", \"c___onv.y+$yoff\", key=$key, style=lines, color=$color)\n", $groups{$current}->plotE('emn', $dmode, \%plot_features, \@indicator); $groups{$current}->dispose($command, $dmode); $widget{conv_group}->configure(-state=>'normal'); Echo("Convoluting ... done!"); $top->Unbusy; }; ## make a new data group out of the convolved function, make this an ## xmu group so it can be treated like normal data sub convolve_group { my $rhash = $_[0]; my $group = $groups{$current}->{group}; my ($new, $label) = group_name("Conv ".$$rhash{econv}." ".$group); $groups{$new} = Ifeffit::Group -> new(group=>$new, label=>"Conv " . $$rhash{econv} . $groups{$current}->{label}); $groups{$new} -> set_to_another($groups{$group}); $groups{$new} -> make(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, is_nor => 1, not_data => 0); $groups{$new} -> make(bkg_e0 => $groups{$group}->{bkg_e0}); $groups{$new} -> make(file => "$$rhash{function} conv. of $groups{$current}->{label} by $$rhash{econv} volts with $$rhash{noise} noise"); $groups{$new}->{titles} = []; push @{$groups{$new}->{titles}}, "$$rhash{function} convolution of $groups{$current}->{label} by $$rhash{econv} volts", "with noise of $$rhash{noise} (compared to normalized spectrum)"; $groups{$new} -> put_titles; my $sets = "set($new.energy = $group.energy,"; $sets .= " $new.xmu = c___onv.y)"; $groups{$new} -> dispose($sets, $dmode); ++$line_count; fill_skinny($list, $new, 1, 1); project_state(0); my $memory_ok = $groups{$new} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo("WARNING: Ifeffit is out of memory!"), return if ($memory_ok == -1); Echo("Saved convolution of $groups{$current}->{label} as a new data group"); }; ## END OF CONVOLUTION SUBSECTION ########################################################################################## ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/CHANGES.1�������������������������������������������������������������0000644�0001750�0001750�00000077425�10103452650�016456� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change Log for Athena | | http://leonardo.phys.washington.edu/~ravel/software/athena/ | +--------------------------------------------------------------+ | Bruce Ravel | | ravel@phys.washington.edu | +--------------------------------------------------------------+ 2002.09.12 * several minor layout changes on the main window 2002.09.06 * if a directory is specified at the command line, the extended selection dialog opens immediately. * added version number to the splashscreen 2002.09.05 * Added the ability to reorder groups in the group list. This is done by M-u and M-d (mnemonic for up and down). * All features of the code that use the group list for some purpose (e.g. the background Standard menu) now uses a function that returns a sorted list based on their actual positions on the skinny canvas. This was particularly important for keeping the list sensible when deleting after reordering. * Identify merged, difference, and background records in the "identify group" thing in the Group menu. 2002.09.04 * there remained some problems with non-monotonic data. I would prefer to use the sort option to read_data, but for the moment I am sorting in perl. * The bit that checks to see that ranges are in order for marked plots was not considering that the bkg ranges are not relevant to chi records. This was causing chi records not to be plotted in marked plots. * Fixed a problem with Ctrl-3 not actually displaying the current group's data as text. 2002.08.26 * some minor aesthetic changes to how ifeffit command strings are generated * remember preprocessing parameters between times reading in a file. * added a tex file to the distro to facilitate using pod2latex on the athena.pod file to generate something for hardcopy * identify OS, perl version, and ifeffit version in comments at top of project file 2002.08.23 * fixed a very tricky problem involving the way ifeffit deals with unmatched open parens in text strings. this situation in a title line would cause ifeffit to wait endlessly for a close paren. the solution was to process title lines so that all open parens are matched by appending close parens to the end of the offending title string. interestingly, unmatched close parens are not a problem. * can specify a data or project file from the command line * Athena now remembers the most recent path and name of a project file that was read in and offers that as the default when saving a project. * Athena now uses the e0 shift when saving mu(E) or norm(E) (as it should!) 2002.08.22 * fixed a problem in the code that checks ranges (see 2002.08.05) wherein pre-edge ranges were checked even for normalized groups (of which xmu.dat files are an example) * fixed a problem recognizing xmu.dat files in certain situations * fixed another range check problem where energy ranges were checked for a chi record 2002.08.13 * fixed a display problem in the group list whereby a new group was created with 7mm of vertical space but deleted by removing 6.8mm of vertical space. This resulted in a serious misalignment when deleting many groups from the top of the list. * identify OS, OS version, perl version, and ifeffit version in comments at top of project file * fixed a logic error in memory_check that caused it never to report Ifeffit being out of memory * perform the memory check after every plot, merge, and other chore that may result in the creation of one or more new arrays. * make the cursor Busy and Unbusy for long-duration chores such as merging, reading many files, saving a project, etc. 2002.08.12 * added the concept of background groups + associated Edit menu item for creating it * slight editing of the pod * fixed some misbehavior in the interaction of PC and CL 2002.08.08 * fixed the auto-align function to correctly account for the e0 shift of the standard * made several of the dialog windows for diffs, align, etc. always raise after doing a chore. also do an update. this is so windows do not get buried on Windows. 2002.08.07 * attempt to recognize transmission or fluorescence data based on the column labels. This is regex based and the regexes that define the column labels corresponding to i0, it, and if channels are set in the rc file. * Echo a warning message when the plot multiplier is set to 0 * fixed a bug in the merge code intruduced 2 weeks ago where I was adding the e0 shift to the x-array regardless of the merge space 2002.08.05 * added a patch found on Usenet which removes much of the looooong delay posting certain dialogs (see the end of misc.pl) * added some logic and Echo messages to prevent problems due to out-of-order energy-, k-, and R-ranges. This is a bit confusing for multiple data set plots. If the first marked plot has a problem, the display is shifted to that group and the same error message as for a single plot is Echoed. If another marked group has a problem, it is simply not plotted. * fixed a sprintf problem in Groups.pm that mostly resulted in some harmless warning messages. 2002.07.25 * added Tie::Watch to the distro, needed by Splashscreen * force the e0 shift of a merged group to be 0 rather than the value of the first group in the list. * needed to use first groups e0 shift in the third argument to qinterp in the merge of energy spectra 2002.07.23 * added some new data to the examples directory * fixed a typo in the hints file 2002.07.22 * splash screen * lots of key bindings + -accelerator tags in menus * fixed a very serious bug in the code for merging mu(E) and norm(E) spectra. the e0 shifts were neglected in the summation. also set all parameters for the merged group to those of the first group in the merge list. 2002.07.19 * the plot buttons now raise the corresponding plotcard (kq raises k) * the plotting options buttons now immediately redisplay (the window buttons redisplay the group plot rather than the marked plot) * fixed a bug wherein the pre-edge line was possibly set before the pre-edge slope and intercept were actually determined. 2002.07.18 * changed default value of fft_kmax from 0 to 12 2002.07.17 * fixed a bug in how markers get displayed in energy plots * using the sort argument to read_data(). This requires doing read_data twice -- once to set up the solumn dialog and again to actually store the sorted data. * disable "save as" menu items for spaces that do not make sense for the current record * added an item to the groups menu which identifies the current record type and gives a little hint about how it may be plotted. * fixed the Standards menu so that it only contains records that can be plotted as chi(k). * a few menu items did unreasonable things when invoked without any data read into the program. now they all say "No data!" in the echo area. 2002.07.16 * after column selection redesign on 2002.07.09, evkev widget was accessed too soon in the case of chi(k) input data, resulting in a spewy error message and inability to read those data. fixed. 2002.07.11 * fixed "Edit data as text" menu item 2002.07.09 * swapping panels also changes scrollbar side in list of groups * error dialog if no columns are selected in columns dialog * display "1" in the scrolled entry widget which contains the math expression for constructing mu(E) in the columns dialog * data type and energy units in columns dialog are now optionmenus * rearranged order of widgets somewhat in columns dialog * added a check early in the execution of the code that the main program and the Group.pm module have the same version number. This should help when installation problems crop up. 2002.07.08 * Fixed a bug preventing use of Tk::Pod on Windows -- now the doc is available! * added some stuff to the Tk::Widgets list so Pod works after PerlApp-ing 2002.07.05 * added a function for swapping fat and skinny panels. it's in the Prefs menu * added an rc variable for stating whether the groups list is on the right or the left. * using the $plot_devices variable from Ifeffit to construct a "Save image as ..." submenu on the fly * the scroll area in the list of groups now resizes automatically as new groups are read in. If the list is larger than the viewable area, the scroll area will always be just a bit bigger than the list. Also the view always follows the end of the list as data is read in. Scroll area also resizes when groups are deleted. * use ifeffit's new &heap_free variable to check each time a new group is read from a data file or from a project to see if memory is running short. a warning or error is issued when memory is short or out. the memory available can be queried from the Help menu. 2002.07.04 * bkg_fixstep added to list Ifeffit::Group::Keys * fixed a bug where the value of variable containing the element needed for CLnorm was getting set to either "CLnorm" or "autobk". This was causing CLnorm to fail 2002.05.28 * further refinement to how the main window gets laid out. The heights of the canvases containing the groups of parameters are now computed based on the bounding box around all the widgets on the canvas. * altered how the vertical space in the skinny window gets allocated. * fixed up some minor issues involving compiling with PerlApp. * corrected a bug involving a mis-set value for the fixed edge step 2002.05.27 * added a button for fixing the edge step to a chosen value, also changed the edge step widget from Label to Entry * changed e0 shift from Label to Entry, allowing user to adjust e0 by hand or by using the alignment dialog * included Chemitry/Elements.pm and Tk/FileDialog.pm in the distro in response to some recent problems reported on the mailing list. This should remove the need to also have atoms installed to get athena to work. 2002.05.25 * use y-offset in merge+std plots * explicitly plot with style=line and using the marker color in a vertical line plot * give user option of sorting or discarding non-monotonic data. the sorted data is also checked for repeated abscissae 2002.05.19 * in deglitch.pl there was an instance of the pmarker macro where I forgot to include $yoffset, so point-by-point deglitching did not work 2002.05.17 * fixed an alignment bug where background was not being updated after e0 shift * modified layout of align dialog * modified content and layout of action menus 2002.05.15 * added a check that data be monotonically increasing in energy or wavenumber before reading in. this is done after the backwards data check. data that is not monotonic in energy|wavenumber will not be read in. * added an example of non-monotonically increasing mu(E) data to the distro * added a y-offset plotting parameter and used it in all plot-types * fixed a neat-o bug in Ifeffit::Group::plotk which set the suffix of the x-axis array incorrectly, thus making it impossible to plot anything except w=1 k-weighting * reorganized the fat part of the main window to be five separate canvases rather than 1 big canvas. tidied up the widgets somewhat, also eliminated the horizontal blue lines. * fixed a buglet in the subroutine that validates numbers in entry boxes that made it tricky to enter a negative number * added several new hints * disable red buttons when they cannot be plotted for a particular group, e.g. disable red E button for a merged-in-k group * added a crude automated alignment algorithm which is accessed by a button labeled "auto align" in the alignment dialog or by activating alignment in the the data preprocessing options. it varies a shift to align the derivative spectra. 2002.05.09 * wrote a pod and activated the document item in the Help menu * included files from Tk::Pod 0.99.06 in the distro http://search.cpan.org/search?module=Tk::Pod * modified column selection dialog so that text box expands in y when the preprocessing button is pushed. * added a Diff menu for difference spectra in all 5 spaces. made a dialog for plotting difference spectra and creating difference groups * added jounals to ga.prj and clamp.prj in the examples. This makes them more tutorial-like * fixed space allocation in the skinny window so that the groups list expands vertically to fill all the vertical space and the echo area expands horizontally to fill all horizontal space 2002.04.07 * plot chi(E) + related functionality 2002.03.27 * properties canvas now has selectcolor the same as the background color * fixed a bug in the point chooser for deglitching wherein it was not plotting the correct data, but the incorrect marker * give focus to entry box when renaming dialog pops up * made it so the z-popup does not repeatedly pop up when clicking pc or CL on and off. an odd but not too serious problem remains with a CLnorm-ed plot being displayed twice. * added a multi-element detector scan to the examples 2002.03.12 * zoom and cursor use the "show" argument so that cursor positions are written in the ifeffit buffer. but care is taken to suppress cursor and zoom from macro recording. 2002.03.11 * added some commentary to the tops and bottoms of the files in the part/ directory * lc arguments to pc_edge to avoid a bug in ifeffit 1.0069. I'll probably just leave it that way * fixed a bug in z_popup which may incorrectly set update_bkg to 0 when PC is enabled 2002.03.08 * fixed a k-weighting bug in plotting merge+stddev * add widgets for spline clamps * activate phase correction widgets * use z_popup when pc selected, modified z_popup to work with pc or cl * bug in copy groups setting update_bkg flag 2002.02.13 * bug hunt: fixed bug aligning by derivative on CLnorm-ed data. * bug hunt: fixed bug that prevented writing normalized background column to norm(E) output file * bug hunt: it was possible for the properties window to not be tall enough. that should be fixed * quote file name in all calls to read_data, this is needed for paths/filenames with spaces in them. 2002.02.07 * moved purple radio buttons to right of red check buttons in plot options section * fixed a bug in pmarker macro that would make plots ignore the emin and emax values * do not reset emin and emax when reading in a new data file * allow aligning raw mu(E) as well as norm and deriv * groups menu in deglitch dialog * fixed a bug involving unspecified columns * in the column selection dialog, changed the mu string from a label to an entry and added scrollbar * enabled markers and deglitching for Windows, tested, it works! * added some more intelligence to the column selection dialog for situations where the user neglects to completely specify the columns * added a groups menu to the deglitch palette, * fixed a bug in the save-on-exit query * modified Makefile.PL to facilitate building athena on Windows 2002.02.01 * rearranged the window, made the fat part smaller, put the plot buttons in the skinny part, removed bkg_win, bkg_dk from the main window * changed some of the default bkg and fft values. 2002.01.28 * fixed a bug in Makefile.PL wherein the building of athena.pl was incomplete due to a buffering problem (forgot to close A). * explicitly specify the group name in do_bkg_cl to avoid a bug triggered by project files (possibly in other situations, too) 2002.01.25 * changed default for bkg_kw to 1 * for xmu.dat files, set bkg_e0 to the value in the header and preselect the mu column in the file selection dialog. also removed the yes/no dialog for xmu.dat files * mouse-over text only changes color (not size) and changes background color. the latter is done by drawing a rectangle at the bounding box of the text then raising the text above the rectangle * reorganized layout to accomodate phase correction checkbutton * added widgets for phase corrections, added a hook to do_fft method for pc array text, waiting for pc database to be implemented * Borrowed some code from Mastering Perl/Tk to enable Mouse Wheel under linux and Windows wherever appropriate (except for the data groups canvas, which did not work for some reason). To make this worthwhile, I force focus on scrolled text areas in NoteBooks when their tabs are raised * Fixed a layout problem in the ifeffit buffer palette * fixed problem with command completion in the ifeffit command line whereby the tab would move focus. now the command line works as I expect (see 2001.12.08) * Use ROText and TextUndo in the palettes as appropriate. Also use ROText in column selection dialog and in the help card in the plot features section * Added a new record type: detector. This is kind of like an xmu record, but is flagged to never have analysis steps done. It is intended for plotting detector columns. Added functionality to the column selection widget for reading in data as detectopr data * Added a function for making groups out of the numerator and denominator of an xmu record. If the parent is aligned, the e0 shift is also assigned to the detector groups * reorganized distro -- broke main program into smaller files and assembling at "perl Makefile.PL" * suppress align palette with an Echo if there are less than 2 xmu groups 2002.01.21 * disable all widgets until data is loaded. this avoids a spewy pile of scary-seeming but irrelevant error messages * fixed a bug whereby resetting e0 would not set update_bkg to 1 * the column selection dialog now displays the data file. That way the user has more of a hint for selecting columns. this idea was lifted from Matt's gifeffit * added a couple of example data files to the distro for testing pre-edge glitches and backwards data 2002.01.20 * set update_bkg for a group after doing alignment replot * fix several bugs related to renaming merged records * option to save only marked groups in a project file * write bkg as third column in .xmu or .nor output files, drop separate .bkg output file * save standard deviation arrays in project files, restore from projects * allow algorithmic deglitching in pre-edge as well as post-edge * added pluck buttons to the algorithm part of the deglitching palette and replot when plucking a deglitching variable * fixed a bug in editing title strings in the titles palette 2002.01.17 * Undid all the changes related to the post-Xmas rpm building * Added a save bkg option * Fix a bug in save_chi regarding the check as to whether the record is a merge * Add some intelligence for detecting an xmu.dat file * Use Matt's pmarker macro for plotting markers in E-space and in deglitching. Add some other macro related functionality. * Fixed a bug computing standard deviation in a merge. stddev is now written when data is saved in merge space. * Make a useful set of title strings for a merge * For merge in e, n, or k, plot merge, merge+sdv, merge-sdv. * Put an menu item in Plot menu for replotting merge+stddev * Turn markers on in MS. (untested) 2001.12.26 * 'Tis the day after Christmas and all through the lab, not a creature is stirring ... except me and I am trying to get an ifeffit rpm built. I have made small modifications to athena.pl and Makefile.PL so that the rpm can install perl stuff to /usr/local/share/ifeffit/perl and all will work as expected. 2001.12.13 * The mouse-3 pop-up for setting parameter values only pops up when 2 or more groups have been read in. * Added the value of the edge step to the display in the fat panel. This required some reorganization of widgets. 2001.12.08 * Plot multiplier works for derivative of mu(E) in single and marked plots and in alignment * Files with names which would make group names disallowed in Ifeffit are altered, usually by substituting the offending character(s) with underscore(s). Also make sure that group names never exceed 32 characters and are always lower case. * C-q and C-d are the equivalent of pressing the done button in all pallettes that have one. * Tab completion works in the ifeffit command line, but focus gets lost. * Put a 2 second time delay on displaying the hint so that the Ifeffit copyright statement can be read. * Markers now plotted using the groups e0 shift. 2001.12.04 * Remove 'deglitch one point' option from menu, now only on palette * Change deglitching palette to display point before performing deglitch * Improved the metric for determining which point was selected with the mouse * Remove Default Parameters from skinny window and Group menu * Add a journal which gets saved with the project * Mouse-3 popup menu on all parameter labels for fine-grained control over setting parameter values between groups * Parameter labels respond to a mouse-over event by changing color * Improved memory for column selection between file read events -- now if a subsequent file has the same column headers, the previous column selection will be the default * Added a hint function bound to C-h and in the Help menu. Also display a hint upon startup * Alignment no longer depends on marked groups -- the palette can be used to align many groups be selecting them from menus * Added +/-0.5 buttons to the alignment palette * Added an About Ifeffit item to the Help menu * Fixed a few presentation problems in the column selection dialog 2001.11.26 * Do not remove e0 shift before saving a record or project and retain value of e0 shift when reading in a record/project. This breaks some old project files! 2001.10.26 * Call set_properties on $current one last time in read_file after reading in all files. This verifies that parameters set during preprocessing are displayed properly. * Fixed a bug in canceling a multi-file read by aborting construct_xmu unless the group, energy string, and numerator and denominator strings are all defined. * Mention UNINST=1 in the unix installation instructions so that Tk's FBox.pm gets replaced by my modified one. 2001.10.24 * Control-q bound to withdraw in palette Toplevel * changed order to truncate and deglitch in preprocessing palette and subroutine * Fixed interpolation method to avoid extrapolation problems 2001.10.23 * real fix for yesterday's problem. Now a running tally is maintained for both mean and standard deviation. Std. dev. is not calculated correctly, however. * added preprocessing options in the columns palette. Now, if a standard is chosen, a set of input data files can be deglitched, truncated, interpolated, aligned and have parameters set as each is read in. Alignment does not yet work. * Using a fixed width font in the variious palettes found under the Edit menu. Added fixed to the [fonts] options in the rc file. * added is_merge to the Ifeffit::Groups object so that std. dev. will be written out with a merge 2001.10.22 * temporary fix to a problem in which the standard deviation string exceeded the max string length in ifeffit 2001.10.17 * is_nor flag to mark a normalized record. this sets edge_step to 1 in spline and bkg_cl * in columns palette, a file can be specified as already normalized * in ifeffit, a dash in a file/group name is auto-converted to an underscore. observe this behavior in read_raw, fixing an interaction buglet in files with names containing dashes * save plot options in the project file, but they only get restored after all the data is read in 2001.10.10 * Drop use of sortcmd as in my modified use of FBox. Since it gets installed into the sitelib as root, the old FBox gets found by perl first, leading to problems with -sortcmd. Drat. 2001.10.09 * Changed almost all file selection to use getOpenFile, but left a menu option for opening many files which uses FileSelect. This interface inconsistency was necessary. FileSelect has a critical bug when creating a new file and getOpenFile has a better interface. However, getOpenFile does not have extended selection -- an amazingly useful feature. Hence the interface inconsistency. * Made sure that the current_directory variable is set properly with every file selection event. 2001.10.01 * Use "defined" rather than "exists" to check for hash and array values (related to an odd bug report regarding a machine running Lynx) 2001.09.24 * Fixed a deadly bug in reading multiple files wherein the denominator of the first data file was used for *all* subsequent files in the selection * Fixed a display bug for chi(k) records * Question upon quitting about whether to save project is sensitive to whether it needs saving (i.e. if nothing has changed since the last save, it does not query) 2001.09.05 * Handle mu(E) data in eV or in keV * Guess central atom for CLnorm based on bkg_e0 * Gave scrollbars the correct background color 2001.08.20 * Overplot chi(k) and Re[chi(q)] for a group. This is called a "kq plot". 2001.08.15 * Wrote a stab at a Windows installer, added win/ directory 2001.08.12 (getting close to an actual beta release...) * Deal well with titles. Titles can be added and deleted from the titles palette. These alterations will be remembered the next time the group is current and will be saved correctly in records, projects, and write_data output files. (This included patching an obscure bug in Ifeffit.pm.) * Correctly flag Default Parameters as unplottable in R and q spaces. * Data editing palette now works on chi data (i.e. data for which is_chi=1) * Separate config files, athenarc and athena.ini for Unix and Win * Colors and fonts fully configurable from athenarc/athena.ini * Rewrote marker-plotting code for E-space 2001.08.10 * Got my PerlApp license today. Yay! Time to conquer Windows. * FileDialog was crashing athena on windows. Use FileSelect exclusively with -create=>1 and -initialfile=>'something' * Fixed a bug in canceling a save project. * Change checkbutton in front of Default Parameters to a frame. This will look better on Windows. 2001.08.03 * Added a global %colors hash * Allow selection of different file types with an attempt to do the "right" thing for each file in the list * Use $column_label to flag non-data files and pop-up an error dialog when on is detected. * One plot_scale parameter rather than one for each space, made it work in k, R, q, and deriv * Made reading a record/project considerably safer, lines are parsed before sending lvalue evals to a Safe compartment. * Save chi(R) and chi(q) as, x, re, im, mag, pha (before I had cols 2/3 switched with 4/5 -- duh!) * Fixed an obscure plotting bug in E-space for spectra of different edges * Fixed a bug whereby only xmu groups could be copied * Removed "Erase group" from Groups menu -- doesn't seem sufficiently useful * Apply wrap in command strings in a more legible fashion. * Queries about saving project upon exit (but this is configurable, whew!). * Made Ifeffit::Tools. Ifeffit::Groups now inherits from it. 2001.07.26 * Many changes associated with getting it working on Windows * Use Arial fonts throughout. These look nice on both linux and Windows * Use lighter shade of red and purple for check and radiobuttons if $^O is MSWin32 or cygwin. Lighter is easier to read on Windows. * Added a "print to STDOUT" option to the Ifeffit::Group::dispose method as a debugging aid * Disabled E-space markers with a logical flag since they are causing problems on Windows (zero length arrays? repeated elements?) * Set defaults for stuff read from athenarc file * Move pluck.xbm into the code rather than using an external file. * Explicitly state all widget modules used for the sake of PerlApp. * Wrote a primitive .bat wrapper for setting ENV variables and running on windows 2001.07.03 * Some cosmetic changes * Added standard for background removal * Recognize when a chi.dat file is read * Added plotting button bar * Removed Replot button and plot commands from the Plot and Mark menus (but left them in the M-3 menus) * Added a help card in the plotting options panel * Changed marked checkbuttons in plotting options panel to radiobuttons * Added a done echo in zoom command 2001.06.25 * Saving pre-edge slope at full precision (fixes a problem plotting the pre-edge line in some situations) * Y-axis label for mu(E) plots now reads xmu, rather than just mu * When data is merged, the newly creaated group is marked and a marked plot in the merge space is made. * Merging can be done for mu(E) or norm(E). e0 and spline parameters are now properly set for merged data. 2001.06.22 * Fix height of fat panel to be the same as the skinny panel * Deglitch tolerance lines now are drawn with "style=lines" explicitly * Added variable $last_plot_params to enable "Replot" button and added a Replot button to the right side of the echo bar * Add alignment e0 shift to value of e0 and add the e0shift to the energy array before saving an xmu record * Save and read a project file (WARNING: project files are currently a system security risk!) * Save and read a chi(k) record * Save mu(E) or norm(E) as a normal data file * Checkbutton now gets reconfigured properly when renaming a group * Click for help on widget labels in the fat panel * Editing data as text works, albeit with some shortcomings * Titles are saved to and read from records (however, title editing is not yet supported) * Fixed a bug in keeping track of line numbers of raw data files in the Group list and a related bug in renaming groups 2001.06.19 * Some cosmetic appearence changes * Plot ranges work in marked plots (which I forgot to do yesterday) * Deglitching, alignment, file reading palettes all do grabs * Fixed a bug in renaming groups that are not mu(E) data 2001.06.18 * Read raw data and construct mu(E) from the columns using a column selection palette. Also read xmu data using this palette. * Plot mu(E) and mu0(E) automatically upon reading in the data. For multi-file selection, read the first data file in the input list. * Deglitching tolerance works now. On the deglitching palette, specify an energy range and a margin. All data points ouside that margin will be removed from the data. * Read in chi(k) data using the column selection palette. * Use ?min and ?max values from the Plot Options box 2001.06.13 * Use Tk::FileSelect configured to allow extended selection * Move macro recording palette into the notebook palette * Simplify plot and marked menus and... * Made a notebook in the bottom part of the skinny window * Dealt with normalization problems by doing a pre_edge before the spline -- submit a bug report * Split the Edit menu into two menus: Edit and Group * Added entry boxes for specifying plot ranges * Kooky scheme for specifying types of plots for group and marked * Crude stab at saving a project -- just a bunch of automatically made records. This needs more structure. * Function for deglitching a point * Beginnings of deglitching palette which uses tolerance lines above and below post(E) * Merging works in all four spaces Start keeping change log after 2001.06.06 �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/head.pl���������������������������������������������������������������0000644�0001750�0001750�00000224036�11332363065�016560� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2010 Bruce Ravel ## BEGIN { ## ## make sure the pgplot environment is sane... ## ## these defaults assume that the pgplot rpm was installed ## $ENV{PGPLOT_DIR} ||= '/usr/local/share/pgplot'; ## $ENV{PGPLOT_DEV} ||= '/XSERVE'; use Tk; die "Athena requires Tk version 800.022 or later\n" if ($Tk::VERSION < 800.022); #require Ifeffit; #die "Athena requires Ifeffit.pm version 1.2 or later\n" if ($Ifeffit::VERSION < 1.2); #import Ifeffit qw/ifeffit get_array put_array/; use Ifeffit qw(ifeffit get_array put_array); ifeffit("\&screen_echo = 0\n"); }; use strict; use warnings; #use diagnostics; #use Config; ## need to explicitly state all Tk modules used for the sake of PAR use Tk::widgets qw(Wm FileSelect FBox Frame NoteBook FileDialog Checkbutton Menu Menu/Item Menubutton Canvas Radiobutton Text Balloon Optionmenu Bitmap Dialog ROText TextUndo Pane Entry Label FireButton NumEntryPlain NumEntry LabFrame Pod Pod/Text Pod/Search Pod/Tree More DirTree Splashscreen Photo waitVariableX ColorEditor KeyEntry RetEntry BrowseEntry HList DialogBox); ### wtf?!?! PerlApp needs these lines: use Tk::Pod; use Tk::TextUndo; use Tk::FileDialog; use Archive::Zip qw( :ERROR_CODES :CONSTANTS ); use Chemistry::Elements qw(get_Z get_symbol); use Chemistry::Formula qw(parse_formula); use Config::IniFiles; use Compress::Zlib; use Cwd; use Data::Dumper; use File::Basename; use File::Copy; use File::Path; use File::Spec; use Ifeffit::Files; use Ifeffit::Group; use Ifeffit::Tools; use Math::Combinatorics; use Safe; use Spreadsheet::WriteExcel; use Text::Glob qw(glob_to_regex); use Text::Wrap; use Tie::IxHash; use Time::Stopwatch; use Xray::FluorescenceEXAFS; use constant PI => 3.14159265358979323844; use constant HBARC => 1973.27053324; use constant EPSI => 0.00001; use constant ETOK => 0.262468292; $Data::Dumper::Indent = 0; my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); my $is_darwin = (lc($^O) eq 'darwin'); my $always_false = 0; my $absorption_exists = (eval "require Xray::Absorption"); ($absorption_exists) and eval "require Ifeffit::Elements"; my $lwp_exists = (eval "require LWP::Simple;"); import LWP::Simple if $lwp_exists; ## use Text::Abbrev; ## my $abbrev_table; ## &make_abbrev_table; my %groups = (); # linked hashes connecting groups, my %menus = (); # parameters, and widgets my %marked = (); my %header = (); my %grab = (); my %plotcard = (); my $list; my $plotsel; my $last_plot = ""; my $last_plot_params; my @indicator; my %pointfinder; my %old_cols; my @echo_history = (); ## history buffers for use with get_string my @regex_history = (); # mark_regex buffer my @rename_history = (); # rename group buffer my $colsel_geometry = ""; $| = 1; my @done = (" ... done!", 1); my $current = 0; my $current_group; my $current_file = ""; my $current_data_dir = Cwd::cwd || $ENV{IFEFFIT_DIR} || $ENV{HOME}; my $project_name = ""; my $VERSION = "0.8.061"; my $mouse_over_cursor = 'mouse'; ## need to know if the version of ifeffit is current enough to have the ## sort argument to read_data my $ifeffit_version = (split(" ", Ifeffit::get_string("\$&build")))[0]; my $echo_pause = 150; # time in miliseconds to pause before echoing my %key_data; &set_key_data; my $prior_string = ""; my $prior_args = {old => "", numerator => "", denominator => "", do_ln => "", invert => "", space => "", evkev => "", is_xmudat => "", sort => "", multi => "", ref => "", sorted => "" }; my $vstr = Ifeffit::Tools->vstr; my $sort_available = ($vstr > 1.0066); if ($vstr < 1.0076) { my $top = MainWindow->new(); $top -> withdraw(); my $message = "This version of Athena requires Ifeffit 1.0076 or later. You can get the latest Ifeffit from http://cars.uchicago.edu/ifeffit. If you have recently upgraded Ifeffit, you should also rebuild Athena and Artemis. "; my $dialog = $top -> Dialog(-bitmap => 'error', -text => $message, -title => 'Athena: Exiting...', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); exit; }; unless ($VERSION eq $Ifeffit::Group::VERSION) { my $top = MainWindow->new(); $top -> withdraw(); my $grouppm = $INC{'Ifeffit/Group.pm'}; my $message = "Athena appears to be installed incorrectly. The main program and the Ifeffit/Group.pm module have different version numbers. main program: $0 Group.pm: $grouppm "; my $dialog = $top -> Dialog(-bitmap => 'error', -text => $message, -title => 'Athena: Exiting...', -buttons => [qw/OK/], -default_button => 'OK'); my $response = $dialog->Show(); exit; }; my $About = "Athena $VERSION © 2001-2009 Bruce Ravel <bravel\@bnl.gov> NO warranty, see license for details"; ## global variables for setup and accessing Ifeffit::Group methods my $line_count = -2; # set this to -1 if "Default Parameters" is included my $group_count = 0; my $setup = Ifeffit::Group -> new(line=>$line_count, file=>""); my $dmode = 5; ## ==== DEBUG ===== ## $dmode += 16; ## $dmode += 32; ## ==== DEBUG ===== my $use_default = 0; ## Turn this on to see the demonstration of adding a new analysis mode ## to Athena. This will put an entry in the Analysis menu labeled ## "Foobaricate" my $demo_page = 0; ## a couple of global variables to facilitate changing between ## different data analysis views. these are set when a view is ## displayed and unset when the normal view returns my $fat_showing = 'normal'; # the currently displayed view my $which_showing; my $hash_pointer; # a pointer to an array of parameters # needed to make the plot specific to # the current view ## global variables for keeping track of current state my $reading_project = 0; my $project_saved = 1; my %preprocess = (standard=>'None', standard_lab=>'None', ok => 0, deg_do => 0, trun_do => 0, trun_beforeafter => 'after', int_do => 0, al_do => 0, par_do=>0, mark_do=>0); my %lcf_data = (); my %mee_energies = (); ## the maximum amount of heap space in Ifeffit as we begin our work. ## This will be used in the memory check each time a group is read in. my $max_heap = Ifeffit::get_scalar("\&heap_free") || -1; use vars qw/@ifeffit_buffer @macro_buffer/; @ifeffit_buffer = (); @macro_buffer = (); $groups{"Default Parameters"} = Ifeffit::Group -> new(line=>$line_count, file=>"", group=>"Default Parameters"); ## set up main window and post splashscreen my $top = MainWindow->new(-class=>'horae'); $top -> withdraw; $top -> optionAdd('*font', 'Helvetica 14 bold'); $top -> optionAdd('*font', 'Helvetica 10 bold'); my $splash_background = 'cornsilk3'; my $splash = $top->Splashscreen(-background => $splash_background); my $splash_image = $top -> Photo(-file => $groups{"Default Parameters"} -> find('athena', 'logo')); $splash -> Label(-image=>$splash_image, -background => $splash_background) -> pack(qw/-fill both -expand 1 -padx 0 -pady 0 -side left/); my $splash_frame = $splash -> Frame(-background => $splash_background,) -> pack(qw/-fill both -expand 1 -padx 0 -pady 0 -side right/); $splash_frame -> Label(-text => "Athena\nversion $VERSION", -background => $splash_background, -width => 20, -font => 'Helvetica 14 bold',) -> pack(qw/-fill both -expand 1/); my $splash_status = $splash_frame -> Label(-text => q{}, -background => $splash_background, -font => 'Helvetica 10 bold', -justify => 'left', -borderwidth=> 2, -relief => 'ridge') -> pack(-anchor=>'w', -fill=>'x'); $splash -> Splash; $top -> update; ## --------------------------------------------------------------------- ## establish .horae space &Ifeffit::Tools::initialize_horae_space; ## --------------------------------------------------------------------- ## add document location to the Pod path my $poddir = $groups{"Default Parameters"} -> find('athena', 'augpod'); Tk::Pod->Dir($poddir); ## --------------------------------------------------------------------- ## read configuration files: splash_message("Importing configuration files"); &convert_config_files; my (%plot_features, @op_text); my $dummy_rcfile = $groups{"Default Parameters"} -> find('athena', 'rc_dummy'); open I, ">".$dummy_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; my $system_rcfile = $groups{"Default Parameters"} -> find('athena', 'rc_sys'); my $personal_rcfile = $groups{"Default Parameters"} -> find('athena', 'rc_personal'); my $personal_version = $groups{"Default Parameters"} -> find('athena', 'version_marker'); ## config values hardwired in the code my %default_config; tie %default_config, 'Config::IniFiles', (); &default_rc(\%default_config); # set defaults my $default_config_ref = tied %default_config; $default_config_ref -> SetFileName($dummy_rcfile); ## system-wide rc file (but check to see that it exists... my %system_config; tie %system_config, 'Config::IniFiles', (-file=>$system_rcfile, -import=>$default_config_ref) if -e $system_rcfile;; ## if the user does not have a personal rc file, create one if ((! -e $personal_rcfile) or (-z $personal_rcfile)) { open I, ">".$personal_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; } ## if the user does not have a personal rc file, create one if (! -e $personal_version) { open V, ">".$personal_version; print V ""; close V; open I, ">".$personal_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; }; my %config; if (-e $system_rcfile) { # import system-wide file if it exists my $system_config_ref = tied %system_config; $system_config_ref -> WriteConfig($dummy_rcfile); tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$system_config_ref ); unless (tied %config) { # crude hack to deal with improper rcfile open I, ">".$personal_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$system_config_ref ); }; } else { # else import the default tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$default_config_ref); unless (tied %config) { open I, ">".$personal_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$default_config_ref ); }; }; delete $config{general}{dummy_parameter}; my $config_ref = tied %config; ## I have trouble keeping config files up to date when I build the ## windows versions. the dark red and dark purple are really ## illegible on windows! if ($is_windows) { ($config{colors}{single} eq 'red4') and ($config{colors}{single} = 'red2'); ($config{colors}{marked} eq 'darkviolet') and ($config{colors}{marked} = 'mediumorchid'); }; $config_ref -> WriteConfig($personal_rcfile); unlink $dummy_rcfile; foreach my $fonttype (keys %{ $config{fonts} }) { $top -> optionAdd('*font', $config{fonts}{$fonttype}); }; $top -> optionAdd('*font', $config{fonts}{med}); $config{list}{real_x1} = $config{list}{x1} || 0.8; $config{list}{real_x2} = $config{list}{x2} || 0.85; $config{list}{real_y} = $config{list}{y} || 0.86; if ($config{general}{listside} eq 'right') { $config{general}{fatside}='left'; } else { $config{general}{fatside}='right'; }; ## a bit of backwards compatibility for 0.8.010 (this can no longer be 'd') if (lc($config{plot}{e_marked}) !~ /[en]/) {$config{plot}{e_marked} = 'n'}; ## a bit of backwards compatibility for 0.8.050 (half changed to fraction) if (lc($config{bkg}{e0}) eq "half") {$config{bkg}{e0} = 'fraction'}; my %rebin = (do_rebin => 0, emin => $config{rebin}{emin}, emax => $config{rebin}{emax}, pre => $config{rebin}{pre}, xanes => $config{rebin}{xanes}, exafs => $config{rebin}{exafs}, abs => ""); $config{general}{quit_query} ||= 'No'; map { $plot_features{$_} = $config{plot}{$_} } (keys %{$config{plot}}); $plot_features{suppress_markers} = 0; $plot_features{linestyle} = "lines"; $Ifeffit::Group::rmax_out = $config{fft}{rmax_out}; foreach (qw(slight weak medium strong rigid)) { $groups{"Default Parameters"} -> set_clamp(ucfirst($_), $config{clamp}{$_}); }; splash_message("Importing recent files list"); ## --------------------------------------------------------------------- ## open and read most recently used (MRU) file my $mrufile = $groups{"Default Parameters"} -> find('athena', 'mru'); # touch an empty file if needed unless (-e $mrufile) {open M, ">".$mrufile; print M "[mru]\n"; close M}; my %mru; tie %mru, 'Config::IniFiles', ( -file => $mrufile ); foreach my $i (1 .. $config{general}{mru_limit}) { exists $mru{mru}{$i} or ($mru{mru}{$i} = ""); }; $current_data_dir = $mru{config}{last_working_directory} if ($config{general}{remember_cwd}); splash_message("Importing plot styles"); ## --------------------------------------------------------------------- ## plot_styles unless (-e $groups{"Default Parameters"} -> find('athena', 'plotstyles')) { open P, ">".$groups{"Default Parameters"} -> find('athena', 'plotstyles') or die "could not open plst file"; print P <<EOH [default] emin=-200 emax=800 e_mu=m e_mu0= e_norm= e_pre=p e_post=t e_der= e_marked=n kmin=0 kmax=15 k_marked=1 k_w=2 k_win=0 rmin=0 rmax=6 r_mag=m r_env=0 r_re=0 r_im=0 r_pha=0 r_win=0 r_marked=rr qmin=0 qmax=15 q_mag=0 q_env=0 q_re=r q_im=0 q_win=0 q_marked=qr EOH ; ## foreach my $k (keys %plot_features) { ## next unless ($k =~ /^[ekqr](_|ma|mi)/); ## print P "$k = $plot_features{$k}\n"; ## }; close P }; my %plot_styles; tie %plot_styles, 'Config::IniFiles', (-file=>$groups{"Default Parameters"} -> find('athena', 'plotstyles')); ## --------------------------------------------------------------------- ## establish web download directory my $webdir = $groups{"Default Parameters"} -> find('other', 'downloads'); my @web_buffer = (); splash_message("Initializing stash directory"); ## --------------------------------------------------------------------- ## establish stash directory &stash_directory; my $stash_dir = $groups{"Default Parameters"} -> find('other', 'stash'); my $trapfile = File::Spec->catfile($stash_dir, "ATHENA.TRAP"); my %click_help = ('File:' => "The file name from which these data were read", 'Name:' => "The name used internally in Ifeffit for this group", 'E0:' => "The edge energy of this scan (absolute energy). This is typically about half-way up the edge.", 'E shift:' => "The energy alignment shift, which is applied to the data before any other processing chores begin", 'Edge step:' => "The height of the edge step, normally found by the background removal but may be set by hand and fixed", 'Rbkg:' => "The R-space cutoff between the background and the data. Half the first peak distance is a good first stab.", 'k-weight:' => "The k-weight used in the background removal. 1, 2, and 3 are typical values.", 'arbitrary k-weight:' => "The k-weight used to plot in k, R, or q when the \"kw\" plot button is checked.", 'dk:' => "The window sill width used in background removal or FT. 1 to 3 inv. Ang is a typical value.", 'window type:' => "The functional form of the Fourier transform window", 'Pre-edge range:' => "The range in energy of the pre-edge line regression (relative units) (typically about -200 to -30 eV)", 'Normalization range:' => "The range of the post-edge normalization (relative units) (typically 100 eV to near the end of the data)", 'Normalization order:' => "The order of the polynomial regressed to normalize and flatten the data (1=constant, 2=line, 3=quadratic)", 'Spline range:' => "The range in over which the background spline is fit (typically about 1 inv. Ang. to the end of the data)", 'k:' => "The background spline range in inverse Angstroms. 0 or 1 until the end of the data is typical.", 'E:' => "The background spline range in relative energy. 0 or a few volts above the edge to the end of the data is typical.", 'k-range:' => "The range of the forward Fourier transform in inverse Angstroms. This should cover the reliable data range.", 'dr:' => "The width of the window sill used in the backwards FT. A half to one Angstrom is a typical value.", 'R-range:' => "The range of the backward Fourier transform in Angstroms. This should cover the peaks to back transform.", 'Standard:' => "The group to use as a background removal standard (this is usually None or a chi.dat file from Feff)", 'plot multiplier:' => "The data in this group will be multiplied by this amount in most plots", 'y-axis offset:' => "The amount of vertical displacement when plotting this group", 'Background:' => "Choose AUTOBK or Cromer-Liberman for normalizing the data and isolating chi(k)", 'Z:' => "The atomic symbol of the central atom, needed for CL normalization and phase correction", 'Edge:', => "The absorption edge of the data, needed for phase corrected Fourier transforms", 'Phase correction:' => "Subtract the central atom phase shift from the data before Fourier transforming", 'Spline clamps:' => "Restrain the ends of the background spline by clamping to the data", 'low:' => "Apply a clamp to the low end of the background spline (None is the default)", 'high:' => "Apply a clamp to the high end of the background spline (Strong is a good default)", 'Importance:' => "The weight of this group relative to other groups included in a merge", #'Nclamp:' => "The number of points to include in the clamping restraint", ); ## command completion in the ifeffit buffer use Text::Abbrev; my %abbrevs = abbrev qw(chi_noise color comment cursor def echo erase exit feffit ff2chi fftf fftr findee guess history load macro minimize newplot path pause plot pre_edge print quit read_data rename reset restore save set show spline sync write_data zoom @all @arrays @commands @group @macros @path @scalars @strings @variables ); splash_message("Importing hints file"); my $hint_file = $groups{"Default Parameters"} -> find('athena', 'hints'); my @hints = (); my $hint_n; if (-e $hint_file) { open HINT, $hint_file or die "could not open hint file $hint_file for reading\n"; while (<HINT>) { next if (/^\s*($|\#)/); chomp; push @hints, $_; }; srand; $hint_n = int(rand $#hints); close HINT; }; ## import multi-electron data my $system_mee = $groups{"Default Parameters"} -> find('athena', 'system_mee'); my $mee_file = $groups{"Default Parameters"} -> find('athena', 'mee'); copy($system_mee, $mee_file) if (not -e $mee_file); my %system; tie %system, 'Config::IniFiles', (-file=>$system_mee); my $system_ref = tied %system; tie %mee_energies, 'Config::IniFiles', (-file=>$mee_file, -import=>$system_ref); ## --------------------------------------------------------------------- # splash_message("Creating key bindings"); #$top -> configure(-font => $config{fonts}{small}); $top -> setPalette(-font => $config{fonts}{small}, foreground => $config{colors}{foreground}, background => $config{colors}{background}, activeBackground => $config{colors}{activebackground}, disabledForeground => $config{colors}{disabledforeground}, disabledBackground => $config{colors}{background}, highlightColor => $config{colors}{highlightcolor}, -highlightthickness => 4); $top -> protocol(WM_DELETE_WINDOW => \&quit_athena); ##my $detached_plot = $top -> Toplevel(-title=>'Athena: detached plot buttons', -class=>'horae'); ##$detached_plot -> withdraw; my $replace; my $b_frame; # frame to hold plotting buttons $top -> title('Athena'); $top -> iconname('Athena'); #my $iconbitmap = $groups{"Default Parameters"} -> find('athena', 'xpm'); #$top -> iconbitmap('@'.$iconbitmap); my $iconimage = $top -> Photo(-file => $groups{"Default Parameters"} -> find('athena', 'xpm')); $top -> iconimage($iconimage); $top -> bind('<Control-a>' => sub{mark('all')}); $top -> bind('<Control-b>' => \&about_group); $top -> bind('<Control-B>' => sub{about_marked_groups(\%marked)}); $top -> bind('<Control-f>' => sub{freeze('this')}); $top -> bind('<Control-F>' => sub{freeze('all')}); $top -> bind('<Control-h>' => \&show_hint); $top -> bind('<Control-i>' => sub{mark('toggle')}); $top -> bind('<Control-j>' => \¤t_down); $top -> bind('<Control-k>' => \¤t_up); $top -> bind('<Control-l>' => \&get_new_name); $top -> bind('<Control-m>' => sub{pod_display("index.pod")}); $top -> bind('<Control-M>' => sub{freeze('marked')}); #$top -> bind('<Control-n>' => sub{mark('none')}); $top -> bind('<Control-o>' => sub{&read_file(0)}); $top -> bind('<Control-p>' => sub{ if ($is_windows) { Error("Print from the plotting window instead!"); } else { &replot('print'); }; }); $top -> bind('<Control-q>' => \&quit_athena); $top -> bind('<Control-r>' => sub{mark_regex(1)}); $top -> bind('<Control-R>' => sub{freeze('regex')}); $top -> bind('<Control-s>' => sub{&save_project("all quick")}); $top -> bind('<Control-t>' => sub{mark('this')}); $top -> bind('<Control-T>' => \&tie_untie_e0); $top -> bind('<Control-u>' => sub{mark('none')}); $top -> bind('<Control-U>' => sub{freeze('none')}); $top -> bind('<Control-w>' => \&close_project); $top -> bind('<Control-y>' => \©_group); $top -> bind('<Control-0>' => \&clear_project_name); $top -> bind('<Meta-k>' => \&group_up); $top -> bind('<Meta-j>' => \&group_down); $top -> bind('<Alt-k>' => \&group_up); $top -> bind('<Alt-j>' => \&group_down); if ($Tk::VERSION < 804) { $top -> bind('<Meta-o>' => sub{&read_file(1)}); $top -> bind('<Alt-o>' => sub{&read_file(1)}); } else { $top -> bind('<Meta-o>' => sub{&read_file(0)}); $top -> bind('<Alt-o>' => sub{&read_file(0)}); }; $top -> bind('<Meta-d>' => \&Dumpit); $top -> bind('<Alt-d>' => \&Dumpit); $top -> bind('<Control-period>' => \&cursor); $top -> bind('<Control-slash>' => \&swap_panels); $top -> bind('<Control-minus>' => sub{&replot('replot')}); $top -> bind('<Control-equal>' => \&zoom); my $multikey = ""; $top -> bind('<Control-semicolon>' => \&keyboard_plot); $top -> bind('<Meta-semicolon>' => \&keyboard_plot_marked); $top -> bind('<Alt-semicolon>' => \&keyboard_plot_marked); ## user configured, user defined key sequences (yikes!) my $user_key = "<Control-" . $config{general}{user_key} . ">"; $top -> bind($user_key => [\&keys_dispatch, 'control']); $user_key = "<Meta-" . $config{general}{user_key} . ">"; $top -> bind($user_key => [\&keys_dispatch, 'meta']); $user_key = "<Alt-" . $config{general}{user_key} . ">"; $top -> bind($user_key => [\&keys_dispatch, 'meta']); ## save, so it can be unbound if changed $user_key = $config{general}{user_key}; ## What buttons look like: my @pluck_button = (-foreground => $config{colors}{highlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -disabledforeground => $config{colors}{disabledhighlightcolor}, -background => $config{colors}{background}, -activebackground => $config{colors}{activebackground}); my $pluck_bitmap = '#define pluck_width 9 #define pluck_height 9 static unsigned char pluck_bits[] = { 0x81, 0x01, 0xc3, 0x00, 0x66, 0x00, 0x3c, 0x00, 0x38, 0x00, 0x78, 0x00, 0xcc, 0x00, 0x86, 0x01, 0x03, 0x01}; '; my $pluck_X = $top -> Bitmap('pluck', -data=>$pluck_bitmap, -foreground=>$config{colors}{activehighlightcolor}); my @pluck=(-image=>$pluck_X); my @button_list = (-foreground => $config{colors}{button}, -activeforeground => $config{colors}{button}, #-font => $config{fonts}{small}, -background => $config{colors}{background}, -activebackground => $config{colors}{activebackground}); my @r_button_list = (-foreground => $config{colors}{background}, -activeforeground => $config{colors}{activebackground}, -background => $config{colors}{button}, -activebackground => $config{colors}{activebutton}, -disabledforeground => $config{colors}{disabledforeground}); my @m_button_list = (-foreground => $config{colors}{background}, -activeforeground => $config{colors}{activebackground}, -background => $config{colors}{mbutton}, -activebackground => $config{colors}{activembutton}); my @m2_button_list = (-foreground => $config{colors}{mbutton}, -activeforeground => $config{colors}{mbutton}, -background => $config{colors}{background}, -activebackground => $config{colors}{activebackground}); my @label_button = (-relief=>'flat', -borderwidth=>0,); my @browseentry_list = (-disabledforeground => $config{colors}{foreground}, -state => 'readonly'); @browseentry_list = () if $is_windows; splash_message("Creating menus"); ## ============================================================================ ## ============================================================================ ## menubar $top -> configure(-menu=> my $menubar = $top->Menu(-relief=>'ridge')); ## -------------------------------------------------------------------- ## The following 2 arrays will contain group and editing menus for ## use in the right-click menu and in various menubars. They are set ## as global variables in &set_menus. my (@edit_menuitems, @group_menuitems, @values_menuitems); set_menus(); ## -------------------------------------------------------------------- ## Set up the right-click menu my $group_menu = $top -> Menu(-tearoff=>0); $group_menu -> cascade(-label=>"Plot this group ...", -tearoff=>0, -menuitems=>[[ command => "in energy", -command => \&plot_current_e], [ command => "in k space", -command => \&plot_current_k], [ command => "in R space", -command => \&plot_current_r], [ command => "in q space", -command => \&plot_current_q, #, ]]); $group_menu -> cascade(-label=>"Plot marked groups ...", -tearoff=>0, -menuitems=>[[ command => 'in energy', -command => \&plot_marked_e], [ command => 'in k-space', -command => \&plot_marked_k], [ command => 'in R-space', -command => \&plot_marked_r], [ command => 'in q-space', -command => \&plot_marked_q, #, ], ]); $group_menu -> separator(-background=>$config{colors}{background}); my $right_group = $group_menu-> cascade(-label=>"Group actions", -tearoff=>0, @group_menuitems); my $right_values = $group_menu-> cascade(-label=>"Parameter values", -tearoff=>0, @values_menuitems); $top -> update; ## -------------------------------------------------------------------- ## Set up the various menubar menus my @menu_args = (-foreground => $config{colors}{foreground}, -background => $config{colors}{background}, -activeforeground => $config{colors}{activebutton},); # -font => ## File menu ## &read_file recognizes raw data, records, and/or projects my $file_menu = $menubar -> cascade(-label=>'~File', @menu_args, -menuitems=>[[ command =>($Tk::VERSION < 804) ? 'Open file' : 'Open file(s)', -accelerator=>'Ctrl-o', -command =>[\&read_file, 0]], (($Tk::VERSION < 804) ? ([ command =>'Open many files', -accelerator=>'Alt-o', -command =>[\&read_file, 1]],) : ()), [ cascade =>'Recent files', -tearoff=>0], #[ command =>'Open URL', # -command => \&fetch_url, # -state => 'disabled'], ##-state => ($lwp_exists) ? "normal" : 'disabled'], #['command'=>'Open SPEC file', -state=>'disabled'], "-", [ command => 'Save entire project', -accelerator=>'Ctrl-s', -command => [\&save_project, 'all quick']], [ command => 'Save entire project as ...', -command => [\&save_project, 'all']], [ command => 'Save marked groups as a project ...', -command => [\&save_project, 'marked']], "-", [ command => 'Save mu(E)', -command => [\&save_chi, 'e']], [ command => 'Save norm(E)', -command => [\&save_chi, 'n']], #[ command => 'Save deriv(E)', -command => [\&save_chi, 'd']], [ cascade => 'Save chi(k)', -tearoff => 0, -menuitems => [[ command => "chi(k)", -command => [\&save_chi, 'k']], [ command => "k*chi(k)", -command => [\&save_chi, 'k1']], [ command => "k^2*chi(k)", -command => [\&save_chi, 'k2']], [ command => "k^3*chi(k)", -command => [\&save_chi, 'k3']], [ command => "chi(e)", -command => [\&save_chi, 'ke']], ]], [ command => 'Save chi(R)', -command => [\&save_chi, 'R']], [ command => 'Save chi(q)', -command => [\&save_chi, 'q']], "-", [ cascade => 'Save marked groups to a file as', -tearoff => 0, -menuitems => [[ command => 'mu(E)', -command => [\&save_marked, 'e']], [ command => 'norm(E)', -command => [\&save_marked, 'n']], [ command => 'deriv mu(E)', -command => [\&save_marked, 'd']], [ command => 'deriv norm(E)', -command => [\&save_marked, 'nd']], "-", [ command => 'chi(k)', -command => [\&save_marked, 'k']], [ command => 'k*chi(k)', -command => [\&save_marked, 'k1']], [ command => 'k^2*chi(k)', -command => [\&save_marked, 'k2']], [ command => 'k^3*chi(k)', -command => [\&save_marked, 'k3']], "-", [ command => '|chi(R)|', -command => [\&save_marked, 'rm']], [ command => 'Re[chi(R)]', -command => [\&save_marked, 'rr']], [ command => 'Im[chi(R)]', -command => [\&save_marked, 'ri']], "-", [ command => '|chi(q)|', -command => [\&save_marked, 'qm']], [ command => 'Re[chi(q)]', -command => [\&save_marked, 'qr']], [ command => 'Im[chi(q)]', -command => [\&save_marked, 'qi']], ]], [ cascade => 'Save each marked group as', -tearoff => 0, -menuitems => [[ command => 'mu(E)', -command => [\&save_each, 'e']], [ command => 'norm(E)', -command => [\&save_each, 'n']], ##[ command => 'deriv mu(E)', ## -command => [\&save_each, 'd']], ##[ command => 'deriv norm(E)', ## -command => [\&save_each, 'nd']], "-", [ command => 'chi(k)', -command => [\&save_each, 'k']], [ command => 'k*chi(k)', -command => [\&save_each, 'k1']], [ command => 'k^2*chi(k)', -command => [\&save_each, 'k2']], [ command => 'k^3*chi(k)', -command => [\&save_each, 'k3']], [ command => 'chi(E)', -command => [\&save_each, 'ke']], "-", [ command => 'chi(R)', -command => [\&save_each, 'R']], [ command => 'chi(q)', -command => [\&save_each, 'q']], ]], "-", [ command => "Clear project name", -accelerator=>'Ctrl-zero', -command => \&clear_project_name], "-", [ command => "Close project", -accelerator=>'Ctrl-w', -command => \&close_project], [ command => 'Quit', -accelerator=>'Ctrl-q', -command => \&quit_athena] ]); ## Edit menu (need to disable some when Defaults are current) $menubar -> cascade(-label=>'~Edit', @menu_args, @edit_menuitems); ## Group menu (need to disable some when Defaults are current) my $group_menubutton = $menubar -> cascade(-label=>'~Group', @menu_args, @group_menuitems); ## Values menu (need to disable some when Defaults are current) my $values_menubutton = $menubar -> cascade(-label=>'~Values', @menu_args, @values_menuitems); $menubar -> separator; ## ## vertical separator ## $menubar -> Frame(-width=>2, -borderwidth=>2, -relief=>'sunken') -> ## pack(-side=>'left', -fill=>'y', -pady=>2); ## Plot menu (need to disable some of these when Defaults are displayed in fat) my $plot_menu; my @plot_menuitems = (); push @plot_menuitems, [ command => 'Zoom', -accelerator => 'Ctrl-=', -command => \&zoom], [ command => 'Unzoom', -accelerator => 'Ctrl--', -command => [\&replot, 'replot']], [ command => 'Cursor', -accelerator => 'Ctrl-.', -command => \&cursor], '-', [ command => 'Plot merge+std.dev.', -state=>'disabled', -command => sub{my $group = $groups{$current}->{group}; my $space = $groups{$current}->{is_merge}; &plot_merge($group, $space); }], [ command => 'Plot mu(E) + I0', -state=>'disabled', -command => [\&plot_i0, 1]], [ command => 'Plot I0', -state=>'disabled', -command => [\&plot_i0, 0]], [ command => 'Plot I0, marked', -state=>'normal', -command => \&plot_i0_marked], "-"; my %image_formats = (gif => "GIF (landscape)", vgif => "GIF (portrait)", png => "PNG (landscape)", vpng => "PNG (portrait)", tpng => "PNG (transparent)", ps => "B/W Postscript (landscape)", cps => "Color Postscipt (landscape)", vps => "B/W Postscript (portrait)", vcps => "Color Postscipt (portrait)", latex => "LaTeX picture environment", ppm => "PPM (landscape)", vppm => "PPM (portrait)", ); my @format_list; foreach my $f ( split(" ", Ifeffit::get_string('plot_devices')) ) { next if (lc($f) =~ /(aqt|cgw|null|gw|x(window|serve))/); my $format = substr($f,1); $image_formats{$format} ||= $format; push @format_list, [command =>$image_formats{$format}, -command =>[\&replot, $f]]; }; push @plot_menuitems, [cascade=>"Save image as ...", -tearoff=>0, -state=>(@format_list) ? 'normal' : 'disabled', @group_menuitems, -menuitems=>\@format_list]; ##(@format_list) or $image_save -> configure(-state=>'disabled'); push @plot_menuitems, [ command => 'Print last plot', -accelerator => 'Ctrl-p', -command => [\&replot, 'print'], -state => ($is_windows)?'disabled':'normal']; # push @plot_menuitems, [ command => 'Detach plot buttons', # -command => \&detach_plot] # unless ($is_windows); my $groupreplot = $config{general}{groupreplot}; push @plot_menuitems, "-", [ cascade => "Group replot", -tearoff=>0, -menuitems=>[ [ radiobutton => 'none', -selectcolor => $config{colors}{single}, -variable => \$groupreplot, -command => sub{$config{general}{groupreplot}='none'}, ], [ radiobutton => 'E', -selectcolor => $config{colors}{single}, -variable => \$groupreplot, -command => sub{$config{general}{groupreplot}='e'}, ], [ radiobutton => 'k', -selectcolor => $config{colors}{single}, -variable => \$groupreplot, -command => sub{$config{general}{groupreplot}='k'}, ], [ radiobutton => 'R', -selectcolor => $config{colors}{single}, -variable => \$groupreplot, -command => sub{$config{general}{groupreplot}='r'}, ], [ radiobutton => 'q', -selectcolor => $config{colors}{single}, -variable => \$groupreplot, -command => sub{$config{general}{groupreplot}='q'}, ], ]]; $plot_menu = $menubar -> cascade(-label=>'~Plot', @menu_args, -menuitems=>\@plot_menuitems); #($Tk::VERSION >= 804) and $plot_menu->menu->entryconfigure(14, -state=>'disabled'); ## Mark menu my $mark_menu = $menubar -> cascade(-label=>'Mark', @menu_args, -underline=>2, -menuitems=>[[ command => 'Mark all groups', -accelerator => 'Ctrl-a', -command => sub{mark('all')}], [ command => 'Invert marks', -accelerator => 'Ctrl-i', -command => sub{mark('toggle')}], [ command => 'Clear all marks', -accelerator => 'Ctrl-u', -command => sub{mark('none')}], [ command => "Toggle this group's mark", -accelerator => 'Ctrl-t', -command => sub{mark('this')}], [ command => "Mark regex", -accelerator => 'Ctrl-r', -command => sub{mark('regex')}], [ command => "Unmark regex", -command => sub{mark('unregex')}], ]); ## ## vertical separator ## $menubar -> Frame(-width=>2, -borderwidth=>2, -relief=>'ridge') -> ## pack(-side=>'left', -fill=>'y', -pady=>2); $menubar -> separator; ## Data munging menu #my $flatten = $config{bkg}{flatten}; my $data_menu = $menubar -> cascade(-label=>'~Data', @menu_args, -menuitems=>[[command => "Calibrate energies", -command => \&calibrate], [command => 'Align scans', -command => sub{&align_two($config{align}{align_default})}], [command => "Calibrate dispersive XAS", -command => \&pixel, -state => ($config{pixel}{do_pixel_check}) ? 'normal' : 'disabled', ], [command => 'Deglitch', -command => \°litch_palette], [command => 'Truncate', -command => \&truncate_palette], [command => 'Rebin mu(E)', -command => \&rebin], [command => 'Smooth mu(E)', -command => \&smooth], [command => 'Convolute mu(E)', -command => \&convolve], [command => 'Self Absorption', -command => \&sa], [command => 'MEE correction', -command => \&mee, -state => ($config{mee}{enable}) ? 'normal' : 'disabled', ], ##[command => 'Dead time', -state => 'disabled'], ##"-", ##[command => 'How many spline knots?', -command=>sub{Echo(&nknots)}xb, ## -state=>'disabled'], ]); ## Alignment menu # my $align_menu = $menubar -> # cascade(-label=>'~Align', @menu_args, # -menuitems=>[[ command => 'Align scans', # -command => sub{&align_two($config{align}{align_default})}], # [ command => "Calibrate dispersive XAS", # -state => ($config{pixel}{do_pixel_check}) ? 'normal' : 'disabled', # -command => \&pixel], # ]); ## Merge menu my $merge_weight='Weight by importance'; my $merge_menu = $menubar -> cascade(-label=>'~Merge', @menu_args, -menuitems=>[ [command=> 'Merge marked data in mu(E)', -command => [\&merge_groups, 'e']], [command=> 'Merge marked data in norm(E)', -command => [\&merge_groups, 'n']], [command=> 'Merge marked data in chi(k)', -command => [\&merge_groups, 'k']], ##"-", ##[command=> 'Merge marked data in chi(R)', -command => [\&merge_groups, 'r']], ##[command=> 'Merge marked data in chi(q)', -command => [\&merge_groups, 'q']], "-", [ radiobutton => 'Weight by importance', -selectcolor => $config{colors}{single}, -variable => \$merge_weight, -command => sub{$config{merge}{merge_weight}='u'}, ], [ radiobutton => 'Weight by chi_noise', -selectcolor => $config{colors}{single}, -variable => \$merge_weight, -command => sub{$config{merge}{merge_weight}='n'}, ], ]); # ## Difference spectrum menu # my $diff_menu = $menubar -> # cascade(-label=>'Diff', @menu_args, -underline=>1, # -menuitems=>[[ command => 'Difference spectra: norm(E)', -command => [\&difference, 'n']], # [ command => 'Difference spectra: chi(K)', -command => [\&difference, 'k']], # "-", # [ command => 'Difference spectra: mu(E)', -command => [\&difference, 'e']], # [ command => 'Difference spectra: chi(R)', -command => [\&difference, 'r']], # [ command => 'Difference spectra: chi(q)', -command => [\&difference, 'q']], # ]); ## Analysis menu my $anal_menu = $menubar -> cascade(-label=>'~Analysis', @menu_args, #-underline=>4, -menuitems=>[ [command => 'Linear combination fit', -command => \&lcf], [command => 'Peak fit', -command => \&peak_fit], [command => 'PCA', -state => 'disabled'], [command => 'Log-Ratio', -command => \&log_ratio], [cascade => 'Difference spectra', -tearoff => 0, -menuitems => [[ command => 'Difference spectra: norm(E)', -command => [\&difference, 'n']], [ command => 'Difference spectra: chi(K)', -command => [\&difference, 'k']], "-", [ command => 'Difference spectra: mu(E)', -command => [\&difference, 'e']], [ command => 'Difference spectra: chi(R)', -command => [\&difference, 'r']], [ command => 'Difference spectra: chi(q)', -command => [\&difference, 'q']], ] ], (($demo_page) ? ([command=>"Foobaricate", -command=>\&foobaricate]) : ()) ]); $menubar -> separator; ## Preferences menu my $settings_menu = $menubar -> cascade(-label=>'~Settings', @menu_args, -tearoff=>0, -menuitems=>[[ command => 'Swap panels', -command => \&swap_panels, -accelerator => 'Ctrl-/'], ##['command'=>"Purge web download cache", ## -command => \&purge_web_cache], ['command'=>"Show key bindings", -command => \&keys_show_all], "-", ['command'=>"Edit preferences", -command=>\&prefs], ['command'=>"Plugin registry", -command=>\®istry], ['command'=>"Edit key bindings", -command=>\&key_bindings], ]); ## Help menu my $help_menu = $menubar -> cascade(-label=>'~Help', @menu_args, -tearoff=>0, # -underline=>0, -menuitems=>[['command'=> 'Document', -accelerator=>'Ctrl-m', -command =>sub{pod_display("index.pod")}], ['cascade'=>'Document sections', -menuitems=> [[ cascade => "Importing data", -menuitems=> [[ command => "The column selection dialog", -command => sub{pod_display("import::columns.pod")}], [ command => "The project selection dialog", -command => sub{pod_display("import::projsel.pod")}], [ command => "Importing multiple data sets", -command => sub{pod_display("import::multiple.pod")}], [ command => "Reference channel", -command => sub{pod_display("import::ref.pod")}], [ command => "Data preprocessing", -command => sub{pod_display("import::preproc.pod")}], [ command => "Filetype plugin", -command => sub{pod_display("import::plugin.pod")}], ]], [ cascade => "Background removal", -menuitems=> [[ command => "Normalization", -command => sub{pod_display("bkg::norm.pod")}], [ command => "Understanding Fourier transforms", -command => sub{pod_display("bkg::ft.pod")}], [ command => "The Rbkg parameter", -command => sub{pod_display("bkg::rbkg.pod")}], [ command => "Spline clamps and k-weights", -command => sub{pod_display("bkg::kweight.pod")}], [ command => "Spline range", -command => sub{pod_display("bkg::range.pod")}], ]], [ cascade => "Plotting ", -menuitems=> [[ command => "Plot space tabs", -command => sub{pod_display("plot::tabs.pod")}], [ command => "Stacking plots", -command => sub{pod_display("plot::stack.pod")}], [ command => "Plot indicators", -command => sub{pod_display("plot::indic.pod")}], [ command => "Point finder", -command => sub{pod_display("plot::pf.pod")}], [ command => "Group-specific parameters", -command => sub{pod_display("plot::params.pod")}], [ command => "Other plotting features", -command => sub{pod_display("plot::etc.pod")}], ]], [ cascade => "User interface", -menuitems=> [[ command => "Using the group list", -command => sub{pod_display("ui::glist.pod")}], [ command => "Marking groups", -command => sub{pod_display("ui::mark.pod")}], [ command => "Pluck buttons", -command => sub{pod_display("ui::pluck.pod")}], [ command => "Plot styles", -command => sub{pod_display("ui::styles.pod")}], [ command => "Using k-weights", -command => sub{pod_display("ui::kweight.pod")}], [ command => "Frozen groups", -command => sub{pod_display("ui::frozen.pod")}], [ command => "Palettes", -command => sub{pod_display("ui::palettes.pod")}], [ command => "Setting preferences", -command => sub{pod_display("ui::prefs.pod")}], ]], [ cascade => "Setting parameter values", -menuitems=> [[ command => "Constraining parameters", -command => sub{pod_display("params::constrain.pod")}], [ command => "Edge energy", -command => sub{pod_display("params::e0.pod")}], [ command => "Default values", -command => sub{pod_display("params::defaults.pod")}], ]], [ cascade => "Output files", -menuitems=> [[ command => "Column output files", -command => sub{pod_display("output::column.pod")}], [ command => "Project files", -command => sub{pod_display("output::project.pod")}], [ command => "Report files", -command => sub{pod_display("output::report.pod")}], ]], [ cascade => "Data processing ", -menuitems=> [[ command => "Energy calibration", -command => sub{pod_display("process::cal.pod")}], [ command => "Aligning data", -command => sub{pod_display("process::align.pod")}], [ command => "Deglitching data", -command => sub{pod_display("process::deg.pod")}], [ command => "Truncating data", -command => sub{pod_display("process::trun.pod")}], [ command => "Smoothing data", -command => sub{pod_display("process::smooth.pod")}], [ command => "Convolving data", -command => sub{pod_display("process::conv.pod")}], [ command => "Self-asborption", -command => sub{pod_display("process::sa.pod")}], [ command => "Dispersive data", -command => sub{pod_display("process::pixel.pod")}], [ command => "Merging data", -command => sub{pod_display("process::merge.pod")}], ]], [ cascade => "Analysis ", -menuitems=> [[ command => "Linear combination", -command => sub{pod_display("analysis::lcf.pod")}], [ command => "Peak fitting", -command => sub{pod_display("analysis::peak.pod")}], [ command => "PCA", -command => sub{pod_display("analysis::pca.pod")}], [ command => "Log-ratio", -command => sub{pod_display("analysis::lr.pod")}], [ command => "Difference spectra", -command => sub{pod_display("analysis::diff.pod")}], ##[ command => "Foobaricate", ## -command => sub{pod_display("process::foobar.pod"))}], ]], ] ], "-", ['command'=>'Import a demo project', -command =>\&read_demo], ['command'=>'About demo projects', -command =>\&about_demos], ['command'=>"Explain Fourier transforms", -command =>\&teach_ft], "-", ['command'=> 'Show a hint', -accelerator=>'Ctrl-h', -command => \&show_hint], [ command => "About current group", -accelerator=>'Ctrl-b', -command => \&about_group], [ command => "About marked groups", -accelerator=>'Ctrl-B', -command => sub{about_marked_groups(\%marked)}], ['command'=> 'Dump groups', -command => \&Dumpit], ['command'=> 'About Ifeffit', -command => sub{Echo("Using Ifeffit ". Ifeffit::get_string("\$&build"))}], ['command'=> 'About Athena', -command => sub{Echo($About)}], ['command'=>"Check Ifeffit's memory usage", -command => sub{$groups{"Default Parameters"} -> memory_check($top, \&Echo, \%groups, $max_heap, 1, 0)}], ]); ## diable the last item if this is a version of ifeffit that does not ## report max_heap ($max_heap == -1) and $help_menu -> menu -> entryconfigure(10, -state=>'disabled'); # $top -> bind('<Alt-h>' => sub{$help_menu->Post}); splash_message("Creating echo area"); ## help & echo area my $ebar = $top -> Frame(-relief=>'flat', -borderwidth=>3) -> pack(-side=>"bottom", -fill=>'x'); my $echo = $ebar -> Label(qw/-relief flat -justify left -anchor w -font/, $config{fonts}{small}, -foreground=>$config{colors}{button}, -text=> "") -> pack(-side=>'left', -expand=>1, -fill=>'x', -pady=>2); my $balloon = $top -> Balloon(-state=>'status', -statusbar=>$echo, -initwait=>0); $echo -> bind('<KeyPress>' => sub{$multikey = $Tk::event->K; }); ## hints for the echo area about the various analysis functions ## $balloon -> attach($data_menu->menu, ## -msg=>['', ## 'Calibrate the energy scale of mu(E) spectra', ## 'Remove spurious data points interactively or algorithmically', ## 'Remove all data points beyond a specified energy', ## 'Smooth a data set by interpolation or Fourier filtering', ## 'Convolute a mu(E) spectrum by a Gaussian or a Lorentzian', ## 'Correct data for self-absorption attenuations in fluorescence data', ## 'Correct data for detector dead time' ## ]); ## $balloon -> attach($anal_menu->menu -> cget(-menu), ## -msg=>['', ## 'Perform a log-ratio/phase-difference analysis using two data groups', ## #'Do Principle Components Analysis on the set of marked groups', ## 'Principle Component Analysis is not yet a part of Athena.', ## 'Fit peak lineshapes and an arc-tangent to XANES data', ## 'Fit data as a linear combination of reference spectra', ## ]); ## sub menubutton_attach { ## my ($b, $mb, $msg) = @_; ## $b -> attach($mb, -msg=>$msg); ## $b -> attach($mb->cget(-menu), -msg=>$msg); ## }; ## menubutton_attach($balloon, $align_menu, ## "Align groups in energy by interactively changing energy shifts."); ## menubutton_attach($balloon, $merge_menu, ## "Merge ALL MARKED groups in the chosen space."); ## menubutton_attach($balloon, $diff_menu, ## "Compute difference spectra by subtracting one group from another."); ## menubutton_attach($balloon, $mark_menu, ## "Mark groups by selecting the checkbuttons in the list of data groups."); splash_message("Creating Groups list"); ## left panel (fat) (group properties) #my $fat = $top -> Scrolled('Pane', -scrollbars=>'oe', -relief=>'sunken', # -borderwidth=>3, -width=>'13c') my $container = $top -> Frame(-relief=>'flat', -borderwidth=>0) -> pack(-fill=>'both', -side=>$config{general}{fatside}, -expand=>1); my $fat = $container -> Frame(-relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); my %props; my @bold = (-foreground => $config{colors}{foreground}, -background => $config{colors}{activebackground}, -font => $config{fonts}{small}, -cursor => $mouse_over_cursor,); my @normal = (-foreground => $config{colors}{foreground}, -background => $config{colors}{background}, -font => $config{fonts}{small}, -cursor => "top_left_arrow"); ## right panel (skinny) (group list and plotting palette) my @skinny_list = (); my $skinny = $top -> Frame(-relief=>'sunken', -borderwidth=>4) -> pack(-expand=>1, -fill=>'both', -side=>$config{general}{listside}); my $top_frame = $skinny -> Frame(-relief=>'ridge', -borderwidth=>2) -> pack(-side=>'top', -fill => 'x', -anchor=>'n'); my $lab = $top_frame -> Label(-text => q{}, @normal, #-cursor => $mouse_over_cursor, -justify => 'center', -relief => 'flat') -> pack(-side=>'right', -fill=>'x', -expand=>1); $lab -> bind("<ButtonPress-1>", sub{save_project('all quick') unless $project_saved}); $lab -> bind("<ButtonPress-2>", sub{save_project('all quick') unless $project_saved}); $lab -> bind("<ButtonPress-3>", sub{save_project('all quick') unless $project_saved}); $lab -> bind('<Any-Enter>' => sub{shift -> configure(($project_saved) ? @normal : @bold)}); $lab -> bind('<Any-Leave>' => sub{shift -> configure( @normal);}); $top_frame -> Button(-text=>"A", -font=>$config{fonts}{smbold}, @m2_button_list, -padx=>2, -pady=>0, -borderwidth=>1, -command=>sub{mark('all')}) -> pack(-side=>'left'); $top_frame -> Button(-text=>"U", -font=>$config{fonts}{smbold}, @m2_button_list, -padx=>2, -pady=>0, -borderwidth=>1, -command=>sub{mark('none')}) -> pack(-side=>'left'); $top_frame -> Button(-text=>"I", -font=>$config{fonts}{smbold}, @m2_button_list, -padx=>4, -pady=>0, -borderwidth=>1, -command=>sub{mark('toggle')}) -> pack(-side=>'left'); splash_message("Creating plotting controls"); $list = $skinny -> Scrolled(qw/Canvas -relief flat -borderwidth 0 -scrollbars e -width 5c -height 0.1c/, -scrollregion=>['0', '0', '200', '200']) ## $list = $skinny -> Scrolled(qw/Pane -relief flat -borderwidth 0 ## -scrollbars e -width 5c -height 0.1c/,) -> pack(-side=>'top', -expand=>1, -fill=>'both', -anchor=>'w'); $list->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); #BindMouseWheel($list); ## plot button bar $b_frame = $skinny -> Frame(-relief=>'flat', -borderwidth=>0, -class=>'horae') -> pack(-side=>'top', -anchor=>'n', -fill=>'x'); $plotsel = $skinny -> NoteBook(-background => $config{colors}{background}, -backpagecolor => $config{colors}{background}, -inactivebackground => $config{colors}{inactivebackground}, -font => $config{fonts}{small}, ); $plot_features{kw} = $plot_features{k_w}; my $red = $config{colors}{single}; my $kw_frame = $skinny -> Frame(-relief=>'ridge', -borderwidth=>2) -> pack(-side=>'top', -anchor=>'n', -fill => 'x'); $kw_frame -> Radiobutton(-text => 0, -variable => \$plot_features{kw}, -value => 0, -padx => 1, -selectcolor => $red, -command => \&kw_button, ) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $kw_frame -> Radiobutton(-text => 1, -variable => \$plot_features{kw}, -value => 1, -padx => 1, -selectcolor => $red, -command => \&kw_button, ) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $kw_frame -> Radiobutton(-text => 2, -variable => \$plot_features{kw}, -value => 2, -padx => 1, -selectcolor => $red, -command => \&kw_button, ) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $kw_frame -> Radiobutton(-text => 3, -variable => \$plot_features{kw}, -value => 3, -padx => 1, -selectcolor => $red, -command => \&kw_button, ) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $kw_frame -> Radiobutton(-text => 'kw', -variable => \$plot_features{kw}, -value => 'kw', -padx => 1, -selectcolor => $red, -command => \&kw_button, ) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $plot_features{options_showing} = 1; my $po_frame = $skinny -> Frame() -> pack(-side=>'top', -anchor=>'n', -fill => 'x'); my $po_left = $po_frame -> Button(-text => 'v', -font => $config{fonts}{smbold}, -cursor => $mouse_over_cursor, -padx => 1, -pady => 0, -command => \&hide_show_plot_options) -> pack(-side=>'left', -anchor=>'n'); my $po = $po_frame -> Label(-text => 'Plotting options', @normal, -cursor => $mouse_over_cursor, -justify => 'center', -relief => 'raised') -> pack(-side=>'left', -fill => 'x', -expand=>1); my $po_right = $po_frame -> Button(-text => 'v', -font => $config{fonts}{smbold}, -cursor => $mouse_over_cursor, -padx => 1, -pady => 0, -command => \&hide_show_plot_options); $po -> bind('<Any-Enter>'=>sub{my $po = shift; $po -> configure( @bold ); }); $po -> bind('<Any-Leave>'=>sub{my $po = shift; $po -> configure( @normal); }); $po -> bind('<1>' => sub{Echo("Right click to post the Plot styles menu. Click the arrow button to hide/show the plotting options.")}); $po -> bind('<2>' => \&plst_post_menu); $po -> bind('<3>' => \&plst_post_menu); $po_left -> bind('<2>' => \&hide_show_plot_options); $po_left -> bind('<3>' => \&hide_show_plot_options); $po_right -> bind('<2>' => \&hide_show_plot_options); $po_right -> bind('<3>' => \&hide_show_plot_options); # $b_frame -> Label(-text=>"Plot current group in", -relief=>'raised', # -font=>$config{fonts}{smbold}, # -foreground=>$config{colors}{activehighlightcolor}) # -> pack(-side=>'top', -anchor=>'n', -fill => 'x'); my $fr = $b_frame -> Frame(-relief=>'ridge', -borderwidth=>2) -> pack(-side=>'top', -anchor=>'n', -fill=>'both', -expand=>1); my %b_red; $b_red{E} = $fr -> Button(-text=>"E", -font=>$config{fonts}{smbold}, @r_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command=> \&plot_current_e) -> pack(-anchor=>'w', -side=>'left', -expand=>1, -fill=>'both'); $b_red{k} = $fr -> Button(-text=>"k", -font=>$config{fonts}{smbold}, @r_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command=> \&plot_current_k) -> pack(-anchor=>'w', -side=>'left', -expand=>1, -fill=>'both'); $b_red{R} = $fr -> Button(-text=>"R", -font=>$config{fonts}{smbold}, @r_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command=> \&plot_current_r) -> pack(-anchor=>'w', -side=>'left', -expand=>1, -fill=>'both'); $b_red{q} = $fr -> Button(-text=>"q", -font=>$config{fonts}{smbold}, @r_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command=> \&plot_current_q) -> pack(-anchor=>'w', -side=>'left', -expand=>1, -fill=>'both'); $b_red{kq} = $fr -> Button(-text=>"kq", -font=>$config{fonts}{smbold}, @r_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command=> sub{ my $str = "kq"; Echo('No data!'), return unless ($current); return unless &verify_ranges($current, 'kq'); $top -> Busy(-recurse=>1,); (($plot_features{k_win} eq "w") or ($plot_features{q_win} eq "w")) and ($str = "kqw"); $groups{$current}->plotkq($str,$dmode,\%plot_features, \@indicator); $pointfinder{space} -> configure(-text=>"The last plot was in k"); &refresh_properties; ($pointfinder{xvalue}, $pointfinder{yvalue}) = ("", "") unless ($last_plot =~ /[kq]/); $last_plot='kq'; $last_plot_params = [$current, 'group', 'kq', $str]; $plotsel->raise('k') unless ($plotsel->raised() =~ /(Stack|Ind|PF)/); section_indicators(); foreach (qw(x xpluck xfind y ypluck yfind clear)) { $pointfinder{$_} -> configure(-state=>'normal'); }; $top->Unbusy; }) -> pack(-anchor=>'w', -side=>'left', -expand=>1, -fill=>'both'); # $b_frame -> Label(-text=>"Plot marked group in", -relief=>'raised', # -font=>$config{fonts}{smbold}, # -foreground=>$config{colors}{activehighlightcolor}) # -> pack(-side=>'top', -anchor=>'n', -fill => 'x'); $fr = $b_frame -> Frame(-relief=>'ridge', -borderwidth=>2) -> pack(-side=>'top', -anchor=>'n', -fill=>'both', -expand=>1); $fr -> Button(-text=>"q", -font=>$config{fonts}{smbold}, @m_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command => \&plot_marked_q#foo# ) -> pack(-anchor=>'e', -side=>'right', -expand=>1, -fill=>'both'); $fr -> Button(-text=>"R", -font=>$config{fonts}{smbold}, @m_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command => \&plot_marked_r) -> pack(-anchor=>'e', -side=>'right', -expand=>1, -fill=>'both'); $fr -> Button(-text=>"k", -font=>$config{fonts}{smbold}, @m_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command => \&plot_marked_k) -> pack(-anchor=>'e', -side=>'right', -expand=>1, -fill=>'both'); $fr -> Button(-text=>"E", -font=>$config{fonts}{smbold}, @m_button_list, -pady=>1, (($is_windows) ? (-width=>3) : ()), -command => \&plot_marked_e) -> pack(-anchor=>'e', -side=>'right', -expand=>1, -fill=>'both'); my @pc_args = (-anchor=>'center'); foreach (qw/e k r q/) { my $lab = "E"; ($_ eq 'k') and ($lab = "k"); ($_ eq 'r') and ($lab = "R"); ($_ eq 'q') and ($lab = "q"); $plotcard{$_} = $plotsel -> add(lc($_), -label=>$lab, @pc_args); }; $plotcard{Stack} = $plotsel -> add('Stack', -label=>'Stack', @pc_args); $plotcard{Ind} = $plotsel -> add('Ind', -label=>'Ind', @pc_args); $plotcard{PF} = $plotsel -> add('PF', -label=>'PF', @pc_args); $plotsel->pack(-fill => 'x', -side => 'bottom', -anchor=>'s'); ## pack the groups list last so it expands to fill all the rest of the space $list -> pack(qw/-expand 1 -fill both/); splash_message("Creating palettes"); ## ---------------------------------------------------------------------- ## Setup the toplevel window for various textual interactions, ## including the ifeffit buffer and the raw text edit my $update = $top -> Toplevel(-class=>'horae'); $update -> withdraw; $update -> title("Athena palettes"); $update -> bind('<Control-q>' => sub{$update->withdraw}); $update -> protocol(WM_DELETE_WINDOW => sub{$update->withdraw}); #$update -> iconbitmap('@'.$iconbitmap); $update -> iconimage($iconimage); my $notebook = $update -> NoteBook(-backpagecolor=>$config{colors}{background}, -inactivebackground=>$config{colors}{inactivebackground},); use vars qw(%notecard %notes %labels); foreach my $n (qw/ifeffit titles data echo macro journal/) { $notecard{$n} = $notebook -> add(lc($n), -label=>ucfirst($n), -anchor=>'center', -underline=>0); my $topbar = $notecard{$n} -> Frame(qw/-relief flat -borderwidth 2/) -> pack(qw/-fill x -side top/); $topbar -> Button(-text=>'Dismiss', -command=>sub{$update->withdraw}, @button_list) -> pack(-side=>'right'); ($n eq 'data') and $topbar -> Button(-text=>'Edit current group', -command=>\&setup_data, @button_list) -> pack(-side=>'right'); $labels{$n} = $topbar -> Label(-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{large}) -> pack(-side=>'left'); my ($h, $Text); SWITCH: { ($h, $Text) = (11, 'ROText'), last SWITCH if ($n eq 'macro'); ($h, $Text) = (13, 'TextUndo'), last SWITCH if ($n eq 'data'); ($h, $Text) = (13, 'ROText'), last SWITCH if ($n eq 'ifeffit'); ($h, $Text) = (15, 'ROText'), last SWITCH if ($n eq 'echo'); ($h, $Text) = (15, 'TextUndo'), last SWITCH if ($n eq 'journal'); ($h, $Text) = (15, 'TextUndo'), last SWITCH if ($n eq 'titles'); ($h, $Text) = (13, 'ROText'); }; $notes{$n} = $notecard{$n} -> Scrolled($Text, qw/-relief sunken -borderwidth 2 -wrap none -scrollbars se -width 70 -height/, $h, -font=>$config{fonts}{fixed}) -> pack(qw(-expand 1 -fill both -side top)); $notebook -> pageconfigure($n, -raisecmd=>sub{$notes{$n}->focus}); BindMouseWheel($notes{$n}); disable_mouse3($notes{$n}->Subwidget(lc($Text))); $notes{$n} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}); $notes{$n} -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}); $notes{$n} -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); }; $notebook->pack(-expand => 1, -fill => 'both', -side => 'bottom'); $labels{ifeffit} -> configure(-text=>"Ifeffit interaction buffer"); $notes{ifeffit} -> tagConfigure ('command', -foreground=>$config{colors}{foregroun}, -lmargin1=>4, -lmargin2=>4); $notes{ifeffit} -> tagConfigure ('response', -foreground=>$config{colors}{highlightcolor}, -lmargin1=>20, -lmargin2=>20); $notes{ifeffit} -> tagConfigure ('comment', -foreground=>$config{colors}{button}, -lmargin1=>4, -lmargin2=>4); $labels{data} -> configure(-text=>"Edit raw data"); $labels{echo} -> configure(-text=>"Record of all text written to the echo area"); $labels{titles} -> configure(-text=>"Titles for the current group"); $labels{macro} -> configure(-text=>"Record a macro"); $labels{journal} -> configure(-text=>"Keep a journal of your analysis project"); $notes{journal} -> configure(-wrap=>"word"); &setup_macro; ## set up the button bar in the data notecard my $databbar = $notecard{data} -> Frame(qw/-relief flat -borderwidth 2/) -> pack(qw/-fill x -side bottom/); $databbar -> Label(-textvariable=>\$current_file, -foreground=>$config{colors}{activehighlightcolor}, -relief=>'groove') -> pack(qw/-expand yes -fill x -side left/); $databbar -> Button(-text=>'Reload', @button_list, -command=>[\&save_and_reload, 0]) -> pack(qw/-expand yes -fill x -side left/); $databbar -> Button(-text=>'Save', @button_list, -command=>[\&save_and_reload, 1]) -> pack(qw/-expand yes -fill x -side left/); $databbar -> Button(-text=>'Clear', @button_list, -command=>sub{$notes{data}->delete(qw/1.0 end/); $current_file="";}) -> pack(qw/-expand yes -fill x -side left/); ## set up the button bar in the titles notecard ## $databbar = $notecard{titles} -> Frame(qw/-relief flat -borderwidth 2/) ## -> pack(qw/-expand yes -fill x -side bottom/); ## $databbar -> Button(-text=>'Insert', -state=>'disabled') ## -> pack(qw/-expand yes -fill x -side left/); ## set up the command line in the ifeffit interaction buffer my $cmdline = $notecard{ifeffit} -> Frame(qw/-relief flat -borderwidth 2/) -> pack(qw/-fill x -side bottom/); $cmdline -> Label(-text=>'Ifeffit> ', -font=>$config{fonts}{fixed}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); my $cmdbox = $cmdline -> Entry(qw/-width 60 -relief sunken -borderwidth 2/, -font=>$config{fonts}{fixed}) -> pack(-side=>'left', -fill=>'x', -expand=>'yes'); my @cmd_buffer = (""); my $cmd_pointer = $#cmd_buffer; $cmdbox->bind("<KeyPress-Return>", # dispose and push onto history sub{ $setup->dispose($cmdbox->get()."\n", $dmode); $cmd_buffer[$#cmd_buffer] = $cmdbox->get(); push @cmd_buffer, ""; $cmd_pointer = $#cmd_buffer; $cmdbox->delete(0,'end'); }); $cmdbox->bind("<KeyPress-Up>", # previous command in history sub{ --$cmd_pointer; ($cmd_pointer<0) and ($cmd_pointer=0); $cmdbox->delete(0,'end'); $cmdbox->insert(0, $cmd_buffer[$cmd_pointer]); }); $cmdbox->bind("<KeyPress-Down>", # next command in history sub{ ++$cmd_pointer; ($cmd_pointer>$#cmd_buffer) and ($cmd_pointer= $#cmd_buffer); $cmdbox->delete(0,'end'); $cmdbox->insert(0, $cmd_buffer[$cmd_pointer]); }); $cmdbox->bind("<KeyPress-Tab>", # command completion sub{ my $str = $cmdbox -> get; my $i = $cmdbox -> index('insert'); $str = substr($str, 0, $i); $str = reverse $str; $i = index($str, " "); ($i != -1) and ($str = substr($str, 0, $i)); $str = reverse $str; my $rep = $abbrevs{$str} || ""; ($rep) and ($rep = substr($rep, length($str))); $cmdbox->insert('insert', $rep); $cmdbox->break; # halt further searching of # bindtags list to avoid loosing # focus on this widget see Mastering # Perl/Tk, ch. 15, p. 374 }); ## reserved word/group name completion ## $cmdbox->bind("<KeyPress-Tab>", $top -> update; $top -> bind('<Control-Key-1>' => sub{raise_palette('ifeffit'); $cmdbox->focus;}); $top -> bind('<Control-Key-2>' => sub{raise_palette('titles'); }); $top -> bind('<Control-Key-3>' => sub{raise_palette('data'); &setup_data}); $top -> bind('<Control-Key-4>' => sub{raise_palette('echo'); }); $top -> bind('<Control-Key-5>' => sub{raise_palette('macro'); }); $top -> bind('<Control-Key-6>' => sub{raise_palette('journal'); }); ## -------------------------------------------------------------------- ## fill in main window splash_message("Populating main window"); my %widget = (); my $screen = ", fg=$config{plot}{fg}, bg=$config{plot}{bg}, "; $screen .= ($config{plot}{showgrid}) ? "grid, gridcolor=\"$config{plot}{grid}\"" : "nogrid"; my @fclist; map {push @fclist, "color".$_, $config{plot}{'c'.$_}} (0 ..9); ## set default plotting colors $setup -> SetDefault(screen=>$screen, @fclist, 'showmarkers', $config{plot}{showmarkers}, 'marker', $config{plot}{marker}, 'markersize', $config{plot}{markersize}, 'markercolor', $config{plot}{markercolor}, #'indicator', $config{plot}{indicator}, 'indicatorcolor', $config{plot}{indicatorcolor}, 'indicatorline', $config{plot}{indicatorline}, 'bordercolor', $config{plot}{bordercolor}, 'borderline', $config{plot}{borderline}, 'interp', $config{general}{interp}, 'linetypes', $config{plot}{linetypes}, 'flatten', $config{bkg}{flatten}); ## set default analysis parameter values &clear_session_defaults; $top->update; draw_properties($fat); #$props); &set_plotcards; project_state(1); foreach my $part (qw(project current bkg bkg_secondary fft bft plot)) { my $fill = $config{colors}{disabledforeground}; $header{$part} -> configure(-foreground=>$fill); }; foreach ($setup -> Keys) { next if ((/^deg/) or ($_ eq "file") or ($_ eq "line")); next unless (Exists($widget{$_})); $widget{$_} -> configure(-state=>'disabled'); }; $widget{"bkg_$_"} -> configure(-state=>'disabled') foreach (qw(alg fixstep flatten nnorm1 nnorm2 nnorm3)); map {($_ =~ /^(deg|lr)/) or $grab{$_} -> configure(-state=>'disabled')} (keys %grab); ##undef $setup; ($use_default) and fill_skinny($list, "Default Parameters", 0); ## set up error handlers #$SIG{__DIE__} = sub{$groups{"Default Parameters"}->trap('Athena', $VERSION, 'die', $trapfile, \&Error)}; #$SIG{__WARN__} = sub{$groups{"Default Parameters"}->trap('Athena', $VERSION, 'warn', $trapfile, \&Error)}; ## ------------------------------------------------------------------- &clean_old_trap_files; ## ------------------------------------------------------------------- ## file type plugins splash_message("Importing filetype plugins"); ## names of standard file type plugins use vars qw(@plugins); my $plugindir = ($is_windows) ? File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'pluginiff'), qw(Plugins Filetype Athena)) : File::Spec->catfile($groups{"Default Parameters"} -> find('athena', 'plugininc'), qw(Plugins Filetype Athena)); mkdir $plugindir if (not -e $plugindir); opendir PLUGINS, $plugindir; @plugins = sort (map {substr($_, 0, -3)} (grep {/\.pm$/} readdir PLUGINS) ); closedir PLUGINS; #@plugins = (qw(Encoder Lambda X10C BESSRC CMC SSRL X15B)); #pop @plugins if $is_windows; unless (-e $groups{"Default Parameters"} -> find('athena', 'plugins')) { open P, ">".$groups{"Default Parameters"} -> find('athena', 'plugins'); print P "[___foo]\n_enabled=0\n"; close P; }; my %plugin_params; tie %plugin_params, 'Config::IniFiles', (-file=>$groups{"Default Parameters"} -> find('athena', 'plugins')); ## standard plugins foreach my $p (@plugins) { Echonow("Loading system filetype plugin $p"); if ($is_windows) { unshift @INC, $groups{"Default Parameters"} -> find('athena', 'plugininc'); eval "require Ifeffit::Plugins::Filetype::Athena::$p;"; } else { eval "require Ifeffit::Plugins::Filetype::Athena::$p;"; }; warn $@ if $@; ##eval "import Ifeffit::Plugins::Filetype::Athena::$p;"; $plugin_params{$p}{_enabled} = 0 unless (exists $plugin_params{$p}{_enabled}); }; ## user plugins my $horae_dir = $groups{"Default Parameters"} -> find('athena', 'userplugininc'); unshift @INC, $horae_dir; my $filetype_dir = $groups{"Default Parameters"} -> find('athena', 'userfiletypedir'); if (-e $filetype_dir) { opendir A, $filetype_dir; foreach (reverse (sort (grep {/pm$/} readdir A))) { my $this = File::Spec->catfile($filetype_dir, $_); my $ns = substr($_, 0 , -3); Echonow("Loading user filetype plugin $ns"); eval "require(\'$this\');"; unshift @plugins, $ns; $plugin_params{$ns}{_enabled} = 1 unless (exists $plugin_params{$ns}{_enabled}); }; closedir A; }; delete $plugin_params{___foo}; tied( %plugin_params )->WriteConfig($groups{"Default Parameters"} -> find('athena', 'plugins')); ## ------------------------------------------------------------------- splash_message("Initializing Ifeffit"); my $macros_string = write_macros(); $groups{"Default Parameters"} -> dispose($macros_string, $dmode); ## set the charsize and charfont ##$groups{"Default Parameters"} -> dispose("plot(charsize=$config{plot}{charsize}, charfont=$config{plot}{charfont})", $dmode); $groups{"Default Parameters"} -> dispose("startup", $dmode); my $iffversion = Ifeffit::get_string("\$&build"); $iffversion =~ s{\A\s+}{}; Echonow("Using Ifeffit $iffversion"); $top -> after(2000, [\&Echonow, "Athena may be freely redistributed under the terms of its license."]); $top -> after(3500, [\&Echonow, "Athena comes with absolutely NO WARRANTY."]); $top -> after(5500, \&show_hint); &set_recent_menu(); # establish MRU list ## need to save the geometry of the main window for use by things like ## thepeak fitting interface my @fatgeom = ('-height', $fat->height, '-width', $fat->width); #print join(" ", @fatgeom), $/; splash_message("Ready to start..."); ## remove splashscreen and display program $top -> update; $splash -> Destroy; &set_key_params; my @geom = split(/[+x]/, $top->geometry); my $extrabit = ($is_windows) ? 0 : 40; unless ($is_windows) { $top -> minsize( $geom[0], $geom[1]+$extrabit); $top -> maxsize(1.3*$geom[0], $geom[1]+$extrabit); }; ## the +30 is kind of ad hoc.... why doesn't the menubar's size ## get reported correctly? if (exists $mru{geometry}{'x'}) { $mru{geometry}{'x'} = 0 if ($mru{geometry}{'x'} < 0); $mru{geometry}{'x'} = 0 if ($mru{geometry}{'x'} > $top->screenwidth()); $mru{geometry}{'y'} = 0 if ($mru{geometry}{'y'} < 0); $mru{geometry}{'y'} = 0 if ($mru{geometry}{'y'} > $top->screenheight()); my $location = "+" . $mru{geometry}{'x'} . "+" . $mru{geometry}{'y'}; ($location = $mru{geometry}{height} . "x" . $mru{geometry}{width} . $location) unless ($is_windows or ($mru{geometry}{height} < 0) or ($mru{geometry}{width} < 0)); $top -> geometry($location); }; $top -> deiconify; $top -> raise; $container -> pack(-fill=>'both', -side=>$config{general}{fatside}, -expand=>0); $container -> packPropagate(0); ## if ($is_windows) { ## open PARID, ">".$groups{"Default Parameters"} -> find('athena', 'par');; ## print PARID $ENV{PAR_TEMP}, $/; ## close PARID; ## }; ## process the command line argument if ($ARGV[0]) { CMDARG: { (-d $ARGV[0]) and do { # directory: open extended selection file dialog $current_data_dir = $ARGV[0]; &read_file(1, 0); last CMDARG; }; ($ARGV[0] =~ /^-(\d+)$/) and do { # grab something from the MRU list &read_file(0, $mru{mru}{$1}) if (exists $mru{mru}{$1} and (-e $mru{mru}{$1})); last CMDARG; }; (-e $ARGV[0]) and do { # open the specified file or project my $arg = ($ARGV[0] =~ /^[.\~\/]/) ? $ARGV[0] : File::Spec->catfile(Cwd::cwd, $ARGV[0]); &read_file(0, $arg); last CMDARG; }; }; # end of CMDARG }; MainLoop(); ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/macro.pl��������������������������������������������������������������0000644�0001750�0001750�00000015415�11274120767�016764� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2009 Bruce Ravel ## ## This section of the code contains subroutines associated with ## writing and reading macros sub setup_macro { my $instructions = <<EOH To begin recording a macro, click the button below. All subsequent calls to ifeffit will be recorded. When you have performed all the ifeffit operations you wish to record, press the \"Done\" button and you will be prompted for a filename in which to save the macro. Data processing chores which involve altering the data, e.g. deglitching and truncating, will not record properly as macros. EOH ; $notes{macro} -> tagConfigure('inst', -wrap=>'word'); $notes{macro} -> insert('end', $instructions, "text"); my $doneline = $notecard{macro} -> Frame(qw/-relief flat -borderwidth 2/) -> pack(qw/-fill x -side bottom/); my $startline = $notecard{macro} -> Frame(qw/-relief groove -borderwidth 2/) -> pack(qw/-fill x -side bottom/); my $rectext = $startline -> Label(-text=>"Recording macro...", -justify=>'center'); my $start; $start = $startline -> Button(-text=>'Start recording', @button_list, -command=>sub{$start->packForget(); $rectext-> pack(-expand=>1, -fill=>'x', -pady=>4); ($dmode & 8) or ($dmode += 8);}) -> pack(-expand=>1, -fill=>'x'); my $done = $doneline -> Button(-text=>'Done', @button_list, -command=>sub{$rectext -> packForget(); $start -> pack(-expand=>1, -fill=>'x'); ($dmode & 8) and ($dmode -= 8); &save_macro;}) -> pack(-expand=>1, -fill=>'x'); }; sub save_macro { return unless @macro_buffer; local $Tk::FBox::a; local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $types = [['Ifeffit macro files', '.ifm'], ['All Files', '*'],]; my $file = $top -> getSaveFile(-defaultextension=>'ifm', -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>'athena.ifm', -title => "Athena: Save Ifeffit macro"); if ($file) { my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file, 0); open MAC, '>'.$file or do { Error("You cannot write macro to \"$file\"."); return }; print MAC "## Ifeffit macro file recorded using Athena $VERSION\n\n"; my $macros = write_macros(); print MAC $macros; map {print MAC $_} @macro_buffer; close MAC; @macro_buffer = (); }; }; sub load_macro { local $Tk::FBox::a; local $Tk::FBox::b; my $path = $current_data_dir || Cwd::cwd; my $types = [['Ifeffit macro files', '.ifm'], ['All Files', '*'],]; my $file = $top -> getOpenFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Athena: Load macro"); if ($file) { my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; #&push_mru($file, 0); open MAC, $file or die "Could not open $file for reading macro\n"; while (<MAC>) { next if (/^\s*\#/); next if (/^\s*$/); if ($_ =~ /^\s*read_data/) { my ($file, $group); ($_ =~ /file\s*=\s*([^ \t,]*)/) and ($file = $1); ($_ =~ /group\s*=\s*([^ \t,]*)/) and ($group = $1); fill_skinny($list, $file, $group); } else { $groups{$current}->dispose($_, $dmode); }; }; close MAC; }; }; sub write_macros { my $string = " macro startup \"Athena startup message, used to set character size and font\" set(startup.x = range(0.1,1,0.1), startup.y = zeros(10)) newplot(startup.x, startup.y, nogrid, ymin=0, ymax=1, color=black, charsize=$config{plot}{charsize}, charfont=$config{plot}{charfont}) plot_text(0.4, 0.5, text=\"Welcome to Athena\") erase \@group startup end macro ## macro for drawing markers (for e0 and the like) macro pmarker d.x d.y x style color yoffset \"plot a marker at X given D.X and D.Y and YOFFSET with STYLE, and COLOR\" set(p___y = interp(\$1, \$2, \$3) + \$6) plot_marker(\$3, p___y, \$4, color=\$5) end macro ## making a step function macro step x.array shift x a.step \"Return A.STEP function centered at X with X.ARRAY as the x-axis and a SHIFT energy shift\" set(t___oss.x = \$1 + \$2, n___step = nofx(t___oss.x, \$3) - 1, n___points = npts(\$1) - n___step, t___oss.zeros = zeros(n___step), t___oss.ones = ones(n___points), \$4 = join(t___oss.zeros, t___oss.ones) ) end macro ## log-ratio/phase difference macros: macro do_lograt stan unknown qmin qmax npi \"Do log-ratio/phase-difference analysis between STAN and UNKNOWN between QMIN and QMAX\" ## do log-ratio fit guess(c___0 = 1, c___2 = 0, c___4 = 0) def(c___.ratio = ln(\$2.chiq_mag/\$1.chiq_mag), c___.even = c___0 - 2*c___2*\$1.q^2 + (2/3)*c___4*\$1.q^4, c___.resev = c___.ratio - c___.even) minimize(c___.resev, x=\$1.q, xmin=\$3, xmax=\$4) set(c___0 = c___0, c___2 = c___2, c___4 = c___4) ## do phase difference fit guess(c___1 = 0, c___3 = 0) def(c___.diff = \$2.chiq_pha - \$1.chiq_pha, c___.odd = 2*c___1*\$1.q - (4/3) * c___3*\$1.q^3 + \$5*2*pi, c___.resod = c___.diff - c___.odd) minimize(c___.resod, x=\$1.q, xmin=\$3, xmax=\$4) set(c___1 = c___1, c___3 = c___3) end macro macro plot_lograt stan stan_lab unknown_lab qmax \"Plot log ratio and fit for STAN out to QMIN\" newplot((\$1.q)**2, c___.ratio, xmax=\$4**2, title=\"log-ratio between \$3 and \$2\", xlabel=\"k\\u2\\d (\\A\\u-2\\d)\", ylabel=\"log-ratio\", key=data) plot((\$1.q)**2, c___.even, key=fit) end macro macro plot_phdiff stan stan_lab unknown_lab qmax \"Plot phase difference and fit for STAN out to QMIN\" newplot(\$1.q, c___.diff, xmax=\$4, title=\"phase-difference between \$3 and \$2\", xlabel=\"k (\\A\\u-1\\d)\", ylabel=difference, key=data) plot(\$1.q, c___.odd, key=fit) end macro macro clean_lograt erase c___0 c___1 c___2 c___3 c___4 erase \@group c___ end macro macro fix_chik \"repair chi(k) data group that is not on a uniform k grid\" set(fix___a.k = range(0, ceil(\$1.k), 0.05)) set(fix___floor = floor(\$1.k) - 0.05) set(fix___a.kk = range(0, fix___floor, 0.05)) set(fix___n = npts(fix___a.kk)) set(fix___a.cc = zeros(fix___n)) set(fix___a.x = join(fix___a.kk, \$1.k)) set(fix___a.y = join(fix___a.cc, \$1.chi)) set(fix___a.chi = rebin(fix___a.x, fix___a.y, fix___a.k)) set(\$1.k = fix___a.k) set(\$1.chi = fix___a.chi) erase \@group fix___a fix___floor fix___n end macro ## end of Athena's macros ## ## "; return $string; }; ## xmin=floor(\$1),xmax=ceil(\$1), ## ymin=floor(\$2),ymax=ceil(\$2) ) ## END OF MACROS SUBSECTION ########################################################################################## ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/athena_parts/lcf.pl����������������������������������������������������������������0000644�0001750�0001750�00000323435�11247530207�016425� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Athena, copyright (c) 2001-2009 Bruce Ravel ## ## This file implements linear combination XANES fitting in Athena sub lcf { ## generally, we do not change modes unless there is data. ## exceptions include things like the prefernces and key bindings, ## which are data-independent Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); ## this is a way of testing the current list of data groups for some ## necessary property. for the demo, this will just be the list of ## groups my @keys = ('None'); foreach my $k (&sorted_group_list) { ($groups{$k}->{is_xmu} or $groups{$k}->{is_chi}) and push @keys, $k; }; Echo("You need two or more xmu groups to do linear combination fitting"), return unless ($#keys >= 2); $values_menubutton -> menu -> entryconfigure(17, -state=>'disabled'); # purge lcf $right_values -> menu -> entryconfigure(17, -state=>'disabled'); # purge lcf my %lcf_params = (unknown => $current, fitspace => $groups{$current}->{lcf_fitspace} || $config{linearcombo}{fitspace}, components => $config{linearcombo}{components}, difference => 0, fitmin_e => $groups{$current}->{lcf_fitmin_e} || $config{linearcombo}{fitmin}, fitmax_e => $groups{$current}->{lcf_fitmax_e} || $config{linearcombo}{fitmax}, fitmin_k => $groups{$current}->{lcf_fitmin_k} || $config{linearcombo}{fitmin_k}, fitmax_k => $groups{$current}->{lcf_fitmax_k} || $config{linearcombo}{fitmax_k}, enot => $groups{$current}->{bkg_e0}, linear => $groups{$current}->{lcf_linear} || 0, nonneg => $groups{$current}->{lcf_nonneg} || 1, 100 => $groups{$current}->{lcf_100} || 1, e0all => $groups{$current}->{lcf_e0all} || 0, yint => 0, slope => 0, noise => 0, deflist => [], toggle => 0, maxstan => 4, iterator => "", sumsqr => 0, kw => $plot_features{kw} || 1, #kw => $groups{$current}->{fft_kw} || 1, keys => \@keys, ); if ($lcf_params{fitspace} eq 'k') { $lcf_params{fitmin} = $lcf_params{fitmin_k}; $lcf_params{fitmax} = $lcf_params{fitmax_k}; } else { $lcf_params{fitmin} = $lcf_params{fitmin_e}; $lcf_params{fitmax} = $lcf_params{fitmax_e}; }; ($lcf_params{fitspace} = 'k') if $groups{$current}->{is_chi}; my $ps = $project_saved; my @save = ($plot_features{emin}, $plot_features{emax}); $plot_features{emin} = $config{linearcombo}{emin}; $plot_features{emax} = $config{linearcombo}{emax}; project_state($ps); # don't toggle if currently saved ## these two global variables must be set before this view is displayed $fat_showing = 'lcf'; $hash_pointer = \%lcf_params; ## disable many menus. map {$_ -> configure(-state=>'disabled')} ($data_menu, $merge_menu, $anal_menu, $settings_menu); ## this removes the currently displayed view without destroying its ## contents $fat -> packForget; ## define the parent Frame for this analysis chore and pack it in ## the correct location my $lcf = $container->Frame(@fatgeom, -relief=>'sunken', -borderwidth=>3) -> pack(-fill=>'both', -expand=>1); #$lcf -> packPropagate(0); ## global variable identifying which Frame is showing $which_showing = $lcf; $lcf -> Label(-text=>"Linear combination fitting", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -anchor=>'w'); my $frame = $lcf -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x'); $frame -> Label(-text=>"Unknown: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left'); $widget{lcf_unknown} = $frame -> Label(-text=>$groups{$current}->{label}, -foreground=>$config{colors}{button}) -> pack(-side=>'left'); $frame = $lcf -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x',); $frame -> Label(-text=>"Fitting range: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left', -anchor=>'n'); $widget{lcf_fitmin} = $frame -> Entry(-width=>6, -validate=>'none', -validatecommand=>[\&lcf_set_variable, 'lcf_fitmin'], ##-textvariable=>\$lcf_params{fitmin}, ) -> pack(-side=>'left', -anchor=>'n'); $grab{lcf_fitmin} = $frame -> Button(@pluck_button, @pluck, -command=>sub{lcf_pluck(\%lcf_params, 'fitmin'); lcf_quickplot(\%lcf_params); }) -> pack(-side=>'left', -pady=>2, -anchor=>'n'); $frame -> Label(-text=>' to ', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left', -anchor=>'n'); $widget{lcf_fitmax} = $frame -> Entry(-width=>6, -validate=>'none', -validatecommand=>[\&lcf_set_variable, 'lcf_fitmax'], ##-textvariable=>\$lcf_params{fitmax}, ) -> pack(-side=>'left', -anchor=>'n'); $grab{lcf_fitmax} = $frame -> Button(@pluck_button, @pluck, -command=>sub{lcf_pluck(\%lcf_params, 'fitmax'); lcf_quickplot(\%lcf_params); }) -> pack(-side=>'left', -pady=>2, -anchor=>'n'); $widget{lcf_components} = $frame -> Checkbutton(-text=>'Plot components?', -selectcolor=>$config{colors}{single}, -width=>15, -anchor=>'w', -variable=>\$lcf_params{components}) -> pack(-side=>'right', -anchor=>'w'); $frame = $lcf -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x'); $frame -> Label(-text=>"Fitting space: ", -foreground=>$config{colors}{activehighlightcolor}, ) -> pack(-side=>'left', -anchor=>'n'); $frame -> Radiobutton(-text=>'norm(E)', -selectcolor=>$config{colors}{single}, -value=>'e', -variable=>\$lcf_params{fitspace}, -command=>sub{ $lcf_params{fitmin_e} = $groups{$current}->{lcf_fitmin_e} || $config{linearcombo}{fitmin}; $lcf_params{fitmax_e} = $groups{$current}->{lcf_fitmax_e} || $config{linearcombo}{fitmax}; $groups{$current}->MAKE(lcf_fitspace => $lcf_params{fitspace}, lcf_fitmin => $lcf_params{fitmin_e}, lcf_fitmax => $lcf_params{fitmax_e}); foreach (qw(fitmin fitmax)) { $lcf_params{$_} = $lcf_params{$_."_e"}; $widget{"lcf_$_"} -> configure(-validate=>'none'); $widget{"lcf_$_"} -> delete(0, 'end'); $widget{"lcf_$_"} -> insert('end', $lcf_params{$_}); $widget{"lcf_$_"} -> configure(-validate=>'key'); }; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $widget{"lcf_e0val$i"} -> configure(-state=>'normal'); $widget{"lcf_e0$i"} -> configure(-state=>'normal'); }; $widget{lcf_linear} -> configure(-state=>'normal'); $widget{lcf_e0all} -> configure(-state=>'normal'); $widget{lcf_operations} -> entryconfigure(7, -state=>'disabled', -style=>$lcf_params{disabled_style}); lcf_reset(\%lcf_params,1); lcf_quickplot_e(\%lcf_params); }) -> pack(-side=>'left', -anchor=>'n'); $frame -> Radiobutton(-text=>'deriv(E)', -selectcolor=>$config{colors}{single}, -value=>'d', -variable=>\$lcf_params{fitspace}, -command=>sub{ $lcf_params{fitmin_e} = $groups{$current}->{lcf_fitmin_e} || $config{linearcombo}{fitmin}; $lcf_params{fitmax_e} = $groups{$current}->{lcf_fitmax_e} || $config{linearcombo}{fitmax}; $groups{$current}->MAKE(lcf_fitspace => $lcf_params{fitspace}, lcf_fitmin => $lcf_params{fitmin_e}, lcf_fitmax => $lcf_params{fitmax_e}); foreach (qw(fitmin fitmax)) { $lcf_params{$_} = $lcf_params{$_."_e"}; $widget{"lcf_$_"} -> configure(-validate=>'none'); $widget{"lcf_$_"} -> delete(0, 'end'); $widget{"lcf_$_"} -> insert('end', $lcf_params{$_}); $widget{"lcf_$_"} -> configure(-validate=>'key'); }; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $widget{"lcf_e0val$i"} -> configure(-state=>'normal'); $widget{"lcf_e0$i"} -> configure(-state=>'normal'); }; $widget{lcf_linear} -> configure(-state=>'disabled'); $widget{lcf_e0all} -> configure(-state=>'normal'); $widget{lcf_operations} -> entryconfigure(7, -state=>'disabled', -style=>$lcf_params{disabled_style}); lcf_reset(\%lcf_params,1); lcf_quickplot_e(\%lcf_params); }) -> pack(-side=>'left', -anchor=>'n'); $frame -> Radiobutton(-text=>'chi(k)', -selectcolor=>$config{colors}{single}, -value=>'k', -variable=>\$lcf_params{fitspace}, -command=>sub{ $lcf_params{fitmin_k} = $groups{$current}->{lcf_fitmin_k} || $config{linearcombo}{fitmin_k}; $lcf_params{fitmax_k} = $groups{$current}->{lcf_fitmax_k} || $config{linearcombo}{fitmax_k}; $groups{$current}->MAKE(lcf_fitspace => $lcf_params{fitspace}, lcf_fitmin => $lcf_params{fitmin_k}, lcf_fitmax => $lcf_params{fitmax_k}); foreach (qw(fitmin fitmax)) { $lcf_params{$_} = $lcf_params{$_."_k"}; $widget{"lcf_$_"} -> configure(-validate=>'none'); $widget{"lcf_$_"} -> delete(0, 'end'); $widget{"lcf_$_"} -> insert('end', $lcf_params{$_}); $widget{"lcf_$_"} -> configure(-validate=>'key'); }; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $widget{"lcf_e0val$i"} -> configure(-state=>'disabled'); $widget{"lcf_e0$i"} -> configure(-state=>'disabled'); }; $widget{lcf_linear} -> configure(-state=>'disabled'); $widget{lcf_e0all} -> configure(-state=>'disabled'); $widget{lcf_operations} -> entryconfigure(7, -state=>'normal', -style=>$lcf_params{normal_style}); lcf_reset(\%lcf_params,1); lcf_quickplot_k(\%lcf_params); }) -> pack(-side=>'left', -anchor=>'n'); $widget{lcf_difference} = $frame -> Checkbutton(-text=>'Plot difference?', -selectcolor=>$config{colors}{single}, -width=>15, -anchor=>'w', -variable=>\$lcf_params{difference}) -> pack(-side=>'right', -anchor=>'w'); ## this is a spacer frame which pushes all the widgets to the top ## $lcf -> Frame(-background=>$config{colors}{darkbackground}) ## -> pack(-side=>'bottom', -expand=>1, -fill=>'both'); ## at the bottom of the frame, there are full width buttons for ## returning to the main view and for going to the appropriate ## document section $lcf -> Button(-text=>'Return to the main window', @button_list, -background=>$config{colors}{background2}, -activebackground=>$config{colors}{activebackground2}, -command=>sub{$groups{$current}->dispose("unguess\n", $dmode); $values_menubutton -> menu -> entryconfigure(17, -state=>'normal'); # purge lcf $right_values -> menu -> entryconfigure(17, -state=>'normal'); #$groups{$current}->dispose("erase \@group l___cf\n"); &reset_window($lcf, "linear combination fitting", \@save); }) -> pack(-side=>'bottom', -fill=>'x'); ## help button $lcf -> Button(-text=>'Document section: Linear combination fitting', @button_list, -command=>sub{pod_display("analysis::lcf.pod")}) -> pack(-side=>'bottom', -fill=>'x', -pady=>4); my $notebook = $lcf ->NoteBook(-background=>$config{colors}{background}, -backpagecolor=>$config{colors}{background}, -inactivebackground=>$config{colors}{inactivebackground}, #-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{small}, ) -> pack(-side=>'top', -fill =>'both', -expand=>1, -padx=>4, -pady=>4); $widget{lcf_notebook} = $notebook; my ($buttonframe, $st, $re, $co); $st = $notebook -> add('standards', -label=>'Standards spectra', -anchor=>'center', #-raisecmd=>sub{$buttonframe->pack(-in=>$st)} ); $re = $notebook -> add('results', -label=>'Fit results', -anchor=>'center', #-raisecmd=>sub{$buttonframe->pack(-in=>$re)} ); $co = $notebook -> add('combinatorics', -label=>'Combinatorics', -anchor=>'center', -state=>'disabled', #-raisecmd=>sub{$buttonframe->packForget} ); $widget{lcf_notebook} -> pageconfigure('combinatorics', -state=>'normal') if (exists $lcf_data{$current}); my $outerframe = $st -> Frame() -> pack(-side=>'bottom', -fill=>'both', -expand=>1, -padx=>2, -pady=>0, -anchor=>'s'); ## frame with control buttons $buttonframe = $outerframe -> LabFrame(-label=>'Operations', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop',) -> pack(-side=>'right', -fill=>'both', -expand=>1, -padx=>2, -pady=>4, -anchor=>'s'); $widget{lcf_operations} = $buttonframe ->Scrolled('HList', -scrollbars => 'oe', -background => $config{colors}{background}, -selectmode => 'single', -selectbackground => $config{colors}{activebackground}, -highlightcolor => $config{colors}{background}, -browsecmd => sub{lcf_multiplexer(\%lcf_params)}, ) -> pack(-fill=>'both', -expand=>1); $widget{lcf_operations} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); BindMouseWheel($widget{lcf_operations}); my $t = $buttonframe->Subwidget("label"); my @bold = (-foreground => $config{colors}{marked},); my @normal = (-foreground => $config{colors}{activehighlightcolor},); $t -> bind("<Any-Enter>", sub {shift->configure(@bold)}); $t -> bind("<Any-Leave>", sub {shift->configure(@normal)}); $t -> bind('<ButtonPress-1>' => sub{Echo("Clicking on an entries in the operations list will perform the function described.")}); $lcf_params{normal_style} = $widget{lcf_operations} -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{foreground}); $lcf_params{disabled_style} = $widget{lcf_operations} -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{disabledforeground}); $widget{lcf_operations} -> add(1, -itemtype =>'text', -text =>'Fit this group', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(2, -itemtype =>'text', -text =>'Fit all combinations', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(3, -itemtype =>'text', -text =>'Fit marked groups', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(4, -itemtype =>'text', -text =>'Write a report', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(5, -itemtype =>'text', -text =>'Marked fits report', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(6, -itemtype =>'text', -text =>'Plot data + sum', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(7, -itemtype =>'text', -text =>'Plot data + sum in R', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(8, -itemtype =>'text', -text =>'Make fit group', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(9, -itemtype =>'text', -text =>'Make difference group', -state => 'disabled', -style => $lcf_params{disabled_style}, ); $widget{lcf_operations} -> add(10, -itemtype =>'text', -text =>'Set params, all groups', -state => 'normal', -style => $lcf_params{normal_style}, ); $widget{lcf_operations} -> add(11, -itemtype =>'text', -text =>'Set params, marked groups', -state => 'normal', -style => $lcf_params{normal_style}, ); $widget{lcf_operations} -> add(12, -itemtype =>'text', -text =>'Reset', -state => 'normal', -style => $lcf_params{normal_style}, ); $frame = $buttonframe -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -padx=>0); ## frame with options $frame = $outerframe -> LabFrame(-label=>'Options', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop',) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2, -pady=>4, -anchor=>'s'); $widget{lcf_linear} = $frame -> Checkbutton(-text=>'Add a linear term after e0', -selectcolor=>$config{colors}{single}, -variable=>\$lcf_params{linear}) -> pack(-side=>'top', -padx=>2, -anchor=>'w'); $widget{lcf_nonneg} = $frame -> Checkbutton(-text=>'Weights between 0 & 1', -selectcolor=>$config{colors}{single}, -variable=>\$lcf_params{nonneg}) -> pack(-side=>'top', -padx=>2, -anchor=>'w'); $widget{lcf_100} = $frame -> Checkbutton(-text=>'Force weights to sum to 1', -selectcolor=>$config{colors}{single}, -variable=>\$lcf_params{100}) -> pack(-side=>'top', -padx=>2, -anchor=>'w'); $widget{lcf_e0all} = $frame -> Checkbutton(-text=>'All standards use same e0', -selectcolor=>$config{colors}{single}, -variable=>\$lcf_params{e0all}, -command=>sub{ foreach my $i (1 .. $config{linearcombo}{maxspectra}) { if ($lcf_params{e0all}) { $widget{"lcf_e0$i"} -> select; $widget{"lcf_e0$i"} -> configure(-state=>'disabled'); } else { $widget{"lcf_e0$i"} -> configure(-state=>'normal'); }; }; }) -> pack(-side=>'top', -padx=>2, -anchor=>'w'); $frame -> Button(-text=>'Use marked groups', @button_list, -borderwidth=>1, -command=>[\&lcf_use_marked, \%lcf_params]) -> pack(-side=>'top', -fill=>'x', -padx=>2, -anchor=>'w'); my $ff = $frame -> Frame() -> pack(-side=>'top', -padx=>2, -anchor=>'w'); $ff -> Label(-text=>"Add noise") -> pack(-side=>'left', -padx=>2); $widget{lcf_noise} = $ff -> Entry(-width => 7, -textvariable => \$lcf_params{noise}, -validate => 'none', -validatecommand => [\&set_variable, 'lcf_noise'] ) -> pack(-side=>'left'); $ff -> Label(-text=>" to data") -> pack(-side=>'left', -padx=>2); $ff = $frame -> Frame() -> pack(-side=>'top', -padx=>2, -anchor=>'w'); $ff -> Label(-text=>"Use at most") -> pack(-side=>'left', -padx=>2); $widget{lcf_maxstan} = $ff -> NumEntry(-orient => 'horizontal', -minvalue => 2, -maxvalue => $config{linearcombo}{maxspectra}, -textvariable => \$lcf_params{maxstan}, -width=>3) -> pack(-side=>'left'); $ff -> Label(-text=>" standards") -> pack(-side=>'left', -padx=>2); $widget{lcf_maxfit} = $frame -> Label(-font=>$config{fonts}{smbold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -padx=>2, -anchor=>'center', -fill=>'x'); ## frame containing the grid of widgets for selecting the ## standards spectra $frame = $st -> Scrolled('HList', -scrollbars => 'oe', -header => 1, -columns => 6, -borderwidth => 0, -relief => 'flat', -highlightcolor => $config{colors}{background},) -> pack(-side=>'top', -fill =>'both', -padx=>4, -pady=>4); BindMouseWheel($frame); #($frame->children)[2] -> configure(-highlightcolor=>$config{colors}{background}); #foreach (($frame->children)[2]->configure) {no warnings; no strict; print join(" ", @$_), $/}; $frame -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); my $style = $frame -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{activehighlightcolor}); $frame -> headerCreate(0, -text=>" ", -style=>$style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $frame -> headerCreate(1, -text=>"Standards", -style=>$style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $frame -> headerCreate(2, -text=>"weight", -style=>$style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $frame -> headerCreate(3, -text=>"e0", -style=>$style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $frame -> headerCreate(4, -text=>"fit?", -style=>$style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $frame -> headerCreate(5, -text=>"req.", -style=>$style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $lcf_params{req} = $groups{$current}->{"lcf_req"} || q{}; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $lcf_params{"standard$i"} = $groups{$current}->{"lcf_standard$i"} || 'None'; $lcf_params{"e0$i"} = $groups{$current}->{"lcf_e0$i"} || $config{linearcombo}{fite0}; $lcf_params{"e0val$i"} = $groups{$current}->{"lcf_e0val$i"} || 0; $lcf_params{"value$i"} = $groups{$current}->{"lcf_value$i"} || 0; $frame -> add($i); $frame -> itemCreate($i, 0, -itemtype=>'text', -text=>$i, -style=>$style); $widget{"lcf_standard_list$i"} = $frame -> BrowseEntry(-variable => \$lcf_params{"standard_lab$i"}, @browseentry_list, -width=>18, -browsecmd => sub { my $text = $_[1]; my $this = $1 if ($text =~ /^(\d+):/); Echo("Failed to match in browsecmd. Yikes! Complain to Bruce."), return unless ($this or ($this eq '0')); #$this -= 1; $lcf_params{"standard$i"}=$lcf_params{keys}->[$this]; $groups{$current} -> MAKE("lcf_standard$i" => $lcf_params{keys}->[$this], "lcf_standard_lab$i" => $lcf_params{"standard_lab$i"}); if ($this == 0) { # select None $lcf_params{"standard$i"} = "None"; $lcf_params{"standard_lab$i"} = "0: None"; $lcf_params{"value$i"} = 0; $lcf_params{"e0$i"} = 0; $lcf_params{"e0val$i"} = 0; $lcf_params{"delta_value$i"} = 0; $lcf_params{"delta_e0val$i"} = 0; $groups{$current} -> MAKE("lcf_value$i" => 0, "lcf_e0$i" => 0, "lcf_e0val$i" => 0, "lcf_delta_value$i" => 0, "lcf_delta_e0val$i" => 0, ); }; &lcf_initialize(\%lcf_params, 2); }); $widget{"lcf_standard_list$i"} -> insert("end", "0: None"); my $j = 1; foreach my $s (@keys) { next if ($s eq 'None'); $groups{$s}->MAKE(lcf_menu_label => "$j: $groups{$s}->{label}"); $widget{"lcf_standard_list$i"} -> insert("end", "$j: $groups{$s}->{label}"); ++$j; }; ## make sure menu labels are up to date my $label = ""; ($label = $groups{$groups{$current}->{"lcf_standard$i"}}->{lcf_menu_label}) if (exists $groups{$current}->{"lcf_standard$i"}); $lcf_params{"standard_lab$i"} = $label || '0: None'; $frame -> itemCreate($i, 1, -itemtype=>'window', -widget=>$widget{"lcf_standard_list$i"}); my $en = $frame -> Entry(-width=>6, -textvariable=>\$lcf_params{"value$i"}); $frame -> itemCreate($i, 2, -itemtype=>'window', -widget=>$en); $widget{"lcf_e0val$i"} = $frame -> Entry(-width=>6, #-state=>($lcf_params{"e0$i"}) ? 'normal' : 'disabled', -textvariable=>\$lcf_params{"e0val$i"}); $frame -> itemCreate($i, 3, -itemtype=>'window', -widget=>$widget{"lcf_e0val$i"}); $widget{"lcf_e0$i"} = $frame -> Checkbutton(-variable=>\$lcf_params{"e0$i"}, -selectcolor=>$config{colors}{single}, #-command=>sub{$widget{"lcf_e0val$i"}->configure(-state=>($lcf_params{"e0$i"})?'normal':'disabled')}, ); $frame -> itemCreate($i, 4, -itemtype=>'window', -widget=>$widget{"lcf_e0$i"}); $widget{"lcf_req$i"} = $frame -> Radiobutton(-variable=>\$lcf_params{req}, -value=>$i, -selectcolor=>$config{colors}{single}, #-command=>sub{$widget{"lcf_e0val$i"}->configure(-state=>($lcf_params{"e0$i"})?'normal':'disabled')}, ); $frame -> itemCreate($i, 5, -itemtype=>'window', -widget=>$widget{"lcf_req$i"}); }; ## a place to write information after the fit is finished $frame = $re -> Frame() -> pack(-side=>'top', -fill=>'both', -padx=>4, -expand=>1); $widget{lcf_text} = $frame -> Scrolled("ROText", -scrollbars=>'osoe', -wrap=>'none', -height=>1, -width=>40, -font=>$config{fonts}{fixed}) -> pack(-fill=>'both', -expand=>1); disable_mouse3($widget{lcf_text}->Subwidget('rotext')); $widget{lcf_text} -> Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widget{lcf_text} -> Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widget{lcf_text} -> tagConfigure("text", -font=>$config{fonts}{fixedsm}); my $smbold = $config{fonts}{smbold}; my $red = $config{colors}{single}; $widget{lcf_text} -> tagConfigure('error', -lmargin1 => 4, -font => $smbold, -foreground => $red, -background => 'white'); $frame = $buttonframe -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -fill=>'x', -padx=>0); ## table for selecting a fit from the combinatorial fits $widget{lcf_combo_group} = $co -> Label(-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{smbold}) -> pack(-side=>'top', -fill=>'x'); $widget{lcf_select_table} = $co -> Scrolled("HList", -columns => 3, -header => 1, -height => 1, -scrollbars => 'osoe', -background => $config{colors}{background}, -selectbackground=> $config{colors}{current}, ) -> pack(-side=>'top', -fill=>'both', -expand=>1); BindMouseWheel($widget{lcf_select_table}); $widget{lcf_select_table} -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widget{lcf_select_table} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widget{lcf_select_table}->bind('<ButtonPress-3>',\&lcf_post_menu); my $header_style = $widget{lcf_select_table} -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{activehighlightcolor}); $widget{lcf_select_table} -> headerCreate(0, -text=>"Standards", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $widget{lcf_select_table} -> headerCreate(1, -text=>"R-factor", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $widget{lcf_select_table} -> headerCreate(2, -text=>"Reduced chi-square", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); ## table for displaying the results from a selected fit my $lf = $co -> LabFrame(-label => 'Results for the selected fit', -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-fill=>'both', -expand=>1); $widget{lcf_result_table} = $lf -> Scrolled("HList", -columns => 4, -header => 1, -height => 4, -scrollbars => 'osoe', -background => $config{colors}{background}, -selectbackground => $config{colors}{background}, ) -> pack(-side=>'top', -fill=>'both', -expand=>1); BindMouseWheel($widget{lcf_result_table}); $widget{lcf_result_table} -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widget{lcf_result_table} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $header_style = $widget{lcf_result_table} -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{activehighlightcolor}); $widget{lcf_result_table} -> headerCreate(0, -text=>"#", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $widget{lcf_result_table} -> headerCreate(1, -text=>"Standard", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $widget{lcf_result_table} -> headerCreate(2, -text=>"Weight", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); $widget{lcf_result_table} -> headerCreate(3, -text=>"E0", -style=>$header_style, -headerbackground=>$config{colors}{background}, -borderwidth => 1,); ## $frame = $co -> Frame() -> pack(-fill=>'both', -side=>'bottom'); ## $frame -> Button(-text=>'Make groups of all fits', ## @button_list, ## -width=>1, ## -command=>sub{Echo("Nothin' yet.")}) ## -> pack(-side=>'left', -fill=>'x', -expand=>1); $lf -> Button(-text=>'Write CSV report for all fits', @button_list, -width=>1, -command=>\&lcf_csv_report) -> pack(-side=>'left', -fill=>'x', -expand=>1); ## and finally.... &lcf_initialize(\%lcf_params, 1); $top -> Busy; $groups{$current}->{lcf_fitspace} ||= 'e'; $groups{$current}->{lcf_fitmin} ||= ($groups{$current}->{lcf_fitspace} eq 'k') ? $config{linearcombo}{fitmin_k} : $config{linearcombo}{fitmin}; $groups{$current}->{lcf_fitmax} ||= ($groups{$current}->{lcf_fitspace} eq 'k') ? $config{linearcombo}{fitmax_k} : $config{linearcombo}{fitmax}; ## plot the current group if ($lcf_params{fitspace} =~ '[de]') { $lcf_params{fitmin} = ($groups{$current}->{lcf_fitspace} =~ '[de]') ? $groups{$current}->{lcf_fitmin} : $config{linearcombo}{fitmin}; $lcf_params{fitmax} = ($groups{$current}->{lcf_fitspace} =~ '[de]') ? $groups{$current}->{lcf_fitmax} : $config{linearcombo}{fitmax}; lcf_quickplot_e(\%lcf_params); } else { $lcf_params{fitmin} = ($groups{$current}->{lcf_fitspace} eq 'k') ? $groups{$current}->{lcf_fitmin} : $config{linearcombo}{fitmin_k}; $lcf_params{fitmax} = ($groups{$current}->{lcf_fitspace} eq 'k') ? $groups{$current}->{lcf_fitmax} : $config{linearcombo}{fitmax_k}; lcf_quickplot_k(\%lcf_params); $widget{lcf_operations} -> entryconfigure(7, -state=>'normal', -style=>$lcf_params{normal_style}); }; if (exists $lcf_data{$current}) { my @list = $lcf_data{$current}{results}->[0]; $lcf_params{rfact} = $list[1]; $lcf_params{chisqr} = $list[2]; $lcf_params{chinu} = $list[3]; $lcf_params{nvarys} = $list[4]; $lcf_params{ndata} = $list[5]; lcf_display(); }; if (exists $groups{$current}->{lcf_fit} and $groups{$current}->{lcf_fit}) { lcf_results(\%lcf_params); $widget{lcf_operations} -> entryconfigure(4, -state=>'normal', -style=>$$hash_pointer{normal_style}); }; &lcf_initialize(\%lcf_params, 1); $widget{lcf_fitmin} -> insert(0, $$hash_pointer{fitmin}); $widget{lcf_fitmin} -> configure(-validate=>"key"); $widget{lcf_fitmax} -> insert(0, $$hash_pointer{fitmax}); $widget{lcf_fitmax} -> configure(-validate=>"key"); $widget{lcf_noise} -> configure(-validate=>"key"); $top -> Unbusy; $top -> update; }; sub lcf_set_variable { my ($k, $entry, $prop) = (shift, shift, shift); ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*-$/) and return 1; # error checking ... ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; my $param = substr($k,4); $$hash_pointer{$param} = $entry; $groups{$current} -> MAKE($k=>$entry); if ($param =~ /fitm(ax|in)/) { my $kk = ($$hash_pointer{fitspace} eq 'k') ? $param."_k" : $param."_e"; $$hash_pointer{$kk} = $entry; $groups{$current} -> MAKE("lcf_$kk"=>$entry); }; project_state(0); return 1; }; sub lcf_multiplexer { my $lcf_params_ref = $_[0]; my $pick = $widget{lcf_operations} -> selectionGet; ($pick = $pick->[0]) if (ref($pick) =~ /ARRAY/); # Tk 800 returns a scalar # Tk 804 returns an array ref SWITCH: { lcf_fit($lcf_params_ref, 1), last SWITCH if ($pick == 1); lcf_combinatorics($lcf_params_ref), last SWITCH if ($pick == 2); lcf_marked($lcf_params_ref), last SWITCH if ($pick == 3); lcf_report(), last SWITCH if ($pick == 4); lcf_save_marked_report(), last SWITCH if ($pick == 5); lcf_plot($lcf_params_ref), last SWITCH if ($pick == 6); lcf_plot_r($lcf_params_ref), last SWITCH if ($pick == 7); lcf_group($lcf_params_ref, 'fit'), last SWITCH if ($pick == 8); lcf_group($lcf_params_ref, 'diff'), last SWITCH if ($pick == 9); lcf_constrain("all"), last SWITCH if ($pick == 10); lcf_constrain("marked"), last SWITCH if ($pick == 11); lcf_reset($lcf_params_ref, 0), last SWITCH if ($pick == 12); }; $widget{lcf_operations} -> selectionClear; $widget{lcf_operations} -> anchorClear; }; sub lcf_quickplot { my $rlp = $_[0]; if ($$rlp{fitspace} eq 'k') { $$rlp{fitmin_k} = $$rlp{fitmin}; $$rlp{fitmax_k} = $$rlp{fitmax}; } else { $$rlp{fitmin_e} = $$rlp{fitmin}; $$rlp{fitmax_e} = $$rlp{fitmax}; }; lcf_quickplot_k($rlp), return if ($$rlp{fitspace} eq 'k'); lcf_quickplot_e($rlp); }; sub lcf_quickplot_e { my $rlp = $_[0]; Error("\"$groups{$current}->{label}\" cannot be plotted in energy."), return if ($groups{$current}->{is_chi} or $groups{$current}->{is_rsp} or $groups{$current}->{is_qsp}); my $how = ($$rlp{fitspace} eq 'e') ? 'emn' : 'emnd'; $groups{$current}->plotE($how, $dmode, \%plot_features, \@indicator); my ($emin, $emax) = ($$rlp{enot}+$$rlp{fitmin}, $$rlp{enot}+$$rlp{fitmax}); my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; my $sets = "set(l___cf.x = $current.energy+$groups{$current}->{bkg_eshift},\n"; if ($$rlp{fitspace} eq 'd') { $sets .= " l___cf.y = deriv($current.norm)/deriv($current.energy)+$groups{$current}->{plot_yoffset})"; } else { $sets .= " l___cf.y = $current.$suff+$groups{$current}->{plot_yoffset})"; }; $groups{$current}->dispose($sets, $dmode); my @x = Ifeffit::get_array("l___cf.x"); my @y = Ifeffit::get_array("l___cf.y"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$current}->{bkg_e0}); $groups{$current}->plot_vertical_line($emin, $ymin, $ymax, $dmode, "fit range", 0); $groups{$current}->plot_vertical_line($emax, $ymin, $ymax, $dmode, "", 0); $last_plot='e'; $plotsel -> raise('e'); }; sub lcf_quickplot_k { my $rlp = $_[0]; Error("\"$groups{$current}->{label}\" cannot be plotted in k."), return if ($groups{$current}->{is_xanes} or $groups{$current}->{is_rsp} or $groups{$current}->{is_qsp}); $groups{$current}->plotk('kw', $dmode, \%plot_features, \@indicator); my ($kmin, $kmax) = ($$rlp{fitmin}, $$rlp{fitmax}); ##my ($kw, $group) = ($groups{$current}->{fft_kw}, $groups{$current}->{group}); my ($kw, $group, $yoff) = ($plot_features{kw}, $groups{$current}->{group}, $groups{$current}->{plot_yoffset}); my @x = Ifeffit::get_array("$group.k"); $groups{$current}->dispose("set(l___cf.kw = $group.chi*$group.k^$kw)", $dmode); my @y = Ifeffit::get_array("l___cf.kw"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'k', 0); $ymin = $ymin*1.05 + $yoff; $ymax = $ymax*1.05 + $yoff; $groups{$current}->plot_vertical_line($kmin, $ymin, $ymax, $dmode, "fit range", 0); $groups{$current}->plot_vertical_line($kmax, $ymin, $ymax, $dmode, "", 0); $last_plot='k'; $plotsel -> raise('k'); }; ## need to verify that the current group is not one of the standards ## selected in the standards grid. also need to count the number of ## standards for the sake of the initial guesses for the weights sub lcf_initialize { my ($rlp, $reset) = @_; my $n = 0; my $unknown_stan = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $$rlp{"delta_value$i"} = 0; next unless exists($$rlp{"standard$i"}); ++$n if ($$rlp{"standard$i"} ne 'None'); ++$unknown_stan if ($$rlp{"standard$i"} eq $current); }; if ($reset == 1) { foreach my $i (1 .. $config{linearcombo}{maxspectra}) { if (exists $groups{$current}->{"lcf_value$i"}) { $$rlp{"value$i"} = $groups{$current}->{"lcf_value$i"}; } else { $$rlp{"value$i"} = ($$rlp{"standard$i"} eq 'None') ? 0 : sprintf("%.3f", 1/$n); }; }; } elsif ($reset == 2) { foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $$rlp{"value$i"} = ($$rlp{"standard$i"} eq 'None') ? 0 : sprintf("%.3f", 1/$n); }; }; my $state = ($unknown_stan) ? 'disabled' : 'normal'; my $style = ($unknown_stan) ? $$rlp{disabled_style} : $$rlp{normal_style}; $widget{lcf_operations} -> entryconfigure(1, -state=>$state, -style=>$style); $widget{lcf_operations} -> entryconfigure(3, -state=>$state, -style=>$style); my $nn = ($$rlp{fitspace} eq 'k') ? 1 : 2; $widget{lcf_operations} -> entryconfigure(1, -state=>'disabled', -style=>$$rlp{disabled_style}) unless ($n>=$nn); $widget{lcf_operations} -> entryconfigure(2, -state=>$state, -style=>$style); $widget{lcf_operations} -> entryconfigure(2, -state=>'disabled', -style=>$$rlp{disabled_style}) unless ($n>=3); $widget{lcf_operations} -> entryconfigure(3, -state=>'disabled', -style=>$$rlp{disabled_style}) unless ($n>=$nn); $state = (exists $groups{$current}->{lcf_fit} and $groups{$current}->{lcf_fit}) ? 'normal' : 'disabled'; $style = (exists $groups{$current}->{lcf_fit} and $groups{$current}->{lcf_fit}) ? $$rlp{normal_style} : $$rlp{disabled_style}; $widget{lcf_operations} -> entryconfigure(4, -state=>$state, -style=>$style); $widget{lcf_operations} -> entryconfigure(5, -state=>'normal', -style=>$$rlp{normal_style}) if (-e $groups{"Default Parameters"}->find('athena', 'temp_lcf')); $state = ($n) ? 'normal' : 'disabled'; $style = ($n) ? $$rlp{normal_style} : $$rlp{disabled_style}; $widget{lcf_operations} -> entryconfigure(6, -state=>$state, -style=>$style); $widget{lcf_operations} -> entryconfigure(8, -state=>'disabled', -style=>$$rlp{disabled_style}); $widget{lcf_operations} -> entryconfigure(9, -state=>'disabled', -style=>$$rlp{disabled_style}); $widget{lcf_maxstan} -> configure(-state=>($unknown_stan) ? 'disabled' : 'normal'); $widget{lcf_maxstan} -> configure(-state=>'disabled') unless ($n>=3); $widget{lcf_linear} -> configure(-state=>'normal'); $widget{lcf_e0all} -> configure(-state=>'normal'); if ($$rlp{fitspace} eq 'k') { $widget{lcf_linear} -> configure(-state=>'disabled'); $widget{lcf_e0all} -> configure(-state=>'disabled'); } elsif ($$rlp{fitspace} eq 'd') { $widget{lcf_linear} -> configure(-state=>'disabled'); }; }; ## this multiplexes between the norm(E) and chi(k) fits sub lcf_fit { my $rlp = $_[0]; $groups{$current} -> dispose("set &status = 0\n", $dmode); ## need to clean up error bars from the last fit. this should be ## innocuous if those scalars do not exist in Ifeffit foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $groups{$current}->MAKE("lcf_delta_e0val$i" => 0, "lcf_delta_value$i" => 0, ); $groups{$current} -> dispose("erase delta_e$i delta_w$i delta_ww$i", $dmode); }; $groups{$current} -> dispose("erase delta_yint delta_slope", $dmode); $$rlp{fit_status} = 0; if ($$rlp{fitspace} eq 'k') { $$rlp{fitmin_k} = $$rlp{fitmin}; $$rlp{fitmax_k} = $$rlp{fitmax}; } else { $$rlp{fitmin_e} = $$rlp{fitmin}; $$rlp{fitmax_e} = $$rlp{fitmax}; }; $$rlp{fitting} = 1; SWITCH: { lcf_fit_k(@_), last SWITCH if ($$rlp{fitspace} eq 'k'); lcf_fit_e(@_); }; $$rlp{fitting} = 0; }; sub lcf_marked { my $rlp = $_[0]; my $start = $current; #foreach my $i (1 .. $config{linearcombo}{maxspectra}) { # $groups{$current} -> MAKE("lcf_standard$i" => $$rlp{"standard$i"}); # next if ($$rlp{"standard$i"} eq 'None'); # $groups{$current} -> MAKE("lcf_standard_lab$i" => $$rlp{"standard_lab$i"}, # "lcf_value$i" => $$rlp{"value$i"}, # "lcf_e0$i" => $$rlp{"e0$i"}, # "lcf_e0val$i" => $$rlp{"e0val$i"}, # ); #}; if ($config{linearcombo}{marked_query} eq 'set') { lcf_constrain("marked"); } elsif ($config{linearcombo}{marked_query} eq 'skip') { 1; ## do nothing } else { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You are about to do linear combination fits on the marked groups. Would you like to constrain the parameters of all marked groups to those of the current group?", -title => 'Athena: Constrain parameters for linear combination fit?', -buttons => ["Constrain", "Do not constrain", "Cancel fits"], -default_button => 'Constrain'); my $answer = $dialog->Show(); return if ($answer eq "Cancel fits"); lcf_constrain("marked") if ($answer eq "Constrain"); }; Echo("Fitting all marked groups ..."); $top -> Busy; unlink($groups{"Default Parameters"}->find('athena', 'temp_lcf')) if (-e $groups{"Default Parameters"}->find('athena', 'temp_lcf')); my $n_fits = 0; tie my $timer, 'Time::Stopwatch'; foreach my $g (&sorted_group_list) { next unless $marked{$g}; my $is_ok = 1; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $is_ok = 0 if ($g eq $$rlp{"standard$i"}); }; next unless $is_ok; ++$n_fits; set_properties(0, $g, 0); lcf_fit($rlp); }; my $elapsed = $timer; undef $timer; $elapsed = sprintf("%d fits in %.0f min, %.0f sec", $n_fits, $elapsed/60, $elapsed%60); lcf_marked_report(); set_properties(0, $start,0); $widget{lcf_operations} -> entryconfigure(5, -state=>'normal', -style=>$$rlp{normal_style}); Echo("Fitting all marked groups ... done! ($elapsed)"); $top -> Unbusy; }; sub lcf_fit_e { my $rlp = $_[0]; my $plot = $_[1]; my $bg = $config{colors}{background}; $widget{lcf_maxfit} -> configure(-foreground=>'black', -background=>$bg, -text=>"") unless $$rlp{doing_combinatorics}; my $abort = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); my $this = $$rlp{"standard$i"}; ++$abort if $groups{$this}->{is_chi}; }; Error("Fit aborted! One or more of your standards cannot be plotted in energy."), return if $abort; my $how = ($$rlp{fitspace} eq 'e') ? 'norm(E)' : 'deriv(E)'; Echo("Linear combination fitting $groups{$current}->{label} in $how ... "); my $is_busy = grep (/Busy/, $top->bindtags); $top -> Busy unless $is_busy; my $group = $groups{$current}->{group}; my $eshift = $groups{$current}->{bkg_eshift}; $groups{$current}->dispatch_bkg($dmode) if $groups{$current}->{update_bkg}; my $command = "## performing linear combination fit in $how\nunguess\n"; $command .= "erase \@group l___cf\n"; my $define = "def l___cf.mix ="; push @{ $$rlp{deflist} }, "l___cf.mix"; $$rlp{filestring} = "linear combination in E of"; my @weights; my @which; $groups{$current}->dispose($command, $dmode); $command = ""; ## make the unknown data arrays lcf_arrays_e(1); ## make sure each standard is up-to-date with respect to ## normalization $$rlp{nstandards} = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); ++$$rlp{nstandards}; push @which, $i; my $this = $$rlp{"standard$i"}; $groups{$this}->dispatch_bkg($dmode) if $groups{$this}->{update_bkg}; $$rlp{filestring} .= " " . $$rlp{"standard_lab$i"}; }; ## the last standard needs to be handled slightly differently my $last = pop @which; ## interpolate each standard onto the grid of the unknown, guess a ## weight and (if requested) an e0 shift. make sure to use the ## flattened spectrum if appropriate foreach my $j (@which) { my $this = $$rlp{"standard$j"}; my $esh = sprintf("%.3f",$groups{$this}->{bkg_eshift}); my $suff = ($groups{$this}->{bkg_flatten}) ? 'flat' : 'norm'; ($suff = 'norm') if ($$rlp{fitspace} eq 'd'); $command .= "# $this is $groups{$this}->{label}\n"; if ($$rlp{e0all}) { if ($j == $which[0]) { $command .= "guess e$j = " . $$rlp{"e0val$j"} . "\n"; } else { $command .= "def e$j = e$which[0]\n"; push @{ $$rlp{deflist} }, "e$j"; }; } else { if ($$rlp{"e0$j"}) { $command .= "guess e$j = " . $$rlp{"e0val$j"} . "\n"; } else { $command .= "set e$j = " .$$rlp{"e0val$j"} . "\n"; }; }; my $function = ($$rlp{fitspace} eq 'd') ? "deriv($this.$suff)/deriv($this.energy)" : "$this.$suff"; if ($$rlp{nonneg}) { $command .= "guess ww$j = " . $$rlp{"value$j"} . "\n"; $command .= "def w$j = max(0,min(ww$j,1))\n"; push @{ $$rlp{deflist} }, "w$j"; $command .= "def l___cf.$j = abs(w$j)*splint($this.energy+e$j+$esh, $function, l___cf.energy)\n"; push @{ $$rlp{deflist} }, "l___cf.$j"; } else { $command .= "guess w$j = " . $$rlp{"value$j"} . "\n"; $command .= "def l___cf.$j = w$j*splint($this.energy+e$j+$esh, $function, l___cf.energy)\n"; push @{ $$rlp{deflist} }, "l___cf.$j"; }; $define .= " l___cf.$j +"; push @weights, "w$j"; }; ## do the same for the last spectrum, except def its weight to be ## one minus the sum of all the rest of the weights my $this = $$rlp{"standard$last"}; my $esh = sprintf("%.3f",$groups{$this}->{bkg_eshift}); my $suff = ($groups{$this}->{bkg_flatten}) ? 'flat' : 'norm'; ($suff = 'norm') if ($$rlp{fitspace} eq 'd'); my @www = ($$rlp{nonneg}) ? map { "abs(".$_.")" } @weights : @weights; $command .= "# $this is $groups{$this}->{label}\n"; if ($$rlp{100}) { $command .= "def w$last = max(0, 1 - (" . join("+", @weights) . "))\n"; push @{ $$rlp{deflist} }, "w$last"; } else { if ($$rlp{nonneg}) { $command .= "guess ww$last = " . $$rlp{"value$last"} . "\n"; $command .= "def w$last = max(0,min(ww$last,1))\n"; push @{ $$rlp{deflist} }, "w$last"; } else { $command .= "guess w$last = " . $$rlp{"value$last"} . "\n"; }; }; push @weights, "w$last"; if ($$rlp{e0all}) { $command .= "def e$last = e$which[0]\n"; push @{ $$rlp{deflist} }, "e$last"; } elsif ($$rlp{"e0$last"}) { $command .= "guess e$last = " . $$rlp{"e0val$last"} ."\n"; } else { $$rlp{"e0val$last"} ||= 0; $command .= "set e$last = " . $$rlp{"e0val$last"} ."\n"; }; my $function = ($$rlp{fitspace} eq 'd') ? "deriv($this.$suff)/deriv($this.energy)" : "$this.$suff"; $command .= "def l___cf.$last = w$last*splint($this.energy+e$last+$esh, $function, l___cf.energy)\n"; push @{ $$rlp{deflist} }, "l___cf.$last"; $define .= " l___cf.$last"; ## add a line to the fitting function, if requested. the line ## should only be applied after e0, so use a step function if (($$rlp{fitspace} eq 'e') and $$rlp{linear}) { $command .= "step l___cf.energy $groups{$current}->{bkg_eshift} $groups{$current}->{bkg_e0} l___cf.theta\n"; #$command .= "step $group.energy $$rlp{fitmin} $group.theta\n"; $command .= "guess slope=0\nguess yint=0\n"; $define .= " + l___cf.theta*(yint + slope*l___cf.energy)"; }; $define .= "\n"; $command .= $define; ## def the residual array and minimize my ($emin, $emax) = ($$rlp{enot}+$$rlp{fitmin}, $$rlp{enot}+$$rlp{fitmax}); $command .= "def l___cf.resid = l___cf.mix - l___cf.data\n"; push @{ $$rlp{deflist} }, "l___cf.resid"; $command .= "minimize(l___cf.resid, x=l___cf.energy, xmin=$emin, xmax=$emax)\n"; $groups{$current}->dispose($command, $dmode); # if ($$rlp{nonneg}) { # foreach my $w (@weights) { # $groups{$current}->dispose("set $w = abs($w)\n", $dmode); # }; # }; ## store the fit results in the object $$rlp{fit_status} = lcf_values($rlp); $groups{$current}->MAKE(lcf_fit => 1, lcf_fitspace => $$rlp{fitspace}, lcf_fit_status => $$rlp{fit_status}, lcf_linear => $$rlp{linear}, lcf_nonneg => $$rlp{nonneg}, lcf_100 => $$rlp{100}, lcf_e0all => $$rlp{e0all}, lcf_slope => $$rlp{slope}, lcf_yint => $$rlp{yint}, lcf_delta_slope => $$rlp{delta_slope}, lcf_delta_yint => $$rlp{delta_yint}, lcf_fitmin => $$rlp{fitmin}, lcf_fitmax => $$rlp{fitmax},); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $groups{$current}->MAKE("lcf_standard$i" => $$rlp{"standard$i"}); next if ($$rlp{"standard$i"} eq 'None'); $groups{$current}->MAKE("lcf_standard_lab$i" => $$rlp{"standard_lab$i"}, "lcf_e0$i" => $$rlp{"e0$i"}, "lcf_e0val$i" => $$rlp{"e0val$i"}, "lcf_delta_e0val$i" => $$rlp{"delta_e0val$i"}, "lcf_value$i" => $$rlp{"value$i"}, "lcf_delta_value$i" => $$rlp{"delta_value$i"}, ); }; project_state(0); ## write a report to the text box lcf_statistics($rlp); lcf_results($rlp) if ($plot); my $red = $config{colors}{single}; lcf_undef($rlp); ## plot the results lcf_plot_e($rlp) if $plot; ## and finish up $widget{lcf_operations} -> entryconfigure(4, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(8, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(9, -state=>'normal', -style=>$$rlp{normal_style}); Echo("Linear combination fitting $groups{$current}->{label} in norm(E) ... done!"); $top -> Unbusy unless $is_busy; }; sub lcf_fit_k { my $rlp = $_[0]; my $plot = $_[1]; my $bg = $config{colors}{background}; $widget{lcf_maxfit} -> configure(-foreground=>'black', -background=>$bg, -text=>"") unless $$rlp{doing_combinatorics}; my $abort = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); my $this = $$rlp{"standard$i"}; ++$abort if $groups{$this}->{is_xanes}; }; Error("Fit aborted! One or more of your standards cannot be plotted in k."), return if $abort; Echo("Linear combination fitting $groups{$current}->{label} in chi(k) ... "); $top -> Busy; my $group = $groups{$current}->{group}; ##my $kw = $groups{$current}->{fft_kw}; my $kw = $plot_features{kw}; $$rlp{kw} = $kw; $groups{$current}->dispatch_bkg($dmode) if $groups{$current}->{update_bkg}; my $command = "## performing linear combination fit in chi(k)\nunguess\n"; $command .= "erase \@group l___cf\n"; my $define = "def l___cf.mix ="; push @{ $$rlp{deflist} }, "l___cf.mix"; $$rlp{filestring} = "linear combination in k of"; my @weights; my @which; $groups{$current}->dispose($command, $dmode); $command = ""; lcf_arrays_k(1); ## make sure each standard is up-to-date with respect to ## normalization $$rlp{nstandards} = 0; my $smallest_kmax = 10000; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); ++$$rlp{nstandards}; push @which, $i; my $this = $$rlp{"standard$i"}; $groups{$this}->dispatch_bkg($dmode) if $groups{$this}->{update_bkg}; $$rlp{filestring} .= " " . $$rlp{"standard_lab$i"}; ## need to make sure that the fitting range is not beyond any of the data my @y = Ifeffit::get_array($this . ".k"); ($smallest_kmax = $y[$#y]) if ($y[$#y] < $smallest_kmax); }; ## the last standard needs to be handled slightly differently my $last = ($$rlp{nstandards} > 1) ? pop @which : q{}; ## guess a weight and (if requested) an e0 shift. add this to the mix foreach my $j (@which) { my $this = $$rlp{"standard$j"}; $command .= "# $this is $groups{$this}->{label}\n"; if ($$rlp{nonneg}) { $command .= "guess ww$j = " . $$rlp{"value$j"} . "\n"; $command .= ($last) ? "def w$j = max(0,min(ww$j,1))\n" : "def w$j = ww$j\n"; } else { $command .= "guess w$j = " . $$rlp{"value$j"} . "\n"; }; push @{ $$rlp{deflist} }, "w$j"; $command .= "def l___cf.$j = w$j*$this.chi*$this.k^$kw\n"; push @{ $$rlp{deflist} }, "l___cf.$j"; $define .= " l___cf.$j +"; push @weights, "w$j"; }; if ($last) { ## do the same for the last spectrum, except def its weight to be ## one minus the sum of all the rest of the weights my $this = $$rlp{"standard$last"}; my $suff = ($groups{$this}->{bkg_flatten}) ? 'flat' : 'norm'; my @www = ($$rlp{nonneg}) ? map { "abs(".$_.")" } @weights : @weights; $command .= "# $this is $groups{$this}->{label}\n"; if ($$rlp{100}) { $command .= "def w$last = max(0, 1 - (" . join("+", @weights) . "))\n"; } else { $command .= "guess ww$last = " . $$rlp{"value$last"} . "\n"; $command .= "def w$last = max(0,min(ww$last,1))\n"; }; $command .= "def l___cf.$last = w$last*$this.chi*$this.k^$kw\n"; push @{ $$rlp{deflist} }, "l___cf.$last", "w$last"; $define .= " l___cf.$last"; } else { $define =~ s/\+\s*$//; }; $define .= "\n"; $command .= $define; ## def the residual array and minimize my ($kmin, $kmax) = ($$rlp{fitmin}, $$rlp{fitmax}); ($kmax = $smallest_kmax - 0.01) if ($kmax > $smallest_kmax); $$rlp{fitmax} = $kmax; ##$command .= "def l___cf.resid = l___cf.mix - $group.chi*$group.k^$kw\n"; $command .= "def l___cf.resid = l___cf.mix - l___cf.data\n"; push @{ $$rlp{deflist} }, "l___cf.resid"; $command .= "minimize(l___cf.resid, x=$group.k, xmin=$kmin, xmax=$kmax)\n"; $groups{$current}->dispose($command, $dmode); # if ($$rlp{nonneg}) { # foreach my $w (@weights, "w$last") { # $groups{$current}->dispose("set $w = abs($w)\n", $dmode); # }; # }; ## store the fit results in the object $$rlp{fit_status} = lcf_values($rlp); $groups{$current}->MAKE(lcf_fit => 1, lcf_fitspace => 'k', lcf_fit_status => $$rlp{fit_status}, lcf_linear => $$rlp{linear}, lcf_nonneg => $$rlp{nonneg}, lcf_100 => $$rlp{100}, lcf_e0all => $$rlp{e0all}, lcf_slope => $$rlp{slope}, lcf_yint => $$rlp{yint}, lcf_kw => $$rlp{kw}, lcf_fitmin => $$rlp{fitmin}, lcf_fitmax => $$rlp{fitmax},); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $groups{$current}->MAKE("lcf_standard$i" => $$rlp{"standard$i"}); next if ($$rlp{"standard$i"} eq 'None'); $groups{$current}->MAKE("lcf_standard_lab$i" => $$rlp{"standard_lab$i"}, "lcf_value$i" => $$rlp{"value$i"}, "lcf_delta_value$i" => $$rlp{"delta_value$i"}, ); }; project_state(0); ## write a report to the text box lcf_statistics($rlp); lcf_results($rlp) if ($plot); my $last_error = 0; lcf_undef($rlp); lcf_plot_k($rlp) if ($plot); ## and finish up $widget{lcf_operations} -> entryconfigure(4, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(8, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(9, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(7, -state=>'normal', -style=>$$rlp{normal_style}); Echo("Linear combination fitting $groups{$current}->{label} in chi(k) ... done!"); $top -> Unbusy; }; sub lcf_values { my $rlp = $_[0]; my $last_error = 0; my $j = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); ++$j; $$rlp{"value$i"} = sprintf("%.3f", Ifeffit::get_scalar("w$i")); my $thiserr; if ($$rlp{nstandards} == 1) { if ($$rlp{nonneg}) { $thiserr = Ifeffit::get_scalar("delta_ww".$$rlp{nstandards}); } else { $thiserr = Ifeffit::get_scalar("delta_w".$$rlp{nstandards}); }; } elsif ($j eq $$rlp{nstandards}) { if ($$rlp{100}) { $thiserr = sqrt($last_error); } else { if ($$rlp{nonneg}) { $thiserr = Ifeffit::get_scalar("delta_ww".$$rlp{nstandards}); } else { $thiserr = Ifeffit::get_scalar("delta_w".$$rlp{nstandards}); }; }; } else { if ($$rlp{nonneg}) { $last_error += Ifeffit::get_scalar("delta_ww$i")**2; $thiserr = Ifeffit::get_scalar("delta_ww$i"); } else { $last_error += Ifeffit::get_scalar("delta_w$i")**2; $thiserr = Ifeffit::get_scalar("delta_w$i"); }; }; $$rlp{"delta_value$i"} = $thiserr; }; unless ($$rlp{fitspace} eq 'k') { foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); $$rlp{"e0val$i"} = sprintf("%.3f", Ifeffit::get_scalar("e$i")); $$rlp{"delta_e0val$i"} = sprintf("%.3f", Ifeffit::get_scalar("delta_e$i")); }; if ($$rlp{linear}) { $$rlp{slope} = Ifeffit::get_scalar("slope"); $$rlp{delta_slope} = Ifeffit::get_scalar("delta_slope"); $$rlp{yint} = Ifeffit::get_scalar("yint"); $$rlp{delta_yint} = Ifeffit::get_scalar("delta_yint"); } else { $$rlp{slope} = 0; $$rlp{delta_slope} = 0; $$rlp{yint} = 0; $$rlp{delta_yint} = 0; }; }; return Ifeffit::get_scalar('&status'); }; sub lcf_undef { my $rlp = $_[0]; $groups{$current}->dispose("## best not to leave defs lying around...", $dmode); foreach (@{ $$rlp{deflist} }) { $groups{$current}->dispose("set $_ = $_", $dmode); }; $$rlp{deflist} = (); }; sub lcf_plot { my $rlp = $_[0]; if ($$rlp{fitspace} eq 'k') { $$rlp{fitmin_k} = $$rlp{fitmin}; $$rlp{fitmax_k} = $$rlp{fitmax}; } else { $$rlp{fitmin_e} = $$rlp{fitmin}; $$rlp{fitmax_e} = $$rlp{fitmax}; }; lcf_plot_k($rlp), return if ($$rlp{fitspace} eq 'k'); lcf_plot_e($rlp); }; sub lcf_plot_e { my $rlp = $_[0]; Error("\"$groups{$current}->{label}\" cannot be plotted in energy."), return if ($groups{$current}->{is_chi} or $groups{$current}->{is_rsp} or $groups{$current}->{is_qsp}); my $how = ($$rlp{fitspace} eq 'e') ? 'norm(E)' : 'deriv(E)'; Echo("Plotting $groups{$current}->{label} + linear combination as $how ... "); $top -> Busy; my $linear = (($$rlp{slope} != 0) or ($$rlp{yint} != 0)); my $group = $groups{$current}->{group}; my $yoff = $groups{$current}->{plot_yoffset}; $groups{$current}->dispose("## Plotting linear combination of spectra as $how\n", $dmode); #($command .= "step $group.energy $groups{$current}->{bkg_e0} $group.theta\n") # if $linear; lcf_arrays_e(); ## plot 'em up $how = ($$rlp{fitspace} eq 'e') ? 'emn' : 'emnd'; $groups{$current}->plotE($how, $dmode, \%plot_features, \@indicator); #$groups{$current}->dispose($command, $dmode); my $color = $config{plot}{'c1'}; my $c = 1; if ($$rlp{noise} > 0 ) { $groups{$current}->dispose("plot(l___cf.energy, \"l___cf.data+$yoff\", key=\"data+noise\", style=lines, color=$color)\n", $dmode); $color = $config{plot}{'c2'}; ++$c; }; $groups{$current}->dispose("plot(l___cf.energy, \"l___cf.mix+$yoff\", key=\"linear combo.\", style=lines, color=$color)\n", $dmode); if ($$rlp{difference}) { ++$c; my $color = $config{plot}{'c'.$c}; my $key = 'difference'; $groups{$current}->dispose("plot(l___cf.energy, \"l___cf.diff+$yoff\", key=\"$key\", style=lines, color=$color)\n", $dmode); }; my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; $groups{$current}->dispose("set l___cf.x = $current.energy+$groups{$current}->{bkg_eshift}", $dmode); if ($$rlp{fitspace} eq 'd') { $groups{$current}->dispose("set l___cf.y = deriv($current.norm)/deriv($current.energy)+$groups{$current}->{plot_yoffset}", $dmode); } else { $groups{$current}->dispose("set l___cf.y = $current.$suff+$groups{$current}->{plot_yoffset}", $dmode); }; my @x = Ifeffit::get_array("l___cf.x"); my @y = Ifeffit::get_array("l___cf.y"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'e', $groups{$current}->{bkg_e0}); my $offset = 0; if ($$rlp{components}) { foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); ++$c; my $color = $config{plot}{'c'.$c}; ($offset = sprintf("%.4f", abs(($ymin-$yoff)*0.5*$c))) if ($$rlp{fitspace} eq 'd'); my $key = $groups{$$rlp{"standard$i"}}->{label}; $groups{$current}->dispose("plot(l___cf.energy, \"l___cf.$i-$offset+$yoff\", key=\"$key\", style=lines, color=$color)\n", $dmode); }; }; my ($emin, $emax) = ($$rlp{enot}+$$rlp{fitmin}, $$rlp{enot}+$$rlp{fitmax}); $groups{$current}->plot_vertical_line($emin, $ymin, $ymax, $dmode, "fit range", 0); $groups{$current}->plot_vertical_line($emax, $ymin, $ymax, $dmode, "", 0); $last_plot='e'; Echo("Plotting $groups{$current}->{label} + linear combination as norm(E) ... done!"); $top -> Unbusy; }; ## need to construct l___cf.mix anew... sub lcf_plot_k { Error("\"$groups{$current}->{label}\" cannot be plotted in k."), return if ($groups{$current}->{is_xanes} or $groups{$current}->{is_rsp} or $groups{$current}->{is_qsp}); Echo("Plotting $groups{$current}->{label} + linear combination as chi(k) ... "); $groups{$current}->dispose("## Plotting linear combination of spectra as chi(k)\n", $dmode); my $rlp = $_[0]; my $group = $groups{$current}->{group}; my $yoff = $groups{$current}->{plot_yoffset}; my ($kmin, $kmax) = ($$rlp{fitmin}, $$rlp{fitmax}); $groups{$current}->plotk('kw', $dmode, \%plot_features, \@indicator); lcf_arrays_k(0); my $color = $config{plot}{'c1'}; my $c = 1; if ($$rlp{noise} > 0 ) { $groups{$current}->dispose("plot($group.k, \"l___cf.data+$yoff\", key=\"data+noise\", style=lines, color=$color)\n", $dmode); $color = $config{plot}{'c2'}; ++$c; }; $groups{$current}->dispose("plot($group.k, \"l___cf.mix+$yoff\", key=\"linear combo.\", style=lines, color=$color)\n", $dmode); my @x = Ifeffit::get_array("$group.k"); ##$groups{$current}->dispose("set l___cf.y = $group.chi * $group.k**$groups{$current}->{fft_kw}"); $groups{$current}->dispose("set l___cf.y = $group.chi * $group.k**$plot_features{kw}", $dmode); my @y = Ifeffit::get_array("l___cf.y"); my ($ymin, $ymax) = Ifeffit::Group->floor_ceil(\@x, \@y, \%plot_features, 'k', 0); $ymin = $ymin*1.05 + $yoff; $ymax = $ymax*1.05 + $yoff; my $offset = 0; if ($$rlp{difference}) { ++$c; my $color = $config{plot}{'c'.$c}; my $key = 'difference'; $offset = sprintf("%.4f", abs(($ymin-$yoff)*0.5*$c)); $groups{$current}->dispose("plot($group.k, \"l___cf.resid-$offset+$yoff\", key=\"$key\", style=lines, color=$color)\n", $dmode); }; if ($$rlp{components}) { foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$rlp{"standard$i"} eq 'None'); ++$c; my $color = $config{plot}{'c'.$c}; my $key = $groups{$$rlp{"standard$i"}}->{label}; $offset = sprintf("%.4f", abs(($ymin-$yoff)*0.5*$c)); $groups{$current}->dispose("plot($group.k, \"l___cf.$i-$offset+$yoff\", key=\"$key\", style=lines, color=$color)\n", $dmode); }; }; $ymin = ($offset) ? $yoff - abs(($ymin-$yoff)*0.6*$c) : $ymin; $groups{$current}->plot_vertical_line($kmin, $ymin, $ymax, $dmode, "fit range", 0); $groups{$current}->plot_vertical_line($kmax, $ymin, $ymax, $dmode, "", 0); $last_plot='k'; Echo("Plotting $groups{$current}->{label} + linear combination as chi(k) ... done!"); }; sub lcf_plot_r { Echo("Plotting $groups{$current}->{label} + linear combination as |chi(R)| ... "); $groups{$current}->dispose("## Plotting linear combination of spectra as |chi(R)|\n", $dmode); my $rlp = $_[0]; my $group = $groups{$current}->{group}; my $yoff = $groups{$current}->{plot_yoffset}; my ($kmin, $kmax) = ($$rlp{fitmin}, $$rlp{fitmax}); $groups{$current}->plotR('rm', $dmode, \%plot_features, \@indicator); lcf_arrays_k(0); my $command = "(l___cf.mix, "; $command .= "k=$current.k, ", $command .= "kweight=0, "; $command .= "kmin=$groups{$current}->{fft_kmin}, "; $command .= "kmax=$groups{$current}->{fft_kmax}, "; $command .= "dk=$groups{$current}->{fft_dk}, "; $command .= "kwindow=$groups{$current}->{fft_win}, "; $command .= "group=l___cf, "; $command .= "rmax_out=$Ifeffit::Group::rmax_out"; if (lc($groups{$current}->{fft_pc}) eq 'on') { my $str = join(" ", lc($groups{$current}->{bkg_z}), lc($groups{$current}->{fft_edge})); ($command .= ", pc_edge=\"$str\", pc_caps=1"); }; $command .= ")\n"; $command = wrap("fftf", " ", $command); my $color = $config{plot}{'c1'}; $command .= "plot(l___cf.r, \"l___cf.chir_mag+$yoff\", key=\"linear combo.\", style=lines, color=$color)\n"; $groups{$current}->dispose($command, $dmode); }; sub lcf_arrays_e { my $just_data = $_[0]; my $group = $groups{$current}->{group}; my $eshift = $groups{$current}->{bkg_eshift}; my $command .= "## Making arrays for fit in energy to $groups{$current}->{label}\n"; ## find longest common energy range in the marked groups. ## interpolate over this range. intrpolating just over the range of ## the first group might lead to extrapolation in other groups. my @ee = Ifeffit::get_array("$group.energy"); my ($emin, $emax) = ($ee[0]+$eshift, $ee[-1]+$eshift); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); my $this = $$hash_pointer{"standard$i"}; my $esh = sprintf("%.3f",$groups{$this}->{bkg_eshift}); @ee = Ifeffit::get_array("$this.energy"); my ($e1, $e2) = ($ee[0]+$esh, $ee[-1]+$esh); ($emin = $e1) if ($e1 > $emin); ($emax = $e2) if ($e2 < $emax); }; my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; ($suff = 'norm') if ($$hash_pointer{fitspace} eq 'd'); my $function = ($$hash_pointer{fitspace} eq 'd') ? "deriv($group.$suff)/deriv($group.energy)" : "$group.$suff"; if ($config{linearcombo}{energy} eq 'data') { $groups{$current}->dispose("set l___cf.eee = $group.energy+$eshift\n", $dmode); my @earray = Ifeffit::get_array("l___cf.eee"); @earray = grep {($_ > $emin) and ($_ < $emax)} @earray; Ifeffit::put_array("l___cf.energy", \@earray); $command .= "set l___cf_npts = npts(l___cf.energy)\n"; if ($$hash_pointer{noise} > 0) { $command .= "random(output=l___cf.noise, npts=l___cf_npts, dist=normal, sigma=$$hash_pointer{noise})\n" if $$hash_pointer{fitting}; # only regenerate noise for a new fit $command .= "set l___cf.data = splint(l___cf.eee, $function, l___cf.energy) + l___cf.noise\n"; } else { $command .= "set l___cf.data = splint(l___cf.eee, $function, l___cf.energy)\n"; }; } else { my @en = Ifeffit::get_array("$group.energy"); ##my ($emin, $emax) = ($en[0]+$eshift, $en[-1]+$eshift); $command .= "set l___cf.energy = range($emin, $emax, $config{linearcombo}{grid})\n"; $command .= "set l___cf_npts = npts(l___cf.energy)\n"; $command .= "set l___cf.eee = $group.energy+$eshift\n"; if ($$hash_pointer{noise} > 0) { $command .= "random(output=l___cf.noise, npts=l___cf_npts, dist=normal, sigma=$$hash_pointer{noise})\n" if $$hash_pointer{fitting}; $command .= "set l___cf.data = splint(l___cf.eee, $function, l___cf.energy) + l___cf.noise\n"; } else { $command .= "set l___cf.data = splint(l___cf.eee, $function, l___cf.energy)\n"; }; }; unless ($just_data) { $command .= "set l___cf.mix = zeros(l___cf_npts)\n"; ## interpolate each standard onto the grid of the unknown, apply the ## appropriate weight and e0 shift foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); my $w = $$hash_pointer{"value$i"}; my $this = $$hash_pointer{"standard$i"}; my $e = $$hash_pointer{"e0val$i"}; my $esh = sprintf("%.3f",$groups{$this}->{bkg_eshift}); my $suff = ($groups{$this}->{bkg_flatten}) ? 'flat' : 'norm'; ($suff = 'norm') if ($$hash_pointer{fitspace} eq 'd'); $groups{$this}->dispatch_bkg($dmode) if $groups{$this}->{update_bkg}; my $function = ($$hash_pointer{fitspace} eq 'd') ? "deriv($this.$suff)/deriv($this.energy)" : "$this.$suff"; $command .= "set l___cf.$i = $w*splint($this.energy+$esh+$e, $function, l___cf.energy)\n"; $command .= "set l___cf.mix = l___cf.mix + l___cf.$i\n"; }; ## add on a linear offset, if appropriate if ($$hash_pointer{linear}) { $command .= "set l___cf.line = l___cf.theta*($$hash_pointer{slope}*($$hash_pointer{yint} + l___cf.energy-$$hash_pointer{enot}))\n"; $command .= "set l___cf.mix = l___cf.mix + l___cf.line\n"; }; $command .= "set l___cf.diff = l___cf.data - l___cf.mix\n"; }; $groups{$current}->dispose($command, $dmode); }; sub lcf_arrays_k { my $just_data = $_[0]; my $group = $groups{$current}->{group}; ##my $kw = $groups{$current}->{fft_kw}; my $kw = $plot_features{kw}; my $command .= "## Making arrays for fit in k to $groups{$current}->{label}\n"; $command .= "set l___cf_npts = npts($group.k)\n"; if ($$hash_pointer{noise} > 0) { $command .= "random(output=l___cf.noise, npts=l___cf_npts, dist=normal, sigma=$$hash_pointer{noise})\n"; my $function = "($group.chi+l___cf.noise)*$group.k^$kw"; $command .= "set l___cf.data = $function + l___cf.noise\n"; } else { my $function = "$group.chi*$group.k^$kw"; $command .= "set l___cf.data = $function\n"; }; unless ($just_data) { $command .= "set l___cf.mix = zeros(l___cf_npts)\n"; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); my $this = $$hash_pointer{"standard$i"}; my $value = $$hash_pointer{'value'.$i}; my $key = $groups{$$hash_pointer{"standard$i"}}->{label}; $groups{$this} -> dispatch_bkg($dmode) if ($groups{$this}->{update_bkg}); ##$command .= "set l___cf.$i = $value*$this.chi*$this.k**$groups{$current}->{fft_kw}\n"; $command .= "set l___cf.$i = $value*$this.chi*$this.k**$plot_features{kw}\n"; $command .= "set l___cf.mix = l___cf.mix + l___cf.$i\n"; #$groups{$current}->dispose($command, $dmode); }; $command .= "set l___cf.diff = l___cf.resid\n"; }; $groups{$current}->dispose($command, $dmode); }; sub lcf_use_marked { my $rlp = $_[0]; my $count = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $$rlp{"standard$i"} = 'None'; $$rlp{"standard_lab$i"} = '0: None'; $$rlp{"value$i"} = 0; $$rlp{"delta_value$i"} = 0; $$rlp{"e0val$i"} = 0; $$rlp{"delta_e0val$i"} = 0; }; MG: foreach my $k (&sorted_group_list) { next MG unless $marked{$k}; next if ($k eq $current); ## need to make sure that the record type is appropriate for this fit next MG if $groups{$k}->{is_rsp}; next MG if $groups{$k}->{is_qsp}; next MG if $groups{$k}->{not_data}; if ($$rlp{fitspace} eq 'k') { next MG if $groups{$k}->{is_xanes}; } else { next MG if $groups{$k}->{is_chi}; }; ++$count; next if ($count > $config{linearcombo}{maxspectra}); $$rlp{"standard$count"} = $k; $$rlp{"standard_lab$count"} = $groups{$k}->{lcf_menu_label}; $groups{$current} -> MAKE("lcf_standard$count" => $k, "lcf_standard_lab$count" => $groups{$k}->{lcf_menu_label}); }; lcf_initialize($rlp, 2); }; sub lcf_results { my $rlp = $_[0]; my $bg = $config{colors}{background}; $widget{lcf_maxfit} -> configure(-foreground=>'black', -background=>$bg, -text=>"") unless $$rlp{doing_combinatorics}; ## deal with project files from older versions of Athena's LCF dialog map {$groups{$current}->{"lcf_$_"} ||= 0} (qw(sumsqr rfact chisqr chinu nvarys ndata kw)); my $last_error = 0; my $how = ""; SWITCH: { ($how = 'norm(E)'), last SWITCH if ($groups{$current}->{lcf_fitspace} eq 'e'); ($how = 'deriv(E)'), last SWITCH if ($groups{$current}->{lcf_fitspace} eq 'd'); ($how = 'chi(k)'), last SWITCH if ($groups{$current}->{lcf_fitspace} eq 'k'); }; my $report = sprintf("Fitting %s as $how from %.3f to %.3f\n", $groups{$current}->{label}, $groups{$current}->{lcf_fitmin}, $groups{$current}->{lcf_fitmax}); $report .= " fit done use k-weight = $groups{$current}->{lcf_kw}\n" if ($groups{$current}->{lcf_fitspace} eq 'k'); $report .= "\n"; my $variables = ($groups{$current}->{lcf_nvarys} > 1) ? 'variables' : 'variable'; $report .= "Fit included $groups{$current}->{lcf_ndata} data points and $groups{$current}->{lcf_nvarys} $variables\n"; $report .= sprintf("R-factor = %.6f\nchi-square = %.5f\nreduced chi-square = %.7f\n\n", $groups{$current}->{lcf_rfact}, $groups{$current}->{lcf_chisqr}, $groups{$current}->{lcf_chinu} ); if ($groups{$current}->{lcf_sumsqr} == 1) {$report .= "Uh oh! something went wrong with the sum of squares...\n"}; $report .= " group weight\n"; $report .= "=======================================\n"; my $is_neg = 0; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next unless (exists $groups{$current}->{"lcf_standard$i"}); next if ($groups{$current}->{"lcf_standard$i"} eq 'None'); $groups{$current}->{"lcf_value$i"} ||= 0; $groups{$current}->{"lcf_delta_value$i"} ||= 0; $report .= sprintf(" %-20s %5.3f(%5.3f)\n", $groups{$current}->{"lcf_standard_lab$i"}, $groups{$current}->{"lcf_value$i"}, $groups{$current}->{"lcf_delta_value$i"},); ++$is_neg if ($groups{$current}->{"lcf_value$i"} < 0 ); }; unless ($groups{$current}->{lcf_fitspace} eq 'k') { $report .= "\n\n group e0 shift\n"; $report .= "=======================================\n"; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next unless (exists $groups{$current}->{"lcf_standard$i"}); next if ($groups{$current}->{"lcf_standard$i"} eq 'None'); $groups{$current}->{"lcf_e0val$i"} ||= 0; $groups{$current}->{"lcf_delta_e0val$i"} ||= 0; $report .= sprintf(" %-20s %6.3f(%6.3f)\n", $groups{$current}->{"lcf_standard_lab$i"}, $groups{$current}->{"lcf_e0val$i"}, $groups{$current}->{"lcf_delta_e0val$i"}, ); }; if ($groups{$current}->{lcf_linear}) { $report .= sprintf("\n\n with linear term %.3f(%.3f) + %.3g(%.3g) * (E-E0)\n", $groups{$current}->{lcf_yint}, $groups{$current}->{lcf_delta_yint}, $groups{$current}->{lcf_slope}, $groups{$current}->{lcf_delta_slope},) }; }; $widget{lcf_text} -> delete('1.0', 'end'); $widget{lcf_text} -> insert('end', $report, 'text'); ## error handling my $red = $config{colors}{single}; $groups{$current}->{lcf_fit_status} ||= 0; if ($groups{$current}->{lcf_fit_status} == 2) { # error bars not calculated $widget{lcf_maxfit} -> configure(-foreground=>$red, -background=>'white', -text=>"Fit returned a warning!") unless $$rlp{doing_combinatorics}; my $addendum = " This fit flagged a warning -- probably that error bars could not be calculated. That is probably an indication that one or more of your standards are innapropriate for this fit. "; $widget{lcf_text} -> insert('end', $/); $widget{lcf_text} -> insert('end', $addendum, 'error'); } elsif ($groups{$current}->{lcf_fit_status} > 2) { # something bad! $widget{lcf_maxfit} -> configure(-foreground=>$red, -background=>'white', -text=>"Fit returned an error!") unless $$rlp{doing_combinatorics}; my $addendum = " This fit flagged a error. You will need to check the Ifeffit buffer for details. One possible cause is that the standards are inappropriate for this fit and that the maximum number of iterations in the fit was exceeded. "; $widget{lcf_text} -> insert('end', $/); $widget{lcf_text} -> insert('end', $addendum, 'error'); }; if ($groups{$current}->{lcf_100} and $groups{$current}->{lcf_nonneg} and $is_neg) { $widget{lcf_maxfit} -> configure(-foreground=>$red, -background=>'white', -text=>"Poorly constrained fit!") unless $$rlp{doing_combinatorics}; my $addendum = " This fit yielded a negative weight. One or more of your standards are innapropriate for this fit and should be removed from the list. "; $widget{lcf_text} -> insert('end', $/); $widget{lcf_text} -> insert('end', $addendum, 'error'); }; }; ## prompt for a filename and write the report from the text box to ## that file sub lcf_report { my $path = $current_data_dir || Cwd::cwd; my $f = $groups{$current}->{label} . ".lcf"; $f =~ s/ /_/g; my $types = [['Linear combination fits', '.lcf'], ['All files', '*']]; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$f, -title => "Athena: Write linear combination fitting report"); Echo("Not writing linear combination fit report"), return unless $file; open F, ">".$file; foreach (split "\n", $widget{lcf_text}->get('1.0', 'end')) { print F "# ", $_, $/; }; print F "# ", "-" x 40, $/; my $x = ($$hash_pointer{fitspace} eq 'k') ? "k" : "energy"; print F "# ", " $x data fit residual"; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); my $label = $groups{$$hash_pointer{"standard$i"}}->{label}; $label =~ s/\s+/_/g; print F " ", $label; }; print F $/; if ($$hash_pointer{fitspace} eq 'k') { lcf_arrays_k(0); } else { lcf_arrays_e(0); }; my $group = $groups{$current}->{group}; ## not flat, k-weight my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; ($suff = 'norm') if ($$hash_pointer{fitspace} eq 'd'); ($suff = 'chi') if ($$hash_pointer{fitspace} eq 'k'); my @x = Ifeffit::get_array("$group.$x"); unless ($$hash_pointer{fitspace} eq 'k') { @x = Ifeffit::get_array("l___cf.energy"); }; my @data; if ($$hash_pointer{fitspace} eq 'd') { ##$groups{$current}->dispose("t___oss.y = deriv($group.$suff)/deriv($group.energy)\n", 1); $groups{$current}->dispose("t___oss.y = deriv(l___cf.data)/deriv(l___cf.energy)\n", 1); @data = Ifeffit::get_array("t___oss.y"); $groups{$current}->dispose("erase t___oss.y\n", 1); } else { ##@data = Ifeffit::get_array("$group.$suff"); @data = Ifeffit::get_array("l___cf.data"); }; my @fit = Ifeffit::get_array("l___cf.mix"); my @diff = Ifeffit::get_array("l___cf.diff"); my @components = (); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); my @this = Ifeffit::get_array("l___cf.$i"); $components[$i] = \@this; }; my $kw = -1 * $$hash_pointer{kw}; # remove the k-weighting from the fit foreach my $i (0 .. $#x) { if ($$hash_pointer{fitspace} eq 'k') { next if ($i==0); printf F " %.3f %.5f %.5f %.5f", $x[$i], $data[$i], $fit[$i]*$x[$i]**$kw, $diff[$i]*$x[$i]**$kw; foreach my $j (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$j"} eq 'None'); printf F " %.5f", $components[$j]->[$i]*$x[$i]**$kw; }; print F $/; } else { printf F " %.3f %.5f %.5f %.5f", $x[$i], $data[$i], $fit[$i], $diff[$i]; foreach my $j (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$j"} eq 'None'); printf F " %.5f", $components[$j]->[$i]; }; print F $/; }; }; close F; Echo("Wrote linear combination fit report to \"$file\""); }; sub lcf_marked_report { ## write the header information my $how = ""; SWITCH: { ($how = 'norm(E)'), last SWITCH if ($$hash_pointer{fitspace} eq 'e'); ($how = 'deriv(E)'), last SWITCH if ($$hash_pointer{fitspace} eq 'd'); ($how = 'chi(k)'), last SWITCH if ($$hash_pointer{fitspace} eq 'k'); }; my $head = $groups{$current} -> project_header; $head =~ s/,/ /g; $head .= "# Linear combination fits to marked groups as $how$/"; $head .= "# fit done use k-weight = $$hash_pointer{kw}$/" if ($$hash_pointer{fitspace} eq 'k'); $head .= "# noise level: $$hash_pointer{noise}$/"; $head .= "# values between 0 and 1: "; $head .= ($$hash_pointer{nonneg}) ? "yes" : "no"; $head .= "$/"; $head .= "# values sum to 1: "; $head .= ($$hash_pointer{100}) ? "yes" : "no"; $head .= "$/"; $head =~ s/^\#/\#,/g; open F, ">".$groups{"Default Parameters"} -> find('athena', 'temp_lcf'); print F $head; ## write the column labels for the standards print F ",,,,,,,"; foreach my $i (1..$config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); print F ",", $$hash_pointer{"standard_lab$i"}, ",,,"; }; print F ",linear term,,,"; print F $/; ## write the column labels for the parameters print F "Group,R-factor,chi square,chi nu,nvar,ndata,fit min,fit max", ",value,+/-,e shift,+/-" x $$hash_pointer{nstandards}, ",slope,+/-,y-intercept,+/-", $/; ## loop through the marked groups foreach my $g (&sorted_group_list) { next unless $marked{$g}; my $is_ok = 1; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { $is_ok = 0 if ($g eq $$hash_pointer{"standard$i"}); }; next unless $is_ok; (my $label = $groups{$g}->{label}) =~ s/,//g; print F join(",", $label, $groups{$g}->{lcf_rfact}, $groups{$g}->{lcf_chisqr}, $groups{$g}->{lcf_chinu}, $groups{$g}->{lcf_nvarys}, $groups{$g}->{lcf_ndata}, $groups{$g}->{lcf_fitmin}, $groups{$g}->{lcf_fitmax}, ); foreach my $i (1..$config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); print F join(",", q{}, $groups{$g}->{"lcf_value$i"}, $groups{$g}->{"lcf_delta_value$i"}); if ($$hash_pointer{fitspace} eq 'k') { print F ",0,0"; } else { print F join(",", q{}, $groups{$g}->{"lcf_e0val$i"}, $groups{$g}->{"lcf_delta_e0val$i"}); }; }; if ($$hash_pointer{fitspace} eq 'k') { print F ",0,0,0,0"; } else { print F join(",", q{}, $groups{$g}->{"lcf_slope"}, $groups{$g}->{"lcf_delta_slope"}, $groups{$g}->{"lcf_yint"}, $groups{$g}->{"lcf_delta_yint"}, ); }; print F $/; }; close F; }; sub lcf_save_marked_report { Error("You have not made a marked groups fit!"), return unless (-e $groups{"Default Parameters"}->find('athena', 'temp_lcf')); my $path = $current_data_dir || Cwd::cwd; my $f = "lcf_marked.csv"; my $types = [['Comma separated values', '.csv'], ['All files', '*']]; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$f, -title => "Athena: Write marked groups fitting report"); Echo("Not writing marked groups fit report"), return unless $file; copy($groups{"Default Parameters"}->find('athena', 'temp_lcf'), $file); Echo("Saved marked fit report as \"$file\""); }; sub lcf_csv_report { my $path = $current_data_dir || Cwd::cwd; my $f = $groups{$current}->{label} . "_lcf.csv"; $f =~ s/ /_/g; my $types = [['Comma separated values', '.csv'], ['All files', '*']]; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$f, -title => "Athena: Write linear combination fitting report"); Echo("Not writing linear combination fit report"), return unless $file; my @order = $widget{lcf_result_table}->info('children'); my @labels = map {$groups{$_}->{label}} @order; push(@labels, 'linear term') if ($$hash_pointer{linear}); my $how = ""; SWITCH: { ($how = 'norm(E)'), last SWITCH if ($$hash_pointer{fitspace} eq 'e'); ($how = 'deriv(E)'), last SWITCH if ($$hash_pointer{fitspace} eq 'd'); ($how = 'chi(k)'), last SWITCH if ($$hash_pointer{fitspace} eq 'k'); }; my $head = $groups{$current} -> project_header; $head =~ s/,/ /g; $head .= sprintf("# Linear combination fits to %s as $how\n", $groups{$current}->{label}); $head .= "# fit done use k-weight = $$hash_pointer{kw}\n" if ($$hash_pointer{fitspace} eq 'k'); open F, ">".$file; print F $head; print F "," x 13, join(",,,,", @labels), $/; my $n = $#labels+1; print F "R-factor,chisqr,chinu,fit_status,Nvar,Ndata,fit_min,fit_max,,y_intercept,delta_y_intercept,slope,delta_slope" . ",weight,delta_weight,e0,delta_e0" x $n . $/; my @all = $widget{lcf_select_table}->info('children'); foreach my $i (@all) { $widget{lcf_select_table} -> selectionClear; $widget{lcf_select_table} -> selectionSet($i); my $data = $widget{lcf_select_table}->info('data', $i); $data =~ s/^[^\|]*\|//; $data =~ s/\|/,/g; print F $data, $/; }; close F; $widget{lcf_select_table} -> selectionClear; $widget{lcf_select_table} -> selectionSet(0); $$hash_pointer{toggle} = 1; lcf_fill_result(\@order, $hash_pointer, 1, 0); Echo("Wrote linear combination fit report to \"$file\""); }; ## make a new data group out of the best fit function. make this a ## detector group so it can only be plotted in E sub lcf_group { my $rlp = $_[0]; my $array = $_[1]; my $group = $groups{$current}->{group}; my $name = ($array eq "fit") ? "LCF " : "LCF diff "; my ($new, $label) = group_name($name . $groups{$current}->{label}); $groups{$new} = Ifeffit::Group -> new(group=>$new, label=>$label); $groups{$new} -> set_to_another($groups{$group}); if ($$rlp{fitspace} eq 'k') { $groups{$new} -> MAKE(is_xmu => 0, is_chi => 1, is_rsp => 0, is_qsp => 0, is_bkg => 0, not_data => 0, file => $$rlp{filestring}); } else { $groups{$new} -> MAKE(is_xmu => 1, is_chi => 0, is_rsp => 0, is_qsp => 0, is_bkg => 0, is_nor => 1, not_data => 0, bkg_flatten => 0, file => $$rlp{filestring}); $groups{$new} -> MAKE(bkg_e0 => $groups{$group}->{bkg_e0}); }; $groups{$new}->{titles} = []; my $text = $widget{lcf_text} -> get(qw(1.0 end)); ## see refresh_titles for explanation foreach (split(/\n/, $text)) { next if ($_ =~ /^\s*$/); my $count = 0; foreach my $i (0..length($_)) { ++$count if (substr($_, $i, 1) eq '('); --$count if ($count and (substr($_, $i, 1) eq ')')); }; $_ .= ')' x $count; push @{$groups{$new}->{titles}}, $_; }; $groups{$new} -> put_titles; my $which = ($array eq "fit") ? "mix" : "diff"; if ($$rlp{fitspace} eq 'k') { lcf_arrays_k(0); my $kw = -1 * $$rlp{kw}; # remove the k-weighting from the fit $groups{$new} -> dispose("set $new.k = $group.k", $dmode); $groups{$new} -> dispose("set $new.chi = l___cf.$which*$group.k^$kw", $dmode); } else { my $was = $$rlp{fitspace}; $$rlp{fitspace} = 'e'; lcf_arrays_e(0); $$rlp{fitspace} = $was; ##$groups{$new} -> dispose("set $new.energy = $group.energy + " . $groups{$group}->{bkg_eshift}, $dmode); $groups{$new} -> dispose("set $new.energy = l___cf.energy", $dmode); $groups{$new} -> dispose("set $new.xmu = l___cf.$which", $dmode); }; ++$line_count; fill_skinny($list, $new, 1, 1); my $memory_ok = $groups{$new} -> memory_check($top, \&Echo, \%groups, $max_heap, 0, 0); Echo("WARNING: Ifeffit is out of memory!"), return if ($memory_ok == -1); Echo("Saved linear combination fit as a new data group"); }; ## restore all the widgets except the optionmenus to their original ## state sub lcf_reset { my $rlp = $_[0]; my $skip_toggles= $_[1]; my $bg = $config{colors}{background}; $widget{lcf_maxfit} -> configure(-foreground=>'black', -background=>$bg, -text=>"") unless $$rlp{doing_combinatorics}; $groups{$current}->dispose("\n## reseting the LCF parameters:\n"); $widget{lcf_text} -> delete(qw(1.0 end)); unless ($skip_toggles) { $widget{lcf_nonneg} -> select; $widget{lcf_linear} -> deselect; $widget{lcf_100} -> select; $widget{lcf_e0all} -> deselect; }; lcf_initialize($rlp, 2); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { unless ($skip_toggles) { $$rlp{"e0$i"} = $config{linearcombo}{fite0}; $$rlp{"e0val$i"} = 0; }; $$rlp{"delta_e0val$i"} = 0; }; $$rlp{req} = q{}; $$rlp{slope} = 0; $$rlp{delta_slope} = 0; $$rlp{yint} = 0; $$rlp{delta_yint} = 0; $groups{$current}->dispose("unguess\n"); #$groups{$current}->dispose("erase \@group l___cf\n"); }; sub lcf_pluck{ my $rlp = $_[0]; my $which = $_[1]; my $e0 = $groups{$current}->{bkg_e0}; my $how = ($$rlp{fitspace} eq 'k') ? 'k' : 'e'; &pluck("lcf_$which", 0, $how); my $e = $widget{"lcf_$which"}->get(); if (($$rlp{fitspace} =~ /[ed]/) and ($last_plot eq 'e')) { $e = $e-$e0; } elsif (($$rlp{fitspace} =~ /[ed]/) and ($last_plot eq 'k')) { $e = $groups{$current}->k2e($e); } elsif (($$rlp{fitspace} eq 'k') and ($last_plot eq 'e')) { $e = $groups{$current}->e2k($e); } elsif (($$rlp{fitspace} eq 'k') and ($last_plot eq 'k')) { 1; }; $e = sprintf("%.3f", $e); $widget{"lcf_$which"}->delete(0, 'end'); $widget{"lcf_$which"}->insert(0, $e); if ($$rlp{fitspace} eq 'k') { my $key = join("_", "lcf", $which, "k"); $groups{$current}->MAKE($key => $e); } else { my $key = join("_", "lcf", $which, "e"); $groups{$current}->MAKE($key => $e); }; }; ## compute an r-factor and generate a couple of lines containing the ## basic fitting statistics sub lcf_statistics { my $rlp = $_[0]; my $group = $groups{$current}->{group}; my ($emin, $emax, @x, @y, @z); if ($$rlp{fitspace} eq 'e') { my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; ($emin, $emax) = ($$rlp{enot}+$$rlp{fitmin}, $$rlp{enot}+$$rlp{fitmax}); @x = Ifeffit::get_array("l___cf.energy"); @z = Ifeffit::get_array("l___cf.data"); } elsif ($$rlp{fitspace} eq 'd') { ($emin, $emax) = ($$rlp{enot}+$$rlp{fitmin}, $$rlp{enot}+$$rlp{fitmax}); @x = Ifeffit::get_array("l___cf.energy"); @z = Ifeffit::get_array("l___cf.data"); } else { ($emin, $emax) = ($$rlp{fitmin},$$rlp{fitmax}); @x = Ifeffit::get_array("$group.k"); @z = Ifeffit::get_array("$group.chi"); }; @y = Ifeffit::get_array("l___cf.resid"); my ($sumsqr, $npts, $rfact) = (0, 0, 0); foreach my $i (0 .. $#x) { next if $x[$i] < $emin; next if $x[$i] > $emax; last if $i > $#z; ++$npts; $rfact += $y[$i]**2; if ($$rlp{fitspace} =~ /[ed]/) { $sumsqr += $z[$i]**2; } else { $sumsqr += ($z[$i]*$x[$i]**$$rlp{kw})**2; }; }; $sumsqr ||= 1; $rfact /= $sumsqr; $$rlp{sumsqr} = $sumsqr; $$rlp{rfact} = $rfact; $$rlp{chisqr} = Ifeffit::get_scalar("chi_square"); $$rlp{chinu} = Ifeffit::get_scalar("chi_reduced"); $$rlp{nvarys} = Ifeffit::get_scalar("n_varys"); $$rlp{ndata} = $npts; ## also save a group data $groups{$current}->{lcf_sumsqr} = $sumsqr; $groups{$current}->{lcf_rfact} = $rfact; $groups{$current}->{lcf_chisqr} = Ifeffit::get_scalar("chi_square"); $groups{$current}->{lcf_chinu} = Ifeffit::get_scalar("chi_reduced"); $groups{$current}->{lcf_nvarys} = Ifeffit::get_scalar("n_varys"); $groups{$current}->{lcf_ndata} = $npts; }; sub lcf_combinatorics { my $rlp = $_[0]; Echo("Combinatorial fitting ..."); if ($$rlp{fitspace} eq 'k') { $$rlp{fitmin_k} = $$rlp{fitmin}; $$rlp{fitmax_k} = $$rlp{fitmax}; } else { $$rlp{fitmin_e} = $$rlp{fitmin}; $$rlp{fitmax_e} = $$rlp{fitmax}; }; my @save = (); my @standards = (); my @order = (); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { push(@order, $$rlp{"standard".$i}); push(@standards, $$rlp{"standard".$i}) unless ($$rlp{"standard".$i} eq 'None'); $save[$i] = $$rlp{"standard".$i}; ##$$rlp{"standard".$i} = 'None'; }; my @biglist = (); my $req_save = $$rlp{req}; my $required = ($$rlp{req}) ? $$rlp{"standard".$$rlp{req}} : q{}; foreach my $n (2 .. $#standards+1) { last if ($n > $$rlp{maxstan}); my $combinat = Math::Combinatorics->new(count => $n, data => \@standards, ); while (my @combo = $combinat->next_combination) { my $stringified = join(" ", @combo); ##print ">$required< $stringified\n"; next if ($required and not ($stringified =~ /$required/)); push @biglist, \@combo; }; }; if ($#biglist > 50) { my ($n, $ns, $ms) = ($#biglist+1, $#standards+1, $$rlp{maxstan}); my $message = "You have asked that $n fits be performed ($ns possible standards with each fit using up to $ms of them). That will take some time. Do you want to continue?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: Start fitting?', -buttons => ['Continue', 'Abort'], -default_button => 'Continue',); my $response = $dialog->Show(); Echo("Combinatorial fitting ... aborted!"), return if ($response eq 'Abort'); }; $top -> Busy; my @results; $$rlp{iterator} = 0; $$rlp{doing_combinatorics} = 1; my $orange = $config{colors}{current}; my $blue = $config{colors}{activehighlightcolor}; $widget{lcf_maxfit} -> configure(-foreground=>$blue, -background=>$orange); my $nbl = $#biglist + 1; tie my $timer, 'Time::Stopwatch'; foreach my $l (@biglist) { #map {print("$groups{$_}->{label} ")} @$l; #print $/; my $i = 1; foreach my $s (@order) { if (grep(/$s/, @$l)) { $$rlp{"standard".$i} = $s; $$rlp{"standard_lab$i"} = $groups{$s}->{lcf_menu_label}; } else { $$rlp{"standard".$i} = 'None'; $$rlp{"standard_lab$i"} = '0: None'; }; ++$i; }; lcf_reset($rlp,1); $$rlp{req} = $req_save; $top -> update; ++$$rlp{iterator}; $widget{lcf_maxfit} -> configure(-text=>"fit $$rlp{iterator} of $nbl"); ## run this fit lcf_fit($rlp, 0); $$rlp{fit_status} = Ifeffit::get_scalar('&status'); ## store the results of this fit my @this = (); push @this, join(",", @$l), $$rlp{rfact}, $$rlp{chisqr}, $$rlp{chinu}, $$rlp{fit_status}, $$rlp{nvarys}, $$rlp{ndata}, $$rlp{fitmin}, $$rlp{fitmax}, 0, $$rlp{yint}, $$rlp{delta_yint}, $$rlp{slope}, $$rlp{delta_slope}; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { push @this, $$rlp{"value".$i}, $$rlp{"delta_value".$i}, $$rlp{"e0val".$i}, $$rlp{"delta_e0val".$i}; }; push @results, \@this; }; my $elapsed = $timer; undef $timer; $elapsed = sprintf("%d fits in %.0f min, %.0f sec", $nbl, $elapsed/60, $elapsed%60); $$rlp{doing_combinatorics} = 0; $$rlp{fit_status} = 0; $$rlp{req} = $req_save; $groups{$current} -> dispose("set &status = 0\n", $dmode); ## sort by increasing R-factor @results = sort {$a->[1] <=> $b->[1]} @results; $lcf_data{$current}{order} = \@order; $lcf_data{$current}{results} = \@results; my $brown = $config{colors}{background}; $widget{lcf_maxfit} -> configure(-text=>"", -background=>$brown); lcf_display(); $widget{lcf_combo_group} -> configure(-text=>"Fits to \"$groups{$current}->{label}\" with up to $$rlp{maxstan} standards"); $top -> Unbusy; Echo("Combinatorial fitting ... done! (Displaying and plotting the best fit.) ($elapsed)"); }; sub lcf_display { my @results = @{ $lcf_data{$current}{results} }; my @order = @{ $lcf_data{$current}{order} }; ## need to translate between the integers in the result table and ## the groups used in the fit my %names; $names{$order[$_]} = $_+1 foreach (0 .. $#order); ## empty out both tables $widget{lcf_select_table}->delete('all'); $widget{lcf_result_table}->delete('all'); my $j = 0; my $combo_selected = $j; ## fill the select table with all these fits foreach (@results) { $widget{lcf_select_table}->add($j, -data=>join("|", @$_)); #my @these = split(/,/, $_->[0]); #print join(" ", @these, $_->[1]), $/; (my $text = $_->[0]) =~ s/([a-z]{4})/$names{$1}/g; $text = join(",", sort {$a <=> $b} ( split(/,/, $text))); # sort the indeces $widget{lcf_select_table}->itemCreate($j, 0, -itemtype=>'text', -text=>$text); $widget{lcf_select_table}->itemCreate($j, 1, -itemtype=>'text', -text=>sprintf("%.7g",$_->[1])); $widget{lcf_select_table}->itemCreate($j, 2, -itemtype=>'text', -text=>sprintf("%.7g",$_->[3])); ++$j; }; ## fill the results table my $k = 1; foreach my $s (@order) { next if ($s eq 'None'); $widget{lcf_result_table}->add($s); $widget{lcf_result_table}->itemCreate($s, 0, -itemtype=>'text', -text=>$k); $widget{lcf_result_table}->itemCreate($s, 1, -itemtype=>'text', -text=>$groups{$s}->{label}); my $v = 6+4*$k; $widget{lcf_result_table}->itemCreate($s, 2, -itemtype=>'text', -text=>sprintf("%.3f (%.3f)", $results[0]->[$v], $results[0]->[$v+1])); $widget{lcf_result_table}->itemCreate($s, 3, -itemtype=>'text', -text=>sprintf("%.3f (%.3f)", $results[0]->[$v+2], $results[0]->[$v+3])); ++$k; }; if ($$hash_pointer{linear}) { $widget{lcf_result_table}->add('linear'); $widget{lcf_result_table}->itemCreate('linear', 1, -itemtype=>'text', -text=>'linear term'); $widget{lcf_result_table}->itemCreate('linear', 2, -itemtype=>'text', -text=>sprintf("%.3f (%.3f)", $$hash_pointer{yint}, $$hash_pointer{delta_yint})); $widget{lcf_result_table}->itemCreate('linear', 3, -itemtype=>'text', -text=>sprintf("%.6f (%.6f)", $$hash_pointer{slope}, $$hash_pointer{delta_slope})); }; @order = $widget{lcf_result_table}->info('children'); $widget{lcf_select_table} -> configure(-browsecmd=>sub{lcf_fill_result(\@order, $hash_pointer, 1)}); $widget{lcf_select_table} -> selectionSet(0); $widget{lcf_select_table} -> anchorSet(0); $$hash_pointer{toggle} = 1; lcf_fill_result(\@order, $hash_pointer, 1, 0); $widget{lcf_combo_group} -> configure(-text=>"Fits to \"$groups{$current}->{label}\""); $widget{lcf_notebook} -> pageconfigure('combinatorics', -state=>'normal'); $widget{lcf_notebook} -> raise('combinatorics'); }; sub lcf_fill_result { #print join(" ", @_), $/; my ($rorder, $rlp, $plot, $j) = @_; $$rlp{toggle} = not $$rlp{toggle}; return if $$rlp{toggle}; # only on the release $j = $widget{lcf_select_table} -> selectionGet(); my $data = $widget{lcf_select_table} -> info('data', $j); my @list = split(/\|/, $data); my $i = 0; ##my %local = (); foreach my $s (@$rorder) { ++$i; if ($s eq 'None') { $$rlp{"standard$i"} = 'None'; $$rlp{"standard_lab$i"} = '0: None'; $$rlp{"value$i"} = 0; $$rlp{"delta_value$i"} = 0; $$rlp{"e0val$i"} = 0; $$rlp{"delta_e0val$i"} = 0; next; }; ## fill the other two tabs if ($list[0] =~ /$s/) { my $ii = 0; foreach my $ke (@{$$rlp{keys}}) { next if ($ke eq 'None'); ++$ii; last if ($ke eq $s); }; $$rlp{"standard$i"} = $s; $$rlp{"standard_lab$i"} = $groups{$s}->{lcf_menu_label}; my ($v, $w) = (10+4*$i, 11+4*$i); $widget{lcf_result_table}->itemConfigure($s, 2, -text=>sprintf("%.3f (%.3f)", $list[$v]||0, $list[$w]||0)); $$rlp{"value$i"} = $list[$v]; $$rlp{"delta_value$i"} = $list[$w]; ($v, $w) = (12+4*$i, 13+4*$i); $widget{lcf_result_table}->itemConfigure($s, 3, -text=>sprintf("%.3f (%.3f)", $list[$v]||0, $list[$w]||0)); $$rlp{"e0val$i"} = $list[$v]; $$rlp{"delta_e0val$i"} = $list[$w]; } else { $widget{lcf_result_table}->itemConfigure($s, 2, -text=>" "); $widget{lcf_result_table}->itemConfigure($s, 3, -text=>" "); $$rlp{"standard$i"} = 'None'; $$rlp{"standard_lab$i"} = '0: None'; $$rlp{"value$i"} = 0; $$rlp{"delta_value$i"} = 0; $$rlp{"e0val$i"} = 0; $$rlp{"delta_e0val$i"} = 0; }; $groups{$current} -> MAKE("lcf_standard$i" => $$rlp{"standard$i"}, "lcf_standard_lab$i" => $$rlp{"standard_lab$i"}, "lcf_value$i" => $$rlp{"value$i"}, "lcf_delta_value$i" => $$rlp{"delta_value$i"}, "lcf_e0val$i" => $$rlp{"e0val$i"}, "lcf_delta_e0val$i" => $$rlp{"delta_e0val$i"}, ); }; ## fill up stats and others $$rlp{rfact} = $list[1]; $$rlp{chisqr} = $list[2]; $$rlp{chinu} = $list[3]; $$rlp{fit_status} = $list[4]; $$rlp{nvarys} = $list[5]; $$rlp{ndata} = $list[6]; if ($$rlp{linear}) { $widget{lcf_result_table}->itemConfigure('linear', 2, -text=>sprintf("%.3f (%.3f)", $list[10], $list[11])); $widget{lcf_result_table}->itemConfigure('linear', 3, -text=>sprintf("%.6f (%.6f)", $list[12], $list[13])); }; $groups{$current} -> MAKE(lcf_rfact => $list[1], lcf_chisqr => $list[2], lcf_chinu => $list[3], lcf_fit_status => $list[4], lcf_nvarys => $list[5], lcf_ndata => $list[6], lcf_fitmin => $list[7], lcf_fitmax => $list[8], lcf_yint => $list[10], lcf_delta_yint => $list[11], lcf_slope => $list[12], lcf_delta_slope => $list[13], ); $top -> update; $widget{lcf_operations} -> entryconfigure(1, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(3, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(4, -state=>'normal', -style=>$$rlp{normal_style}); $widget{lcf_operations} -> entryconfigure(7, -state=>'normal', -style=>$$rlp{normal_style}) if ($$rlp{fitspace} eq 'k'); if ($plot) { if ($$rlp{fitspace} eq 'k') { lcf_arrays_k(0) } else { lcf_arrays_e() }; lcf_results($rlp); lcf_plot($rlp); }; }; sub lcf_post_menu { ## figure out where the user clicked my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my $entry = $w->GetNearest($Ev->y, 1); return unless (defined($entry) and length($entry)); ## select and anchor the right-clicked parameter #$w->selectionClear; $w->anchorSet($entry); #$w->selectionSet($entry); #my @order = $widget{lcf_result_table}->info('children'); #$$hash_pointer{toggle} = 1; #lcf_fill_result(\@order, $hash_pointer, 1); ## post the message with parameter-appropriate text my $which = $w->info('anchor'); $which = (ref($which) eq 'ARRAY') ? $$which[0] : $which; my $id = $widget{lcf_select_table}->itemCget($entry, 0, '-text'); my ($X, $Y) = ($Ev->X, $Ev->Y); $top -> Menu(-tearoff=>0, -menuitems=>[[ command=>"Write column data file for fit using $id", -command=>sub{$top->Busy; $w->selectionClear; $w->selectionSet($entry); my @order = $widget{lcf_result_table}->info('children'); $$hash_pointer{toggle} = 1; lcf_fill_result(\@order, $hash_pointer, 1); &lcf_save_fit; $top->Unbusy;} ], [ command=>"Make data group for fit using $id", -command=>sub{$top->Busy; $w->selectionClear; $w->selectionSet($entry); my @order = $widget{lcf_result_table}->info('children'); $$hash_pointer{toggle} = 1; lcf_fill_result(\@order, $hash_pointer, 1); &lcf_group($hash_pointer); $top->Unbusy;}, ], [ command=>"Write report for fit using $id", -command=>sub{$top->Busy; $w->selectionClear; $w->selectionSet($entry); my @order = $widget{lcf_result_table}->info('children'); $$hash_pointer{toggle} = 1; lcf_fill_result(\@order, $hash_pointer, 1); &lcf_report; $top->Unbusy;} ], "-", [ command=>"Write CSV report for all fits", -command=>\&lcf_csv_report, ], ]) -> Post($X, $Y); $w -> break; }; sub lcf_save_fit { my $path = $current_data_dir || Cwd::cwd; my $id = $widget{lcf_select_table} -> itemCget($widget{lcf_select_table}->selectionGet, 0, "-text"); $id =~ s/,/_/g; my $f = $groups{$current}->{label} . ".fit_$id"; $f =~ s/ /_/g; my $types = [['Comma separated values', '.csv'], ['All files', '*']]; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$f, -title => "Athena: Write linear combination fitting result"); Echo("Not writing linear combination fit result file"), return unless $file; if ($$hash_pointer{fitspace} eq 'k') { lcf_arrays_k(0) } else { lcf_arrays_e() }; refresh_titles($groups{$current}); # make sure titles are up-to-date $groups{$current}->dispose("\$id_line_1 = \"Athena data file -- Athena version $VERSION\"", $dmode); $groups{$current}->dispose("\$id_line_2 = \"Saving LCF fit to $groups{$current}->{label}\"", $dmode); my $n = 3; my $arrays = "l___cf.mix, l___cf.diff"; foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); my $line = "\$id_line_$n = \"~ $i: " . $$hash_pointer{"standard_lab$i"} . "\""; $groups{$current}->dispose($line, $dmode); $arrays .= ", l___cf.$i"; ++$n; }; $groups{$current}->dispose("\$id_line_$n = \"~\"\n", $dmode); my $i = 0; foreach my $l (split(/\n/, $groups{$current}->param_summary)) { ++$i; $groups{$current}->dispose("\$param_line_$i = \"$l\"", $dmode); }; if ($$hash_pointer{fitspace} eq 'k') { $groups{$current}->dispose("write_data(file=\"$file\", \$id_line_\*, \$param_line_\*, \$${current}_title_\*, $current.k, l___cf.data, $arrays)\n", $dmode); } else { my $suff = ($groups{$current}->{bkg_flatten}) ? 'flat' : 'norm'; ($suff = 'norm') if ($$hash_pointer{fitspace} eq 'd'); $groups{$current}->dispose("write_data(file=\"$file\", \$id_line_\*, \$param_line_\*, \$${current}_title_\*, $current.energy, $current.$suff, $arrays)\n", $dmode); }; }; sub lcf_constrain { my $how = $_[0]; my @keys = qw(lcf_nonneg lcf_100 lcf_linear lcf_noise lcf_fitspace lcf_fitmin_k lcf_fitmin_e lcf_fitmax_k lcf_fitmax_e ); foreach my $i (1 .. $config{linearcombo}{maxspectra}) { next if ($$hash_pointer{"standard$i"} eq 'None'); push @keys, "lcf_standard$i", "lcf_standard_lab$i", "lcf_value$i", "lcf_e0$i", "lcf_e0val$i"; }; set_params($how, @keys); }; sub lcf_purge { Echo("No data!"), return unless $current; Echo("No data!"), return if ($current eq "Default Parameters"); if ($fat_showing eq 'lcf') { Error("You may not purge LCF results while the LCF dialog is showing."); return; }; foreach my $g (keys %groups) { foreach my $k (keys %{$groups{$g}}) { #print "$g $k\n"; next unless ($k =~ /^lcf/); delete $groups{$g}->{$k}; }; }; %lcf_data = (); project_state(0); }; ## END OF LINEAR COMBINATION FITTING SUBSECTION ########################################################################################## �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/��������������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�014504� 5����������������������������������������������������������������������������������������������������ustar 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5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/eol/fe.windows�����������������������������������������������������0000644�0001750�0001750�00000054557�10533645413�020527� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.060" created on 10/3/02 at 10:20:36 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 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�������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/eol/fe.mac���������������������������������������������������������0000644�0001750�0001750�00000053535�10533645413�017570� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.060" created on 10/3/02 at 10:20:36 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2 -------------------------------------------------------------------------------- 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3584.2000 7119.50209 36920.4000 3432.2000 7120.01258 36916.4000 3302.2000 7120.49628 36906.4000 3153.2000 7121.00692 36850.4000 3003.2000 7121.49076 36812.4000 2842.2000 7122.00155 36811.4000 2661.2000 7122.51241 36786.4000 2495.2000 7122.99646 36765.4000 2323.2000 7123.50748 36752.4000 2172.2000 7123.99167 36749.4000 2045.2000 7124.50283 36679.4000 1962.2000 7124.98716 36617.4000 1933.2000 7125.49848 36617.4000 1967.2000 7126.00987 36600.4000 2043.2000 7126.49441 36583.4000 2165.2000 7127.00595 36580.4000 2302.2000 7127.49064 36556.4000 2446.2000 7128.00232 36538.4000 2588.2000 7128.48715 36517.4000 2699.2000 7128.99899 36498.4000 2803.2000 7129.51090 36471.4000 2872.2000 7129.99594 36474.4000 2922.2000 7130.50800 36464.4000 2944.2000 7130.99318 36431.4000 2942.2000 7131.50540 36390.4000 2916.2000 7132.88066 36364.4000 2780.2000 7133.77083 36364.4000 2679.2000 7134.71520 36354.4000 2602.2000 7135.63284 36341.4000 2577.2000 7136.60473 36328.4000 2598.2000 7137.57689 36322.4000 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.060" created on 10/3/02 at 10:20:36 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2 -------------------------------------------------------------------------------- Energy I0 It 6911.98862 41410.4000 39622.2000 6916.99353 41396.4000 39720.2000 6922.00600 41300.4000 39729.2000 6927.00070 41247.4000 39769.2000 6932.00293 41157.4000 39791.2000 6937.01271 40865.4000 39605.2000 6942.00457 41042.4000 39881.2000 6947.00394 40979.4000 39936.2000 6952.01083 40879.4000 39941.2000 6956.99966 40833.4000 40000.2000 6961.99597 40790.4000 40064.2000 6966.99978 40742.4000 40135.2000 6972.01110 40563.4000 40062.2000 6977.00420 40481.4000 40096.2000 6982.00476 40311.4000 40025.2000 6987.01281 40110.4000 39929.2000 6992.00249 40043.4000 39964.2000 6996.99961 39948.4000 39975.2000 7002.00419 39859.4000 39976.2000 7006.99026 39752.4000 39974.2000 7012.00977 39618.4000 39949.2000 7017.01072 39448.4000 39871.2000 7021.99301 39383.4000 39900.2000 7027.00883 39225.4000 39839.2000 7032.00595 39077.4000 39780.2000 7037.01049 38931.4000 39730.2000 7041.99620 38754.4000 39635.2000 7046.98928 38104.4000 39057.2000 7051.98975 38285.4000 39313.2000 7056.99763 38021.4000 39128.2000 7062.01293 37746.4000 38915.2000 7067.00921 37451.4000 38671.2000 7072.01286 37019.4000 38265.2000 7076.99738 37350.4000 38655.2000 7081.98922 37201.4000 38501.2000 7086.98841 37121.4000 38388.2000 7091.99496 37124.4000 38274.2000 7092.50135 37120.4000 38247.2000 7093.00782 37136.4000 38253.2000 7093.48770 37136.4000 38227.2000 7093.99431 37132.4000 38187.2000 7094.50100 37133.4000 38165.2000 7095.00777 37124.4000 38121.2000 7095.48793 37130.4000 38093.2000 7095.99484 37125.4000 38050.2000 7096.50183 37148.4000 38024.2000 7097.00889 37159.4000 37982.2000 7097.48933 37147.4000 37913.2000 7097.99654 37146.4000 37835.2000 7098.50383 37147.4000 37760.2000 7099.01119 37137.4000 37668.2000 7099.49192 37159.4000 37587.2000 7099.99942 37134.4000 37434.2000 7100.50701 37103.4000 37260.2000 7100.98794 37084.4000 37078.2000 7101.49568 37145.4000 36901.2000 7102.00348 37005.4000 36505.2000 7102.51136 36946.4000 36038.2000 7102.99258 37032.4000 35603.2000 7103.50061 37078.4000 34772.2000 7104.00872 37062.4000 33255.2000 7104.49015 37048.4000 31037.2000 7104.99840 37027.4000 27149.2000 7105.50673 36996.4000 23619.2000 7105.98838 36964.4000 20828.2000 7106.49685 36951.4000 18917.2000 7107.00541 36951.4000 17605.2000 7107.48726 36949.4000 16485.2000 7107.99596 36946.4000 15601.2000 7108.50474 36905.4000 14830.2000 7108.98680 36895.4000 14426.2000 7109.49573 36900.4000 14157.2000 7110.00473 36866.4000 13960.2000 7110.48701 36844.4000 13724.2000 7110.99615 36839.4000 13212.2000 7111.50538 36828.4000 12414.2000 7111.98787 36808.4000 11367.2000 7112.49724 36791.4000 10262.2000 7113.00669 36806.4000 9252.2000 7113.48939 36857.4000 8279.2000 7113.99899 36893.4000 7425.2000 7114.50866 36895.4000 6547.2000 7114.99157 36909.4000 5918.2000 7115.50139 36937.4000 5354.2000 7116.01129 36950.4000 4925.2000 7116.49442 36968.4000 4624.2000 7117.00446 36969.4000 4329.2000 7117.48773 36965.4000 4120.2000 7117.99792 36972.4000 3909.2000 7118.50819 36969.4000 3730.2000 7118.99167 36950.4000 3584.2000 7119.50209 36920.4000 3432.2000 7120.01258 36916.4000 3302.2000 7120.49628 36906.4000 3153.2000 7121.00692 36850.4000 3003.2000 7121.49076 36812.4000 2842.2000 7122.00155 36811.4000 2661.2000 7122.51241 36786.4000 2495.2000 7122.99646 36765.4000 2323.2000 7123.50748 36752.4000 2172.2000 7123.99167 36749.4000 2045.2000 7124.50283 36679.4000 1962.2000 7124.98716 36617.4000 1933.2000 7125.49848 36617.4000 1967.2000 7126.00987 36600.4000 2043.2000 7126.49441 36583.4000 2165.2000 7127.00595 36580.4000 2302.2000 7127.49064 36556.4000 2446.2000 7128.00232 36538.4000 2588.2000 7128.48715 36517.4000 2699.2000 7128.99899 36498.4000 2803.2000 7129.51090 36471.4000 2872.2000 7129.99594 36474.4000 2922.2000 7130.50800 36464.4000 2944.2000 7130.99318 36431.4000 2942.2000 7131.50540 36390.4000 2916.2000 7132.88066 36364.4000 2780.2000 7133.77083 36364.4000 2679.2000 7134.71520 36354.4000 2602.2000 7135.63284 36341.4000 2577.2000 7136.60473 36328.4000 2598.2000 7137.57689 36322.4000 2638.2000 7138.57634 36302.4000 2661.2000 7139.60311 36287.4000 2631.2000 7140.63019 36267.4000 2546.2000 7141.68462 36285.4000 2422.2000 7142.76642 36291.4000 2288.2000 7143.84856 36284.4000 2199.2000 7144.95811 36268.4000 2146.2000 7146.09509 36255.4000 2107.2000 7147.23245 36247.4000 2081.2000 7148.39729 36229.4000 2079.2000 7149.58962 36195.4000 2101.2000 7150.80947 36183.4000 2137.2000 7152.02976 36158.4000 2161.2000 7153.27762 36146.4000 2167.2000 7154.52593 36114.4000 2168.2000 7155.80184 36016.4000 2176.2000 7157.10540 35999.4000 2205.2000 7158.43662 35991.4000 2241.2000 7159.76835 35962.4000 2269.2000 7161.12780 35932.4000 2288.2000 7162.51499 35894.4000 2303.2000 7163.90273 35856.4000 2327.2000 7165.31827 35812.4000 2371.2000 7166.76163 35780.4000 2446.2000 7168.20559 35788.4000 2551.2000 7169.67742 35783.4000 2674.2000 7171.17715 35766.4000 2804.2000 7172.67754 35746.4000 2922.2000 7174.23317 35726.4000 2985.2000 7175.76220 35721.4000 2985.2000 7177.34655 35725.4000 2951.2000 7178.93164 35701.4000 2882.2000 7180.54479 35686.4000 2767.2000 7182.15871 35657.4000 2633.2000 7183.80075 35665.4000 2508.2000 7185.47096 35671.4000 2379.2000 7187.14198 35642.4000 2260.2000 7188.84122 35624.4000 2206.2000 7190.56873 35649.4000 2239.2000 7192.29710 35636.4000 2337.2000 7194.08124 35624.4000 2488.2000 7195.83884 35646.4000 2673.2000 7197.65230 35635.4000 2889.2000 7199.46671 35624.4000 3106.2000 7201.28208 35611.4000 3250.2000 7203.15345 35619.4000 3247.2000 7205.02583 35628.4000 3056.2000 7206.92679 35631.4000 2699.2000 7208.82878 35604.4000 2287.2000 7210.75942 35586.4000 1914.2000 7212.69113 35587.4000 1653.2000 7214.67915 35575.4000 1528.2000 7216.66831 35562.4000 1543.2000 7218.65862 35553.4000 1693.2000 7220.67774 35568.4000 1948.2000 7222.72571 35575.4000 2261.2000 7224.80260 35561.4000 2607.2000 7226.88073 35591.4000 2972.2000 7228.98783 35597.4000 3272.2000 7231.09622 35586.4000 3448.2000 7233.23365 35581.4000 3502.2000 7235.40018 35569.4000 3443.2000 7237.56806 35562.4000 3303.2000 7239.76511 35553.4000 3143.2000 7241.99139 35528.4000 3019.2000 7244.21909 35455.4000 2974.2000 7246.47610 35400.4000 3006.2000 7248.76245 35310.4000 3089.2000 7251.05031 35158.4000 3161.2000 7253.36760 34450.4000 3088.2000 7255.68643 35406.4000 3083.2000 7258.03477 35338.4000 2983.2000 7260.41268 35311.4000 2927.2000 7262.79220 35297.4000 2871.2000 7265.20138 35288.4000 2744.2000 7267.64025 35295.4000 2574.2000 7270.08083 35303.4000 2465.2000 7272.52312 35287.4000 2433.2000 7275.02332 35233.4000 2380.2000 7277.52530 34599.4000 2242.2000 7280.02908 35351.4000 2167.2000 7282.59097 35371.4000 2072.2000 7285.12656 35382.4000 2085.2000 7287.72039 35383.4000 2266.2000 7290.31614 35353.4000 2541.2000 7292.94206 35319.4000 2815.2000 7295.56995 35276.4000 3040.2000 7298.22810 35234.4000 3221.2000 7300.88826 35181.4000 3359.2000 7303.57877 35131.4000 3440.2000 7306.29969 35075.4000 3432.2000 7309.02273 35009.4000 3388.2000 7311.77627 34953.4000 3383.2000 7314.53197 34898.4000 3395.2000 7317.31827 34829.4000 3401.2000 7320.13525 34670.4000 3383.2000 7322.95448 34656.4000 3373.2000 7325.80448 34627.4000 3392.2000 7328.68532 34535.4000 3476.2000 7331.53996 34525.4000 3581.2000 7334.45407 34487.4000 3626.2000 7337.37059 34421.4000 3569.2000 7340.31816 34393.4000 3402.2000 7343.26818 34322.4000 3182.2000 7346.24935 34321.4000 2976.2000 7349.26173 34238.4000 2788.2000 7352.27668 34145.4000 2614.2000 7355.29420 34180.4000 2481.2000 7358.34308 34148.4000 2388.2000 7361.42338 34141.4000 2368.2000 7364.53518 34096.4000 2415.2000 7367.62087 34057.4000 2548.2000 7370.76700 33989.4000 2819.2000 7373.91592 33949.4000 3245.2000 7377.06764 33922.4000 3698.2000 7380.28006 33911.4000 3947.2000 7383.46642 33884.4000 3954.2000 7386.71364 33847.4000 3844.2000 7389.93480 33829.4000 3721.2000 7393.21699 33790.4000 3644.2000 7396.50222 33710.4000 3637.2000 7399.79047 33201.4000 3581.2000 7403.11091 34234.4000 3656.2000 7406.46361 33964.4000 3591.2000 7409.81946 33850.4000 3568.2000 7413.17847 33776.4000 3586.2000 7416.59915 33699.4000 3653.2000 7419.99383 33627.4000 3753.2000 7423.45034 33531.4000 3792.2000 7426.88087 33436.4000 3775.2000 7430.37342 33343.4000 3741.2000 7433.86938 33249.4000 3636.2000 7437.36876 33199.4000 3463.2000 7440.90100 33145.4000 3286.2000 7444.43674 33094.4000 3172.2000 7448.00547 33046.4000 3142.2000 7451.60729 33007.4000 3159.2000 7455.21272 32973.4000 3188.2000 7458.85138 32939.4000 3263.2000 7462.49373 32940.4000 3401.2000 7466.13977 32940.4000 3555.2000 7469.81919 32951.4000 3675.2000 7473.53210 32963.4000 3759.2000 7477.24885 32935.4000 3859.2000 7480.99921 32930.4000 4004.2000 7484.75347 32830.4000 4122.2000 7488.54149 32790.4000 4190.2000 7492.33349 32786.4000 4173.2000 7496.12948 32750.4000 4103.2000 7499.98933 32680.4000 4030.2000 7503.82334 32613.4000 3985.2000 7507.69142 32535.4000 3982.2000 7511.59367 32465.4000 4011.2000 7515.50013 32412.4000 4023.2000 7519.44090 32392.4000 4011.2000 7523.38596 32398.4000 3979.2000 7527.36549 32419.4000 3953.2000 7531.34938 32451.4000 3971.2000 7535.33765 32468.4000 4019.2000 7539.39083 32476.4000 4072.2000 7543.41823 32520.4000 4117.2000 7547.48043 32500.4000 4095.2000 7551.57754 32485.4000 4004.2000 7555.67926 32478.4000 3897.2000 7559.78560 32444.4000 3841.2000 7563.92704 32397.4000 3867.2000 7568.10369 32170.4000 3940.2000 7572.28512 32255.4000 4098.2000 7576.47135 32180.4000 4239.2000 7580.69299 32082.4000 4332.2000 7584.91951 32015.4000 4374.2000 7589.18159 31919.4000 4368.2000 7593.44864 31827.4000 4330.2000 7597.75142 31713.4000 4303.2000 7602.05926 31419.4000 4297.2000 7606.37216 31646.4000 4402.2000 7610.72099 31538.4000 4444.2000 7615.10588 31539.4000 4428.2000 7619.49601 31488.4000 4359.2000 7623.89139 31398.4000 4315.2000 7628.32303 31341.4000 4337.2000 7632.76001 31133.4000 4388.2000 7637.23343 31200.4000 4496.2000 7641.71229 31078.4000 4562.2000 7646.22774 31096.4000 4613.2000 7650.74873 30576.4000 4560.2000 7655.27526 30999.4000 4636.2000 7659.83862 30958.4000 4609.2000 7664.40761 30980.4000 4567.2000 7669.01361 30927.4000 4512.2000 7673.62534 30933.4000 4473.2000 7678.27425 30892.4000 4441.2000 7682.92900 30848.4000 4458.2000 7687.58960 30778.4000 4510.2000 7692.28760 30687.4000 4565.2000 7696.99156 30618.4000 4605.2000 7701.73310 30546.4000 4638.2000 7706.48069 30383.4000 4672.2000 7711.23435 30672.4000 4791.2000 7716.02584 30407.4000 4822.2000 7720.82349 30287.4000 4842.2000 7725.65916 30210.4000 4829.2000 7730.50110 30148.4000 4817.2000 7735.38124 30114.4000 4820.2000 7740.26777 30091.4000 4843.2000 7745.16069 30147.4000 4870.2000 7750.06001 29519.4000 4770.2000 7755.02992 27643.4000 4486.2000 7759.97431 28181.4000 4619.2000 7764.95739 28691.4000 4768.2000 7769.94710 28729.4000 4835.2000 7774.97571 28703.4000 4868.2000 7780.01105 28663.4000 4895.2000 7785.05314 28611.4000 4920.2000 7790.13439 28612.4000 4949.2000 7795.22250 28630.4000 4960.2000 7800.34997 28708.4000 4973.2000 7805.45190 28740.4000 4975.2000 7810.62587 28694.4000 4977.2000 7815.77432 28618.4000 4985.2000 7820.96245 27648.4000 4837.2000 7826.19041 28619.4000 5024.2000 7831.39285 28548.4000 5021.2000 7836.63525 28515.4000 5035.2000 7841.91773 28475.4000 5058.2000 7847.20759 28424.4000 5077.2000 7852.50483 28406.4000 5102.2000 7857.80947 28342.4000 5137.2000 7863.15454 28279.4000 5182.2000 7868.50713 28210.4000 5215.2000 7873.90037 28129.4000 5252.2000 7879.30126 28016.4000 5275.2000 7884.70981 27987.4000 5304.2000 7890.15930 27892.4000 5309.2000 7895.61657 27697.4000 5312.2000 7901.08166 27644.4000 5343.2000 7906.55456 27577.4000 5357.2000 7912.06876 27554.4000 5382.2000 7917.62439 27513.4000 5409.2000 7923.15456 27415.4000 5434.2000 7928.72630 27298.4000 5439.2000 7934.30614 27207.4000 5420.2000 7939.92779 27160.4000 5415.2000 7945.55767 27118.4000 5432.2000 7951.19581 27100.4000 5463.2000 7956.84222 27016.4000 5483.2000 7962.53080 26958.4000 5492.2000 7968.22780 26986.4000 5503.2000 7973.96720 26980.4000 5501.2000 7979.71515 26888.4000 5508.2000 7985.47166 26928.4000 5561.2000 7991.23676 26799.4000 5574.2000 7997.04465 26646.4000 5573.2000 8002.86126 26446.4000 5562.2000 8008.68662 26282.4000 5564.2000 8014.55508 26056.4000 5558.2000 8020.43243 25892.4000 5558.2000 8026.31868 25695.4000 5549.2000 8032.21386 25529.4000 5550.2000 8038.15254 25369.4000 5546.2000 8044.10029 25129.4000 5531.2000 8050.05714 25111.4000 5570.2000 8056.05781 25038.4000 5596.2000 8062.06771 24970.4000 5631.2000 8068.08688 24861.4000 5662.2000 8074.15021 24711.4000 5668.2000 8080.18802 24601.4000 5672.2000 8086.27014 24412.4000 5645.2000 8092.39674 24369.4000 5637.2000 8098.49785 24146.4000 5583.2000 8104.64359 24002.4000 5565.2000 8110.79897 23903.4000 5569.2000 8116.99926 23726.4000 5569.2000 8123.17402 23661.4000 5597.2000 8129.39385 23617.4000 5615.2000 8135.62351 23560.4000 5621.2000 8141.89850 23474.4000 5626.2000 8148.14795 23412.4000 5641.2000 8154.44289 23321.4000 5653.2000 8160.78353 23279.4000 5674.2000 8167.09863 23240.4000 5690.2000 8173.45958 23195.4000 5721.2000 8179.83076 23145.4000 5757.2000 8186.21219 23053.4000 5778.2000 8192.60389 22750.4000 5737.2000 8199.04188 22895.4000 5803.2000 8205.49031 22772.4000 5804.2000 8211.94921 22624.4000 5801.2000 8218.41860 22485.4000 5804.2000 8224.93473 22433.4000 5841.2000 8231.46152 22407.4000 5877.2000 8237.99900 22371.4000 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6824.2000 8688.42326 18414.4000 6843.2000 8696.21741 18066.4000 6753.2000 8703.98524 17895.4000 6725.2000 8711.76733 17796.4000 6720.2000 8719.60459 17639.4000 6696.2000 8727.41541 17519.4000 6685.2000 8735.28162 17462.4000 6701.2000 8743.16242 17575.4000 6780.2000 8751.05782 17337.4000 6720.2000 8758.96789 17123.4000 6670.2000 8766.89265 17254.4000 6756.2000 8774.83215 16996.4000 6691.2000 8782.82790 14785.4000 5854.2000 8790.79708 17379.4000 6924.2000 8798.82274 17089.4000 6847.2000 8806.82176 16912.4000 6811.2000 8814.87750 16738.4000 6777.2000 8822.94838 16586.4000 6749.2000 8831.03445 16346.4000 6684.2000 8839.13575 16391.4000 6738.2000 8847.25231 16161.4000 6682.2000 8855.38419 16111.4000 6698.2000 8863.53143 16033.4000 6703.2000 8871.73639 15222.4000 6399.2000 8879.91455 15724.4000 6642.2000 8888.15068 15670.4000 6655.2000 8896.35993 15529.4000 6632.2000 8904.62741 15465.4000 6637.2000 8912.91068 15340.4000 6617.2000 8921.20976 15242.4000 6608.2000 8929.52472 15296.4000 6665.2000 8937.85559 15247.4000 6676.2000 8946.20242 15193.4000 6687.2000 8954.56525 15164.4000 6708.2000 8962.94414 15103.4000 6716.2000 �������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/eol/README���������������������������������������������������������0000644�0001750�0001750�00000000476�10533645413�017370� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������These files are all the 60K Fe foil data. The file extension indicates which end of line conventions is used. unix \n mac \r windows \r\n These files should be imported identically and plot strictly on top of one another. Thus, these files test that Athena treats line endings transparently. ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/xmu.dat������������������������������������������������������������0000644�0001750�0001750�00000013003�10103452650�017212� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# GeH_4 r=1.00 /AA Feff 8.20x8 # POT SCF 30 3.0000 1, NO core-hole, AFOLP (folp(0)= 1.150) # Abs Z=32 Rmt= 1.356 Rnm= 1.715 K shell # RPHASES # Pot 1 Z= 1 Rmt= 0.863 Rnm= 1.091 # Gam_ch=2.284E+00 H-L exch # Mu=-6.502E+00 kf=1.545E+00 Vint=-9.267E+00 Rs_int= 2.348 # FMS rfms= 3.0000 # PATH Rmax= 1.000, Keep_limit= 0.00, Heap_limit 0.00 Pwcrit= 2.50% # S02=1.000 Global_sig2= 0.00000 # Curved wave amplitude ratio filter 4.000% # file sig2 tot cw amp ratio deg nlegs reff inp sig2 # 0/ 0 paths used # xsedge+ 50, used to normalize mu 2.0390E-04 # ----------------------------------------------------------------------- # e, e(wrt edge), k, mu=(1+chi)*mu0, mu0, chi @# 11066.683 -50.545 -3.400 8.15365E-03 8.79865E-03 -6.45002E-04 11075.051 -42.177 -3.060 1.03623E-02 1.13731E-02 -1.01079E-03 11082.538 -34.690 -2.720 1.34977E-02 1.51664E-02 -1.66870E-03 11089.145 -28.083 -2.380 1.81255E-02 2.10602E-02 -2.93467E-03 11094.870 -22.358 -2.040 2.52834E-02 3.08605E-02 -5.57705E-03 11099.715 -17.513 -1.700 3.69959E-02 4.86619E-02 -1.16660E-02 11103.679 -13.549 -1.360 5.75078E-02 8.50159E-02 -2.75081E-02 11106.762 -10.466 -1.020 9.65131E-02 1.71704E-01 -7.51909E-02 11108.964 -8.264 -0.680 1.77403E-01 4.15482E-01 -2.38079E-01 11110.285 -6.942 -0.340 3.24212E-01 9.79848E-01 -6.55636E-01 11110.726 -6.502 0.000 4.99695E-01 1.30462E+00 -8.04924E-01 11111.297 -5.931 0.387 7.42983E-01 1.67734E+00 -9.34355E-01 11111.717 -5.511 0.510 7.96980E-01 1.83242E+00 -1.03544E+00 11112.488 -4.740 0.680 8.94608E-01 1.89382E+00 -9.99210E-01 11113.479 -3.749 0.850 1.11631E+00 1.78715E+00 -6.70842E-01 11114.690 -2.538 1.020 1.43681E+00 1.60836E+00 -1.71549E-01 11116.121 -1.107 1.190 1.63085E+00 1.42983E+00 2.01020E-01 11117.773 0.545 1.360 1.59280E+00 1.28027E+00 3.12530E-01 11119.645 2.417 1.530 1.44602E+00 1.16415E+00 2.81869E-01 11121.737 4.509 1.700 1.29440E+00 1.07740E+00 2.17002E-01 11124.049 6.821 1.870 1.16176E+00 1.01455E+00 1.47219E-01 11126.582 9.354 2.040 1.04429E+00 9.70626E-01 7.36670E-02 11129.334 12.106 2.210 9.63534E-01 9.41807E-01 2.17273E-02 11132.307 15.079 2.380 9.08966E-01 9.25200E-01 -1.62342E-02 11135.500 18.272 2.550 8.79995E-01 9.18454E-01 -3.84596E-02 11138.914 21.686 2.720 8.74442E-01 9.19652E-01 -4.52101E-02 11142.547 25.319 2.890 8.85749E-01 9.27135E-01 -4.13863E-02 11146.401 29.173 3.060 9.07374E-01 9.39274E-01 -3.19000E-02 11150.475 33.247 3.230 9.34291E-01 9.54526E-01 -2.02351E-02 11154.769 37.541 3.400 9.62522E-01 9.71141E-01 -8.61857E-03 11159.284 42.056 3.570 9.89263E-01 9.87513E-01 1.75062E-03 11164.018 46.791 3.740 1.01247E+00 1.00208E+00 1.03876E-02 11168.973 51.745 3.910 1.03063E+00 1.01353E+00 1.70980E-02 11174.148 56.921 4.080 1.04265E+00 1.02098E+00 2.16779E-02 11179.544 62.316 4.250 1.04778E+00 1.02398E+00 2.37968E-02 11185.159 67.931 4.420 1.04578E+00 1.02276E+00 2.30252E-02 11190.995 73.767 4.590 1.03689E+00 1.01788E+00 1.90129E-02 11197.051 79.823 4.760 1.02226E+00 1.01043E+00 1.18291E-02 11203.327 86.099 4.930 1.00386E+00 1.00150E+00 2.36114E-03 11209.824 92.596 5.100 9.84700E-01 9.92260E-01 -7.56049E-03 11216.540 99.312 5.270 9.68007E-01 9.83644E-01 -1.56372E-02 11223.477 106.249 5.440 9.56484E-01 9.76536E-01 -2.00518E-02 11230.634 113.406 5.610 9.51205E-01 9.71378E-01 -2.01737E-02 11238.011 120.783 5.780 9.51834E-01 9.68368E-01 -1.65333E-02 11245.609 128.381 5.950 9.57281E-01 9.67603E-01 -1.03218E-02 11253.427 136.199 6.120 9.65727E-01 9.68644E-01 -2.91686E-03 11261.465 144.237 6.290 9.75478E-01 9.71147E-01 4.33093E-03 11269.723 152.495 6.460 9.84598E-01 9.74427E-01 1.01704E-02 11278.201 160.973 6.630 9.91336E-01 9.77798E-01 1.35385E-02 11286.900 169.672 6.800 9.94387E-01 9.80622E-01 1.37654E-02 11295.818 178.590 6.970 9.93123E-01 9.82262E-01 1.08611E-02 11304.957 187.729 7.140 9.88091E-01 9.82425E-01 5.66589E-03 11314.317 197.089 7.310 9.80566E-01 9.80914E-01 -3.48337E-04 11323.896 206.668 7.480 9.72177E-01 9.77780E-01 -5.60303E-03 11333.696 216.468 7.650 9.64078E-01 9.73021E-01 -8.94313E-03 11343.716 226.488 7.820 9.57875E-01 9.67767E-01 -9.89234E-03 11353.956 236.728 7.990 9.53600E-01 9.62166E-01 -8.56583E-03 11364.416 247.188 8.160 9.51019E-01 9.56511E-01 -5.49155E-03 11375.097 257.869 8.330 9.50397E-01 9.51832E-01 -1.43517E-03 11385.997 268.769 8.500 9.50348E-01 9.47640E-01 2.70748E-03 11397.118 279.890 8.670 9.50985E-01 9.44965E-01 6.02055E-03 11408.459 291.231 8.840 9.51097E-01 9.43365E-01 7.73223E-03 11420.021 302.793 9.010 9.49638E-01 9.42203E-01 7.43503E-03 11431.802 314.574 9.180 9.47393E-01 9.42117E-01 5.27621E-03 11443.804 326.576 9.350 9.43702E-01 9.41783E-01 1.91892E-03 11456.026 338.798 9.520 9.40025E-01 9.41691E-01 -1.66533E-03 11468.469 351.241 9.690 9.36618E-01 9.41155E-01 -4.53679E-03 11481.131 363.903 9.860 9.33994E-01 9.40028E-01 -6.03416E-03 �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/uhup.003�����������������������������������������������������������0000644�0001750�0001750�00000062262�10103452650�017127� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������MRCAT_XAFS V0.3 Datafile "uhup.003" created at APS Sector 10-ID on Wed Jun 6 22:09:49 2001 Ring energy= 7.00 GeV E0= 17166.00 NUM_REGIONS= 1 SRB= 17000 SRSS= 0.66666667 SPP= 0.2 Settling time= 0 Offsets= 0.00 11537.89 12002.11 0.33 10539.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Gains= 9.00 7.00 7.00 8.00 7.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 U XANES U HUP powder sample in graphite ------------------------------------------------------------------------------------------------ energy joerger_timer Io It If Iref 17001.673 15466620 99060 36990 0 171530 17002.687 15469185 102350 38210 0 172795 17003.701 15467815 104040 38840 0 173385 17004.842 15468280 99430 37135 0 169555 17005.856 15468655 97240 36330 0 167655 17006.87 15467730 102005 38110 0 169320 17007.885 20624635 122580 45820 0 216410 17008.899 15467630 99685 37235 0 170005 17010.041 15468600 96545 36085 0 166405 17010.929 15468255 98725 36910 0 170565 17011.182 15468680 96405 36035 0 169075 17014.101 15468600 103320 38615 0 172805 17014.482 15467570 95580 35745 0 166655 17015.497 15468655 93855 35130 0 166425 17016.132 15469075 97520 36465 0 170335 17017.401 20622865 121045 45325 0 213710 17018.544 15468040 92880 34710 0 162110 17019.687 15470880 86835 32530 0 157475 17020.703 15465820 89875 33630 0 160790 17021.592 15468350 97710 36580 0 167030 17022.735 15468025 93415 34950 0 163020 17023.878 15468560 103390 38685 0 171880 17024.895 15468040 101950 38175 0 172205 17025.912 15468635 87505 32800 0 157660 17027.055 15468610 90405 33840 0 162485 17028.072 20623730 121945 45690 0 217270 17029.089 15468520 97405 36470 0 167715 17030.106 15468730 92590 34700 0 162800 17031.251 15467470 94095 35265 0 163595 17032.268 15467710 98380 36850 0 167135 17033.286 15469170 97185 36440 0 169280 17034.431 15467880 90480 33915 0 163030 17035.576 15468325 93780 35160 0 163980 17036.593 15467435 78885 29605 0 144415 17037.611 15468930 88370 33140 0 155415 17038.63 20624050 116300 43615 0 205585 17039.775 15468320 90500 33950 0 154420 17040.794 15468640 94495 35425 0 154580 17041.812 15467935 98850 37090 0 156380 17042.958 15468365 97310 36495 0 154120 17043.977 15470345 100365 37650 0 152135 17044.996 15466130 85540 32125 0 138790 17046.142 15467905 94590 35480 0 146065 17047.161 15469285 100920 37865 0 148025 17048.181 15467250 95415 35810 0 142270 17049.2 20624265 129600 48645 0 189080 17050.347 15469010 94175 35335 0 137385 17051.367 15467590 99340 37275 0 140045 17052.514 15468595 96670 36270 0 137200 17053.534 15467760 94880 35620 0 134510 17054.554 15469615 100610 37750 0 139055 17055.702 15467120 96640 36280 0 136300 17056.595 15468525 97230 36505 0 135765 17057.743 15467610 99670 37390 0 137725 17058.763 20624505 121225 45530 0 177780 17059.784 15468790 88555 33265 0 130565 17060.932 15467270 95220 35735 0 134735 17061.953 15469030 96170 36135 0 136385 17063.102 15467495 90715 34095 0 130995 17064.123 15469320 96075 36090 0 136885 17065.145 15468170 83275 31315 0 123635 17066.294 15467850 91720 34450 0 132845 17067.315 15467910 87825 33010 0 129875 17068.337 15469540 94985 35690 0 134975 17069.359 20623610 121210 45580 0 176455 17070.509 15467770 89845 33780 0 132415 17071.659 15468660 96500 36270 0 136685 17072.553 15467905 96710 36360 0 138015 17073.703 15468480 93470 35160 0 135480 17074.598 15467635 100500 37760 0 140940 17075.62 15468865 99135 37280 0 140860 17076.899 15467835 82035 30895 0 123335 17077.922 15469255 85455 32140 0 128945 17079.073 15468875 84125 31665 0 129470 17079.968 20622250 123905 46615 0 183730 17081.119 15469730 101610 38205 0 142895 17082.27 15469410 90325 34000 0 134840 17083.294 15466750 90535 34070 0 135500 17084.318 15467380 90115 33925 0 134440 17085.469 15470595 90250 33960 0 134140 17086.493 15466150 92195 34685 0 134810 17087.389 15469560 87045 32770 0 131430 17088.669 15466565 95600 35960 0 141210 17089.694 20624690 125800 47335 0 187200 17090.718 15468940 91120 34300 0 138005 17091.871 15467180 92855 34945 0 139280 17092.896 15469540 90015 33895 0 134115 17093.92 15467085 95165 35800 0 138370 17094.945 15469170 87645 33030 0 129635 17096.098 15467790 92425 34760 0 137400 17097.124 15468470 77805 29310 0 118395 17098.277 15467535 100235 37685 0 140095 17099.303 15468820 95485 35940 0 137505 17100.328 15468155 103695 38995 0 142800 17101.354 20623900 131420 49465 0 185930 17102.508 15468730 91130 34295 0 133930 17103.534 15468310 95250 35850 0 138255 17104.688 15468290 96465 36285 0 138590 17105.715 15467470 85305 32130 0 127425 17106.741 15471300 86375 32515 0 128415 17107.896 15465300 87145 32790 0 130230 17108.922 15469495 80075 30155 0 119640 17109.949 15467350 90465 34015 0 131910 17110.976 15468455 95090 35765 0 136990 17112.003 20624765 119930 45115 0 177355 17113.159 15467425 88035 33105 0 130215 17114.186 15468440 84075 31625 0 125920 17115.342 15468160 85940 32325 0 128985 17116.369 15469030 90495 34005 0 136040 17117.397 15468350 92065 34590 0 136130 17118.553 15467790 88090 33125 0 130870 17119.581 15467560 85325 32050 0 127980 17120.609 15468785 92590 34765 0 137335 17121.637 15467815 90805 34075 0 189035 17122.794 20624095 129215 48460 0 136480 17123.822 15468830 97620 36635 0 137140 17124.851 15467900 95015 35650 0 133470 17126.008 15469505 78765 29570 0 116645 17127.037 15467130 87405 32740 0 130165 17128.195 15468985 93230 34925 0 138130 17129.095 15467165 85080 31900 0 127865 17130.124 15469105 83480 31265 0 125520 17131.282 15468545 88945 33285 0 132180 17132.44 20623330 117020 43770 0 173235 17133.47 15468995 90610 33860 0 134035 17134.5 15467505 89895 33580 0 135350 17135.658 15468750 85005 31755 0 127340 17136.688 15467530 85375 31835 0 127845 17137.718 15468850 86785 32350 0 129420 17138.749 15467850 89345 33240 0 134365 17139.779 15469460 91440 33990 0 139555 17140.938 15467415 88225 32785 0 133865 17141.969 15469615 94160 34920 0 141500 17143.128 20623560 122110 45240 0 183765 17144.159 15467705 91925 33995 0 135815 17145.19 15470435 98020 36195 0 140600 17146.35 15465440 96945 35745 0 138400 17147.382 15468850 94375 34755 0 135225 17148.413 15468115 98335 36100 0 140540 17149.445 15468790 92360 33875 0 136140 17150.605 15467335 90100 32955 0 135025 17151.637 15468470 92320 33675 0 135515 17152.669 15469330 94505 34365 0 138915 17153.83 20622835 112215 40685 0 168425 17154.862 15468950 80970 29200 0 122255 17156.023 15468605 91885 33000 0 138415 17157.056 15468150 87245 31225 0 131370 17158.089 15467930 84485 30010 0 128885 17159.121 15468125 86210 30455 0 131720 17160.283 15467905 90195 31615 0 138005 17161.445 15468805 90995 31625 0 139275 17162.478 15467855 89040 30655 0 135045 17163.512 20624005 114940 38960 0 176500 17164.545 15468780 87950 29295 0 132215 17165.578 15468070 91690 29930 0 136915 17166.741 15468585 92550 29530 0 138225 17167.646 15467275 87440 27055 0 127815 17168.809 15468775 90970 27145 0 136065 17169.972 15470790 86805 24795 0 128765 17171.006 15466395 90155 24410 0 134475 17172.17 15467900 92805 23720 0 136835 17173.204 15468365 90970 21595 0 136010 17174.239 20624845 121745 25920 0 178255 17175.403 15467400 81830 15215 0 120555 17176.438 15468590 84040 13560 0 126300 17177.472 15467410 88975 12415 0 137735 17178.508 15469615 89600 10835 0 135800 17179.672 15467280 89940 9915 0 139540 17180.707 15469295 91775 9765 0 141240 17181.743 15467230 90455 9840 0 138505 17182.908 15468360 86730 10000 0 130610 17183.944 15467715 92300 11315 0 139685 17184.979 20624475 120060 15675 0 183985 17186.145 15468660 90370 12350 0 136415 17187.181 15467885 91085 12765 0 138045 17188.217 15469100 90240 12825 0 137425 17189.383 15467885 89205 12775 0 135665 17190.29 15468335 80630 11615 0 121310 17191.456 15468520 84675 12215 0 129680 17192.623 15468090 77620 11245 0 116585 17193.659 15467705 86130 12535 0 127625 17194.826 15469570 91350 13365 0 138690 17195.993 20623190 121285 17925 0 179595 17196.901 15468200 91600 13690 0 137165 17198.068 15468675 83200 12595 0 122390 17199.105 15467485 90345 13815 0 135515 17200.143 15468465 91015 14085 0 134195 17201.181 15467960 91295 14275 0 137290 17202.348 15469315 85210 13470 0 123545 17203.386 15467460 83915 13355 0 123230 17204.425 15468335 90265 14440 0 137570 17205.593 15469210 91650 14735 0 138745 17206.501 20623465 120045 19355 0 176145 17207.67 15468245 91875 14815 0 135825 17208.838 15470310 92180 14855 0 139235 17209.877 15465895 92630 14900 0 135480 17211.046 15468160 90170 14460 0 130990 17212.085 15468880 85660 13690 0 126330 17213.124 15467430 86700 13800 0 132295 17214.164 15468960 81140 12885 0 119565 17215.333 15467450 91060 14405 0 135220 17216.373 15469825 90050 14240 0 131545 17217.413 20623390 120640 19065 0 181315 17218.583 15467605 88550 14035 0 128935 17219.623 15470120 84005 13355 0 124890 17220.663 15466770 89205 14240 0 131425 17221.833 15468240 89645 14385 0 132490 17222.874 15468085 87205 14085 0 126430 17223.914 15468575 91570 14875 0 133460 17224.955 15468110 88810 14515 0 137745 17226.126 15468550 85975 14155 0 129485 17227.167 15467505 86180 14280 0 132465 17228.208 20624700 115025 19185 0 184260 17229.379 15468710 87475 14695 0 140030 17230.421 15467640 87820 14840 0 136035 17231.462 15468505 87685 14890 0 132005 17232.504 15467960 77285 13205 0 115565 17233.676 15471585 80735 13835 0 122000 17234.848 15465170 83110 14280 0 137260 17235.89 15468275 84395 14560 0 128660 17236.932 15467975 87425 15125 0 136125 17237.974 20624725 117365 20350 0 172335 17239.147 15468355 88210 15330 0 131540 17240.189 15467905 86390 15015 0 138265 17241.232 15469570 87060 15135 0 135925 17242.275 15466870 87655 15225 0 133705 17243.448 15469610 84635 14705 0 129605 17244.491 15467850 85735 14865 0 137750 17245.665 15467405 87095 15080 0 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15380 0 100725 17608.014 15467870 86940 15650 0 101845 17609.238 15468630 74210 13365 0 93410 17610.326 15467995 82465 14855 0 97775 17611.414 15469455 79505 14330 0 96285 17612.639 20623320 108965 19635 0 130280 17613.727 15468005 66885 12080 0 87535 17614.816 15469395 77245 13920 0 94565 17615.905 15467000 83665 15095 0 99800 17617.13 15468630 86850 15665 0 102120 17618.219 15467585 85790 15485 0 100895 17619.308 15469580 80990 14630 0 97940 17620.67 15467215 83540 15090 0 99295 17621.895 15468540 76820 13875 0 95590 17622.849 20624555 114605 20705 0 132180 17624.075 15468020 80010 14475 0 95430 17625.301 15468415 74930 13545 0 92385 17626.391 15468410 70410 12745 0 88730 17627.481 15468825 69100 12510 0 88060 17628.572 15467115 71425 12915 0 89020 17629.662 15469575 85560 15480 0 98045 17630.753 15466510 86230 15615 0 99960 17631.98 15468755 87845 15910 0 100035 17633.071 15467795 87175 15795 0 98865 17634.162 20624170 114220 20700 0 131190 17635.39 15468825 87120 15800 0 97210 17636.617 15467975 86835 15750 0 97420 17637.572 15469530 76965 13965 0 92855 17638.801 15467385 71585 12990 0 89415 17639.892 15468150 72555 13155 0 89370 17641.121 15469070 82330 14945 0 95440 17642.213 15467560 84655 15370 0 96070 17643.305 15467920 76635 13915 0 91345 17644.397 15468895 86470 15715 0 95765 17645.49 20624135 114340 20780 0 127050 17646.582 15467955 87500 15900 0 97750 17647.675 15468630 75920 13805 0 92030 17648.905 15467700 76200 13855 0 91530 17649.861 15468465 72995 13270 0 88390 17651.227 15467795 80615 14660 0 92720 17652.457 15469800 79785 14525 0 93300 17653.688 15466795 74820 13605 0 90255 17654.781 15468530 79510 14470 0 92490 17655.875 15467915 82540 26040 0 130900 17657.106 20624450 113400 9630 0 90895 17658.2 15468550 86085 15680 0 96570 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/danger.prj���������������������������������������������������������0000644�0001750�0001750�00000032310�10227571165�017700� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.023 # This file created at 12:36:21 on 29 September, 2003 # using linux, perl 5.008, and Ifeffit 1.2.2 $old_group = 'fe_can_1'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',7112,'bkg_eshift','1.99527000000035','bkg_fixstep',0,'bkg_flatten','1','bkg_int','-0.422846343972228','bkg_kw',1,'bkg_nc0','0.209874560491238','bkg_nc1','-0.000141179727414875','bkg_nc2','4.85491971879279e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1281.77','bkg_pre1','-157.993899999999','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','6.32379789798204e-05','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','19.044','bkg_spl2e','1381.782','bkg_stan','None','bkg_step','1.6293','bkg_win','kaiser-bessel','bkg_z','Fe','deg_tol',0,'denominator','(fe77_010.i0)','detectors',[],'en_str','fe77_010.energy','fft_dk',2,'fft_edge','K','fft_kmax','19.044','fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_rsp',0,'is_xmu',1,'label','Fe/Ga alloy scan 1','line',-1,'mu_str','(fe77_010.if) / (fe77_010.i0)','not_data',0,'numerator','(fe77_010.if)','original_label','fe73ga27_010','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit @journal = system("hephaestus"); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','markersize' => '2','c2' => 'green4','q_pha' => '0','k_marked' => '1','e_mu' => 'm','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => '','q_marked' => 'qr','e_marked' => 'n','suppress_markers' => 0,'kmin' => '0','c6' => 'deeppink','r_env' => '0','emin' => '-30','r_win' => '0','rmin' => '0','borderline' => 'solid','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','pointfindercolor' => 'darkseagreen4','pointfinder' => '8','r_re' => '0','c9' => 'yellowgreen','q_win' => '0','e_norm' => '0','e_post' => '','marker' => '9','c7' => 'gold','e_mu0' => 'z','c0' => 'blue','c5' => 'brown','indicatorline' => 'dotted','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','bordercolor' => 'orange2','emax' => '50','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','fg' => 'black','kmax' => '15','c1' => 'red','indicatorcolor' => 'violetred','k_w' => '1','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/tieu300.dat��������������������������������������������������������0000644�0001750�0001750�00000027314�10103452650�017604� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR : TI EDGE EUTIO3 T=ROOM TEMP # NSLS filename: tieu.300 # NSLS/X11 EDC-5.02 26-Apr-95 23:49:40 E- ENERGY=2.584GEV # 2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0= 4966.0 NREG= 3 NPTS= 356 NSCLRS= 4 EF= .0 # SRB= -207.0 -27.1 30.0 746.8 # DEL= 19.995 .305 .070K # SEC= 1.000 1.000 1.000 # GAINS: I0=8 It=9 If=10 # OFFSETS: I0=51438 It=52000 If=47782 #--------------------------------------------------------------------- # energy xmu 0.4758985E+04 0.4984328E+00 0.4778979E+04 0.4556435E+00 0.4798972E+04 0.4134888E+00 0.4818976E+04 0.3719289E+00 0.4838963E+04 0.3308576E+00 0.4858956E+04 0.2908663E+00 0.4878951E+04 0.2519679E+00 0.4898958E+04 0.2130618E+00 0.4918951E+04 0.1755757E+00 0.4938951E+04 0.1392750E+00 0.4939247E+04 0.1387959E+00 0.4939555E+04 0.1382341E+00 0.4939851E+04 0.1377395E+00 0.4940172E+04 0.1369968E+00 0.4940468E+04 0.1364912E+00 0.4940776E+04 0.1358183E+00 0.4941073E+04 0.1354110E+00 0.4941394E+04 0.1347102E+00 0.4941690E+04 0.1343103E+00 0.4941986E+04 0.1336639E+00 0.4942295E+04 0.1332494E+00 0.4942616E+04 0.1324350E+00 0.4942913E+04 0.1319467E+00 0.4943209E+04 0.1316713E+00 0.4943518E+04 0.1310964E+00 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-.4132201E+00 0.5633561E+04 -.4230843E+00 0.5640653E+04 -.4326827E+00 0.5647764E+04 -.4425884E+00 0.5654928E+04 -.4519411E+00 0.5662127E+04 -.4611944E+00 0.5669347E+04 -.4702044E+00 0.5676603E+04 -.4801718E+00 0.5683928E+04 -.4900444E+00 0.5691241E+04 -.5000148E+00 0.5698624E+04 -.5097651E+00 0.5706061E+04 -.5194820E+00 0.5713484E+04 -.5290213E+00 ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/tieu301.dat��������������������������������������������������������0000644�0001750�0001750�00000027314�10103452650�017605� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR : TI EDGE EUTIO3 T=ROOM TEMP # NSLS filename: tieu.301 # NSLS/X11 EDC-5.02 27-Apr-95 00:08:38 E- ENERGY=2.584GEV # 2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0= 4966.0 NREG= 3 NPTS= 356 NSCLRS= 4 EF= .0 # SRB= -207.0 -27.1 30.0 746.8 # DEL= 19.995 .305 .070K # SEC= 1.000 1.000 1.000 # GAINS: I0=8 It=9 If=10 # OFFSETS: I0=51438 It=52000 If=47782 #--------------------------------------------------------------------- # energy xmu 0.4758985E+04 0.4952437E+00 0.4778979E+04 0.4521067E+00 0.4798972E+04 0.4103493E+00 0.4818976E+04 0.3686893E+00 0.4838963E+04 0.3281368E+00 0.4858956E+04 0.2880352E+00 0.4878951E+04 0.2494853E+00 0.4898958E+04 0.2106559E+00 0.4918951E+04 0.1732570E+00 0.4938951E+04 0.1371050E+00 0.4939247E+04 0.1369099E+00 0.4939555E+04 0.1362273E+00 0.4939851E+04 0.1357251E+00 0.4940172E+04 0.1351578E+00 0.4940468E+04 0.1346911E+00 0.4940776E+04 0.1340942E+00 0.4941073E+04 0.1335872E+00 0.4941394E+04 0.1329663E+00 0.4941690E+04 0.1324646E+00 0.4941986E+04 0.1319498E+00 0.4942295E+04 0.1315007E+00 0.4942616E+04 0.1307760E+00 0.4942913E+04 0.1303139E+00 0.4943209E+04 0.1297263E+00 0.4943518E+04 0.1292106E+00 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-.4152536E+00 0.5633561E+04 -.4250935E+00 0.5640653E+04 -.4349096E+00 0.5647764E+04 -.4444087E+00 0.5654928E+04 -.4536542E+00 0.5662127E+04 -.4629167E+00 0.5669347E+04 -.4722985E+00 0.5676603E+04 -.4822462E+00 0.5683928E+04 -.4920196E+00 0.5691241E+04 -.5019627E+00 0.5698624E+04 -.5118006E+00 0.5706061E+04 -.5214884E+00 0.5713484E+04 -.5310750E+00 ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/56_columns.dat�����������������������������������������������������0000644�0001750�0001750�00000505526�10103452650�020413� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������; Epics Scan 1 dimensional scan ; current scan = 1 ; scan dimension= 1 ; scan prefix = 13IDC: ; PV list: ; Storage Ring Current (S:SRcurrentAI.VAL) = 99.502468 ; Undulator Energy (ID13:Energy.VAL) = 6.4690943 ; FOE Mono angle readback (13IDA:m17.RBV) = 17.939665 ; Mono Energy drive val (13IDA:E:Energy.VAL) = 6419.0000 ; Mono Energy readback (13IDA:E:E_RBV) = 6423.0017 ; Undulator Gap (ID13:Gap.VAL) = 16.319875 ; Undulator Harmonic (ID13:HarmonicValue.VAL) = 1.0000000 ; ID H Beam Pos (BL13:SRID:HPosition.VAL) = -0.47979490 ; ID H Beam Angle (BL13:SRID:HAngle.VAL) = -243.52711 ; ID V Beam Pos (BL13:SRID:VPosition.VAL) = 0.15407154 ; ID V Beam Angle (BL13:SRID:VAngle.VAL) = -25.647289 ; FOE H Slit Pos (13IDA:m1.VAL) = -0.44999549 ; FOE H Slit Wid (13IDA:m2.VAL) = 1.0000000 ; FOE H Slit Pos (13IDA:m3.VAL) = -0.79999197 ; FOE V Slit Wid (13IDA:m4.VAL) = 0.50050005 ; FOE Pinhole Yup (13IDA:m5.VAL) = 0.29999542 ; FOE Pinhole Yin (13IDA:m6.VAL) = 0.29999542 ; FOE Pinhole Yout (13IDA:m7.VAL) = 0.29999542 ; FOE Pinhole Xup (13IDA:m8.VAL) = 1.7700806 ; FOE Pinhole Xdn (13IDA:m9.VAL) = 1.7700653 ; FOE Mono Yout (13IDA:m10.VAL) = 18.080298 ; FOE Mono Yin (13IDA:m11.VAL) = -0.017850504 ; FOE Mono Yup (13IDA:m12.VAL) = -0.052411934 ; FOE Mono Cage Y (13IDA:m13.VAL) = -1.6653345e-015 ; FOE Mono Z (13IDA:m14.VAL) = 57.627881 ; FOE Mono angle (13IDA:m17.VAL) = 17.939210 ; IDB Top Slit (13IDA:m24.VAL) = 36.770500 ; IDB Bottom Slit (13IDA:m25.VAL) = 31.070500 ; Spect Table Yup (13IDC:m1.VAL) = -10.000000 ; Spect Table Yin (13IDC:m2.VAL) = -10.000000 ; Spect Table Yout (13IDC:m3.VAL) = -10.000000 ; Spect Table Xup (13IDC:m4.VAL) = 37.360045 ; Spect Table Xdn (13IDC:m5.VAL) = 11.960045 ; Spect Table Ybase (13IDC:m6.VAL) = 114.55000 ; Table H Slit Pos (13IDC:m9.VAL) = -100.00000 ; Table H Slit Wid (13IDC:m10.VAL) = 200.00000 ; Table V Slit Pos (13IDC:m11.VAL) = 125.00000 ; Table V Slit Wid (13IDC:m12.VAL) = 250.00000 ; Sample Stage X drive (13IDC:m15.VAL) = 33.066502 ; Sample Stage X readback (13IDC:m15.RBV) = 33.066502 ; Sample Stage Y drive (13IDC:m16.VAL) = 268.19101 ; Sample Stage Y readback (13IDC:m16.RBV) = 268.19102 ; Sample Stage Z drive (13IDC:m13.VAL) = 44.869999 ; Sample Stage Z readback (13IDC:m13.RBV) = 44.869988 ; Microscope Height (13IDC:m44.VAL) = 232.55882 ; KB V mirror Ypos (13IDC:m17.VAL) = 10.000000 ; KB V mirror Yrot (13IDC:m18.VAL) = 3.5000001 ; KB V mirror Fup (13IDC:m19.VAL) = 1614.9806 ; KB V mirror Fdn (13IDC:m20.VAL) = 1565.0194 ; KB H mirror Xpos (13IDC:m21.VAL) = 20.000000 ; KB H mirror Xrot (13IDC:m22.VAL) = -4.0000000 ; KB H mirror Fup (13IDC:m23.VAL) = 1514.9336 ; KB H mirror Fdn (13IDC:m24.VAL) = 2284.9984 ; Microscope Y (13IDC:m41.VAL) = 0.070000000 ; Microscope X (13IDC:m43.VAL) = -900.00000 ; I0 sensitivity units (13IDC:A1sens_unit.VAL) = 2 ; I0 sensitivity value (13IDC:A1sens_num.VAL) = 0 ; I1 sensitivity units (13IDC:A2sens_unit.VAL) = 1 ; I1 sensitivity value (13IDC:A2sens_num.VAL) = 3 ; I2 sensitivity units (13IDC:A3sens_unit.VAL) = 1 ; I2 sensitivity value (13IDC:A3sens_num.VAL) = 7 ; scan began at time: Thu Jul 10 21:34:21 2003 ;===================================================== ; scan ended at time: Thu Jul 10 21:50:03 2003 ; n_points = 190 ; column labels: ; P1 = {Energy} --> 13IDA:E:Energy.VAL ; P2 = {Scaler Count Time} --> 13IDC:scaler1.TP ; P3 = {MCA Count Time} --> 13GE2:med:PresetReal ; D1 = {time} --> 13IDC:scaler1_calc1.VAL ; D2 = {i0} --> 13IDC:scaler1_calc2.VAL ; D3 = {i1} --> 13IDC:scaler1_calc3.VAL ; D4 = {preslit} --> 13IDC:scaler1_calc4.VAL ; D5 = {mca2: Cr Ka} --> 13GE2:med:mca2.R2 ; D6 = {mca3: Cr Ka} --> 13GE2:med:mca3.R2 ; D7 = {mca5: Cr Ka} --> 13GE2:med:mca5.R2 ; D8 = {mca6: Cr Ka} --> 13GE2:med:mca6.R2 ; D9 = {mca7: Cr Ka} --> 13GE2:med:mca7.R2 ; D10 = {mca8: Cr Ka} --> 13GE2:med:mca8.R2 ; D11 = {mca9: Cr Ka} --> 13GE2:med:mca9.R2 ; D12 = {mca10: Cr Ka} --> 13GE2:med:mca10.R2 ; D13 = {mca11: Cr Ka} --> 13GE2:med:mca11.R2 ; D14 = {mca12: Cr Ka} --> 13GE2:med:mca12.R2 ; D15 = {mca13: Cr Ka} --> 13GE2:med:mca13.R2 ; D16 = {mca15: Cr Ka} --> 13GE2:med:mca15.R2 ; D17 = {mca16: Cr Ka} --> 13GE2:med:mca16.R2 ; D18 = {mca2: Mn Ka} --> 13GE2:med:mca2.R3 ; D19 = {mca3: Mn Ka} --> 13GE2:med:mca3.R3 ; D20 = {mca5: Mn Ka} --> 13GE2:med:mca5.R3 ; D21 = {mca6: Mn Ka} --> 13GE2:med:mca6.R3 ; D22 = {mca7: Mn Ka} --> 13GE2:med:mca7.R3 ; D23 = {mca8: Mn Ka} --> 13GE2:med:mca8.R3 ; D24 = {mca9: Mn Ka} --> 13GE2:med:mca9.R3 ; D25 = {mca10: Mn Ka} --> 13GE2:med:mca10.R3 ; D26 = {mca11: Mn Ka} --> 13GE2:med:mca11.R3 ; D27 = {mca12: Mn Ka} --> 13GE2:med:mca12.R3 ; D28 = {mca13: Mn Ka} --> 13GE2:med:mca13.R3 ; D29 = {mca15: Mn Ka} --> 13GE2:med:mca15.R3 ; D30 = {mca16: Mn Ka} --> 13GE2:med:mca16.R3 ; D31 = {mca2: Fe Ka} --> 13GE2:med:mca2.R4 ; D32 = {mca3: Fe Ka} --> 13GE2:med:mca3.R4 ; D33 = {mca5: Fe Ka} --> 13GE2:med:mca5.R4 ; D34 = {mca6: Fe Ka} --> 13GE2:med:mca6.R4 ; D35 = {mca7: Fe Ka} --> 13GE2:med:mca7.R4 ; D36 = {mca8: Fe Ka} --> 13GE2:med:mca8.R4 ; D37 = {mca10: Fe Ka} --> 13GE2:med:mca10.R4 ; D38 = {mca12: Fe Ka} --> 13GE2:med:mca12.R4 ; D39 = {mca15: Fe Ka} --> 13GE2:med:mca15.R4 ; D40 = {mca16: Fe Ka} --> 13GE2:med:mca16.R4 ; D41 = {mca2: 13GE2:med:mca2.IDTIM} --> 13GE2:med:mca2.IDTIM ; D42 = {mca3: 13GE2:med:mca3.IDTIM} --> 13GE2:med:mca3.IDTIM ; D43 = {mca5: 13GE2:med:mca5.IDTIM} --> 13GE2:med:mca5.IDTIM ; D44 = {mca6: 13GE2:med:mca6.IDTIM} --> 13GE2:med:mca6.IDTIM ; D45 = {mca7: 13GE2:med:mca7.IDTIM} --> 13GE2:med:mca7.IDTIM ; D46 = {mca8: 13GE2:med:mca8.IDTIM} --> 13GE2:med:mca8.IDTIM ; D47 = {mca9: 13GE2:med:mca9.IDTIM} --> 13GE2:med:mca9.IDTIM ; D48 = {mca10: 13GE2:med:mca10.IDTIM} --> 13GE2:med:mca10.IDTIM ; D49 = {mca11: 13GE2:med:mca11.IDTIM} --> 13GE2:med:mca11.IDTIM ; D50 = {mca12: 13GE2:med:mca12.IDTIM} --> 13GE2:med:mca12.IDTIM ; D51 = {mca13: 13GE2:med:mca13.IDTIM} --> 13GE2:med:mca13.IDTIM ; D52 = {mca15: 13GE2:med:mca15.IDTIM} --> 13GE2:med:mca15.IDTIM ; D53 = {mca16: 13GE2:med:mca16.IDTIM} --> 13GE2:med:mca16.IDTIM ;-------------------------------------------- ; P1 P2 P3 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6419.002 3.000000 3.000000 3.000000e+007 235179.3 995237.0 902095.8 10.00000 11.00000 8.000000 2797.000 3368.000 3261.000 1518.000 3208.000 1367.000 3578.000 3186.000 24.00000 2984.000 12.00000 15.00000 11.00000 1542.000 1578.000 2146.000 1665.000 2038.000 1268.000 2032.000 2596.000 35.00000 2445.000 205.0000 260.0000 224.0000 33815.00 40242.00 50126.00 53426.00 52513.00 438.0000 59669.00 0.08203401 0.1558360 0.7267047 1.099592 1.176151 1.059076 1.872074 1.309079 1.789420 1.438995 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��������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/chi_cu.dat���������������������������������������������������������0000644�0001750�0001750�00000060130�10103452650�017636� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ Copper example Feff 6.01a potph 4.12 Abs Z=29 Rmt= 1.291 Rnm= 1.427 K shell Pot 1 Z=29 Rmt= 1.275 Rnm= 1.395 Gam_ch=1.761E+00 H-L exch Mu=-5.515E+00 kf=1.799E+00 Vint=-1.785E+01 Rs_int= 2.016 S02 1.000 Feff 6.01a ff2chi 2.01 Curved wave amplitude ratio filter 4.000% file sig2 cw amp ratio deg nlegs r effective feff0001.dat 0.00000 100.00 12.00 2 2.5527 feff0002.dat 0.00000 22.98 6.00 2 3.6100 feff0003.dat 0.00000 10.59 48.00 3 3.8290 feff0004.dat 0.00000 8.65 48.00 3 4.3577 feff0005.dat 0.00000 55.40 24.00 2 4.4213 feff0006.dat 0.00000 10.62 48.00 3 4.7633 feff0007.dat 0.00000 21.82 96.00 3 4.7633 feff0008.dat 0.00000 18.93 12.00 2 5.1053 feff0009.dat 0.00000 8.46 12.00 3 5.1053 feff0010.dat 0.00000 43.71 24.00 3 5.1053 feff0011.dat 0.00000 8.21 12.00 4 5.1053 feff0014.dat 0.00000 32.80 12.00 4 5.1053 feff0018.dat 0.00000 4.14 48.00 3 5.2920 feff0019.dat 0.00000 4.09 48.00 3 5.2920 feff0021.dat 0.00000 4.80 48.00 3 5.6977 feff0022.dat 0.00000 27.86 24.00 2 5.7079 feff0023.dat 0.00000 8.66 48.00 3 5.9353 feff0024.dat 0.00000 7.11 48.00 3 5.9353 feff0025.dat 0.00000 7.70 48.00 3 5.9353 feff0026.dat 0.00000 5.08 96.00 3 6.0396 feff0027.dat 0.00000 5.50 96.00 3 6.0396 feff0028.dat 0.00000 5.28 96.00 4 6.0396 feff0029.dat 0.00000 5.39 96.00 4 6.0396 feff0035.dat 0.00000 7.17 8.00 2 6.2527 feff0036.dat 0.00000 4.41 96.00 3 6.3409 feff0037.dat 0.00000 5.99 96.00 3 6.3409 feff0038.dat 0.00000 4.92 96.00 3 6.3409 27/ 30 paths used ------------------------------------------------------------------------------- k chi mag phase @# 0.0000 -2.297905E-01 3.141862E-01 -2.321245E+00 0.0500 -2.374350E-01 3.171674E-01 -2.295628E+00 0.1000 -2.449728E-01 3.200363E-01 -2.269847E+00 0.1500 -2.523904E-01 3.227944E-01 -2.243898E+00 0.2000 -2.596743E-01 3.254435E-01 -2.217774E+00 0.2500 -2.746407E-01 3.334138E-01 -2.173646E+00 0.3000 -2.892830E-01 3.409433E-01 -2.128490E+00 0.3500 -3.034670E-01 3.480258E-01 -2.082387E+00 0.4000 -3.170611E-01 3.546559E-01 -2.035406E+00 0.4500 -3.364913E-01 3.641377E-01 -1.962979E+00 0.5000 -3.539572E-01 3.726484E-01 -1.888862E+00 0.5500 -3.690586E-01 3.801736E-01 -1.813202E+00 0.6000 -3.814280E-01 3.867001E-01 -1.736111E+00 0.6500 -3.933801E-01 3.942534E-01 -1.637370E+00 0.7000 -4.001344E-01 4.003659E-01 -1.536794E+00 0.7500 -4.012600E-01 4.050149E-01 -1.434521E+00 0.8000 -3.964660E-01 4.081789E-01 -1.330656E+00 0.8500 -3.846289E-01 4.114232E-01 -1.207904E+00 0.9000 -3.647737E-01 4.128460E-01 -1.083407E+00 0.9500 -3.372126E-01 4.124168E-01 -9.573171E-01 1.0000 -3.025704E-01 4.101101E-01 -8.297734E-01 1.0500 -2.577350E-01 4.076072E-01 -6.845343E-01 1.1000 -2.062854E-01 4.028092E-01 -5.376478E-01 1.1500 -1.502817E-01 3.957333E-01 -3.895315E-01 1.2000 -9.206427E-02 3.864421E-01 -2.405487E-01 1.2500 -2.786788E-02 3.767951E-01 -7.402788E-02 1.3000 3.415039E-02 3.645310E-01 9.382065E-02 1.3500 9.068515E-02 3.496800E-01 2.623362E-01 1.4000 1.387636E-01 3.323366E-01 4.307356E-01 1.4500 1.815317E-01 3.139977E-01 6.164359E-01 1.5000 2.104751E-01 2.929937E-01 8.014428E-01 1.5500 2.244940E-01 2.695683E-01 9.841301E-01 1.6000 2.239740E-01 2.440575E-01 1.162277E+00 1.6500 2.117149E-01 2.169253E-01 1.351179E+00 1.7000 1.881650E-01 1.883303E-01 1.528900E+00 1.7500 1.579367E-01 1.590152E-01 1.687329E+00 1.8000 1.262586E-01 1.300296E-01 1.812220E+00 1.8500 9.712061E-02 1.021774E-01 1.886722E+00 1.9000 7.681502E-02 7.987802E-02 1.848622E+00 1.9500 6.836537E-02 6.870926E-02 1.670887E+00 2.0000 7.228106E-02 7.265906E-02 1.468748E+00 2.0500 8.844109E-02 8.968426E-02 1.404100E+00 2.1000 1.111976E-01 1.116317E-01 1.482578E+00 2.1500 1.335103E-01 1.338735E-01 1.644478E+00 2.2000 1.481034E-01 1.541822E-01 1.852535E+00 2.2500 1.450707E-01 1.703440E-01 2.122498E+00 2.3000 1.191596E-01 1.791401E-01 2.413864E+00 2.3500 7.416232E-02 1.803562E-01 2.717823E+00 2.4000 1.944405E-02 1.743269E-01 3.029822E+00 2.4500 -2.471297E-02 1.707881E-01 3.286802E+00 2.5000 -6.468117E-02 1.646514E-01 3.545308E+00 2.5500 -9.615468E-02 1.561912E-01 3.804767E+00 2.6000 -1.162186E-01 1.457148E-01 4.064859E+00 2.6500 -1.282720E-01 1.381679E-01 4.331617E+00 2.7000 -1.288107E-01 1.296368E-01 4.599439E+00 2.7500 -1.188396E-01 1.203048E-01 4.868619E+00 2.8000 -1.004247E-01 1.103483E-01 5.139732E+00 2.8500 -7.767530E-02 1.037692E-01 5.437329E+00 2.9000 -5.040531E-02 9.698567E-02 5.736663E+00 2.9500 -2.181846E-02 9.007452E-02 6.038525E+00 3.0000 5.048446E-03 8.310238E-02 6.343973E+00 3.0500 3.032025E-02 8.011678E-02 6.671307E+00 3.1000 5.058191E-02 7.715765E-02 6.998117E+00 3.1500 6.406972E-02 7.421686E-02 7.324913E+00 3.2000 6.983472E-02 7.128091E-02 7.652202E+00 3.2500 7.195114E-02 7.245240E-02 7.971681E+00 3.3000 6.670313E-02 7.352657E-02 8.288204E+00 3.3500 5.456185E-02 7.448059E-02 8.602696E+00 3.4000 3.667626E-02 7.527897E-02 8.915892E+00 3.4500 1.664972E-02 7.781647E-02 9.209150E+00 3.5000 -6.008224E-03 7.979064E-02 9.500150E+00 3.5500 -2.885719E-02 8.117700E-02 9.788211E+00 3.6000 -4.946762E-02 8.198656E-02 1.007249E+01 3.6500 -6.626944E-02 8.301883E-02 1.034916E+01 3.7000 -7.715435E-02 8.283753E-02 1.062300E+01 3.7500 -8.103688E-02 8.148880E-02 1.089021E+01 3.8000 -7.826559E-02 7.917216E-02 1.114705E+01 3.8500 -6.988933E-02 7.608159E-02 1.140182E+01 3.9000 -5.725909E-02 7.191523E-02 1.164538E+01 3.9500 -4.276902E-02 6.687573E-02 1.187248E+01 4.0000 -2.885927E-02 6.128575E-02 1.207606E+01 4.0500 -1.652166E-02 5.506351E-02 1.226163E+01 4.1000 -7.801023E-03 4.903978E-02 1.240662E+01 4.1500 -2.988651E-03 4.403576E-02 1.249845E+01 4.2000 -1.287645E-03 4.113843E-02 1.253507E+01 4.2500 -9.064955E-04 4.041666E-02 1.254394E+01 4.3000 -3.733374E-04 4.293542E-02 1.255768E+01 4.3500 2.336058E-03 4.828926E-02 1.261477E+01 4.4000 8.829696E-03 5.558391E-02 1.272590E+01 4.4500 1.937787E-02 6.312273E-02 1.287840E+01 4.5000 3.384826E-02 7.108062E-02 1.306269E+01 4.5500 5.107383E-02 7.899673E-02 1.326940E+01 4.6000 6.910976E-02 8.653759E-02 1.349135E+01 4.6500 8.507871E-02 9.302509E-02 1.372083E+01 4.7000 9.724970E-02 9.886053E-02 1.395640E+01 4.7500 1.037761E-01 1.039528E-01 1.419549E+01 4.8000 1.034501E-01 1.082508E-01 1.443610E+01 4.8500 9.575617E-02 1.113860E-01 1.467332E+01 4.9000 8.152100E-02 1.138440E-01 1.490980E+01 4.9500 6.176902E-02 1.156679E-01 1.514461E+01 5.0000 3.799394E-02 1.169209E-01 1.537700E+01 5.0500 1.217377E-02 1.178054E-01 1.560444E+01 5.1000 -1.434289E-02 1.183803E-01 1.582942E+01 5.1500 -4.002325E-02 1.187193E-01 1.605183E+01 5.2000 -6.352680E-02 1.188939E-01 1.627166E+01 5.2500 -8.410853E-02 1.189771E-01 1.649311E+01 5.3000 -1.004047E-01 1.189382E-01 1.671299E+01 5.3500 -1.116930E-01 1.187895E-01 1.693136E+01 5.4000 -1.175242E-01 1.185323E-01 1.714825E+01 5.4500 -1.173423E-01 1.177623E-01 1.736323E+01 5.5000 -1.117015E-01 1.168356E-01 1.757631E+01 5.5500 -1.011140E-01 1.157458E-01 1.778703E+01 5.6000 -8.638196E-02 1.144961E-01 1.799474E+01 5.6500 -6.822364E-02 1.130128E-01 1.820145E+01 5.7000 -4.816231E-02 1.114524E-01 1.840270E+01 5.7500 -2.745326E-02 1.099582E-01 1.859722E+01 5.8000 -7.135105E-03 1.087461E-01 1.878390E+01 5.8500 1.202114E-02 1.079000E-01 1.896120E+01 5.9000 2.997940E-02 1.080712E-01 1.913065E+01 5.9500 4.722516E-02 1.096611E-01 1.929477E+01 6.0000 6.459029E-02 1.130304E-01 1.945782E+01 6.0500 8.290897E-02 1.183197E-01 1.962596E+01 6.1000 1.026078E-01 1.256995E-01 1.980452E+01 6.1500 1.231129E-01 1.350082E-01 1.999743E+01 6.2000 1.426128E-01 1.459313E-01 2.020668E+01 6.2500 1.580411E-01 1.580530E-01 2.043259E+01 6.3000 1.654198E-01 1.709015E-01 2.067431E+01 6.3500 1.605666E-01 1.839831E-01 2.093039E+01 6.4000 1.400700E-01 1.968031E-01 2.119920E+01 6.4500 1.023396E-01 2.088796E-01 2.147912E+01 6.5000 4.847492E-02 2.197531E-01 2.176873E+01 6.5500 -1.804316E-02 2.283617E-01 2.207024E+01 6.6000 -8.879179E-02 2.347774E-01 2.237900E+01 6.6500 -1.543017E-01 2.386925E-01 2.269407E+01 6.7000 -2.048370E-01 2.398615E-01 2.301474E+01 6.7500 -2.322894E-01 2.381046E-01 2.334048E+01 6.8000 -2.319255E-01 2.333104E-01 2.367096E+01 6.8500 -2.035747E-01 2.254388E-01 2.400600E+01 6.9000 -1.519405E-01 2.145221E-01 2.434569E+01 6.9500 -8.590077E-02 2.006656E-01 2.469038E+01 7.0000 -1.688807E-02 1.840481E-01 2.504085E+01 7.0500 4.329146E-02 1.642337E-01 2.539949E+01 7.1000 8.440659E-02 1.423856E-01 2.576728E+01 7.1500 1.011438E-01 1.189536E-01 2.614926E+01 7.2000 9.348172E-02 9.450705E-02 2.655610E+01 7.2500 6.654816E-02 6.987889E-02 2.701353E+01 7.3000 2.936425E-02 4.676181E-02 2.759541E+01 7.3500 -7.236161E-03 3.052914E-02 2.851364E+01 7.4000 -3.304203E-02 3.335684E-02 2.970764E+01 7.4500 -4.071206E-02 5.127985E-02 3.049870E+01 7.5000 -2.734177E-02 7.281048E-02 3.103097E+01 7.5500 5.347394E-03 9.374644E-02 3.147300E+01 7.6000 4.998868E-02 1.132689E-01 3.187300E+01 7.6500 9.696158E-02 1.307852E-01 3.225105E+01 7.7000 1.360207E-01 1.459410E-01 3.261589E+01 7.7500 1.584890E-01 1.585067E-01 3.297179E+01 7.8000 1.590219E-01 1.683392E-01 3.332099E+01 7.8500 1.365869E-01 1.753664E-01 3.366466E+01 7.9000 9.449774E-02 1.795797E-01 3.400338E+01 7.9500 3.955074E-02 1.810294E-01 3.433727E+01 8.0000 -1.949743E-02 1.798223E-01 3.466616E+01 8.0500 -7.381837E-02 1.758836E-01 3.499064E+01 8.1000 -1.158299E-01 1.697276E-01 3.530862E+01 8.1500 -1.411097E-01 1.616273E-01 3.561896E+01 8.2000 -1.486231E-01 1.519086E-01 3.591996E+01 8.2500 -1.404941E-01 1.409563E-01 3.620932E+01 8.3000 -1.211402E-01 1.292244E-01 3.648391E+01 8.3500 -9.601506E-02 1.172518E-01 3.673966E+01 8.4000 -7.027331E-02 1.056812E-01 3.697168E+01 8.4500 -4.766766E-02 9.526933E-02 3.717511E+01 8.5000 -2.991702E-02 8.685660E-02 3.734747E+01 8.5500 -1.662975E-02 8.133826E-02 3.749321E+01 8.6000 -5.812025E-03 7.909580E-02 3.762557E+01 8.6500 5.176000E-03 8.002934E-02 3.776383E+01 8.7000 1.863015E-02 8.346546E-02 3.792422E+01 8.7500 3.563253E-02 8.843289E-02 3.811383E+01 8.8000 5.557116E-02 9.396845E-02 3.833188E+01 8.8500 7.617683E-02 9.927737E-02 3.857375E+01 8.9000 9.406245E-02 1.037654E-01 3.883401E+01 8.9500 1.056118E-01 1.070164E-01 3.910771E+01 9.0000 1.079684E-01 1.087605E-01 3.939067E+01 9.0500 9.983519E-02 1.089002E-01 3.968082E+01 9.1000 8.181532E-02 1.073100E-01 3.997366E+01 9.1500 5.652138E-02 1.040266E-01 4.026630E+01 9.2000 2.788217E-02 9.916740E-02 4.055570E+01 9.2500 2.172397E-04 9.292951E-02 4.083837E+01 9.3000 -2.276905E-02 8.559346E-02 4.110996E+01 9.3500 -3.880181E-02 7.753392E-02 4.136482E+01 9.4000 -4.744166E-02 6.923964E-02 4.159556E+01 9.4500 -4.998362E-02 6.134159E-02 4.179316E+01 9.5000 -4.889568E-02 5.462983E-02 4.194922E+01 9.5500 -4.687457E-02 4.991633E-02 4.206060E+01 9.6000 -4.634629E-02 4.806539E-02 4.214325E+01 9.6500 -4.843427E-02 4.924259E-02 4.223006E+01 9.7000 -5.275865E-02 5.285634E-02 4.235070E+01 9.7500 -5.761875E-02 5.793113E-02 4.251540E+01 9.8000 -6.056203E-02 6.355075E-02 4.271941E+01 9.8500 -5.915210E-02 6.903557E-02 4.295320E+01 9.9000 -5.170281E-02 7.393651E-02 4.320790E+01 9.9500 -3.777402E-02 7.798195E-02 4.347663E+01 10.0000 -1.831098E-02 8.103031E-02 4.375435E+01 10.0500 4.678861E-03 8.336559E-02 4.403845E+01 10.1000 2.853921E-02 8.468354E-02 4.432604E+01 10.1500 5.029015E-02 8.503338E-02 4.461511E+01 10.2000 6.733144E-02 8.450297E-02 4.490427E+01 10.2500 7.785479E-02 8.320306E-02 4.519259E+01 10.3000 8.103251E-02 8.125168E-02 4.547963E+01 10.3500 7.699176E-02 7.875898E-02 4.576533E+01 10.4000 6.664273E-02 7.581354E-02 4.605006E+01 10.4500 5.145120E-02 7.247180E-02 4.633447E+01 10.5000 3.322911E-02 6.875209E-02 4.661945E+01 10.5500 1.397320E-02 6.463451E-02 4.690598E+01 10.6000 -4.265736E-03 6.006674E-02 4.719497E+01 10.6500 -1.953006E-02 5.497486E-02 4.748708E+01 10.7000 -3.016167E-02 4.927713E-02 4.778258E+01 10.7500 -3.507400E-02 4.289868E-02 4.808112E+01 10.8000 -3.404149E-02 3.578513E-02 4.838124E+01 10.8500 -2.791116E-02 2.791461E-02 4.867896E+01 10.9000 -1.862438E-02 1.931159E-02 4.896226E+01 10.9500 -8.966124E-03 1.009788E-02 4.917268E+01 11.0000 -2.031036E-03 2.441652E-03 4.810628E+01 11.0500 -4.761544E-04 1.099305E-02 4.716722E+01 11.1000 -5.913495E-03 2.180902E-02 4.739848E+01 11.1500 -1.812633E-02 3.293049E-02 4.770678E+01 11.2000 -3.489447E-02 4.408287E-02 4.803726E+01 11.2500 -5.229803E-02 5.503224E-02 4.837814E+01 11.3000 -6.551855E-02 6.554917E-02 4.872525E+01 11.3500 -6.997610E-02 7.541002E-02 4.907663E+01 11.4000 -6.252883E-02 8.440268E-02 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1.034507E+02 18.8000 -1.619077E-03 1.444932E-02 1.037848E+02 18.8500 -6.479422E-03 1.470572E-02 1.041288E+02 18.9000 -1.059461E-02 1.466280E-02 1.044800E+02 18.9500 -1.315532E-02 1.432301E-02 1.048368E+02 19.0000 -1.368454E-02 1.369869E-02 1.051979E+02 19.0500 -1.221250E-02 1.285821E-02 1.055616E+02 19.1000 -9.114935E-03 1.177743E-02 1.059291E+02 19.1500 -5.148725E-03 1.048711E-02 1.063010E+02 19.2000 -1.218846E-03 9.022693E-03 1.066787E+02 19.2500 1.847895E-03 7.423653E-03 1.070657E+02 19.3000 3.499468E-03 5.733916E-03 1.074706E+02 19.3500 3.576022E-03 4.006791E-03 1.079170E+02 19.4000 2.322418E-03 2.336707E-03 1.084956E+02 19.4500 2.995408E-04 1.171964E-03 1.096973E+02 19.5000 -1.775738E-03 1.888623E-03 1.111790E+02 19.5500 -3.215984E-03 3.374624E-03 1.118344E+02 19.6000 -3.525743E-03 4.885929E-03 1.122912E+02 19.6500 -2.503811E-03 6.314361E-03 1.126896E+02 19.7000 -2.675051E-04 7.627711E-03 1.130623E+02 19.7500 2.796820E-03 8.812660E-03 1.134203E+02 19.8000 6.134959E-03 9.865213E-03 1.137685E+02 19.8500 9.146668E-03 1.078769E-02 1.141093E+02 19.9000 1.129800E-02 1.158695E-02 1.144443E+02 19.9500 1.220311E-02 1.227276E-02 1.147747E+02 20.0000 1.166744E-02 1.285609E-02 1.151015E+02 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/tieu302.dat��������������������������������������������������������0000644�0001750�0001750�00000023013�10103452650�017576� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR : TI K-EDGE IN EUTIO AT 300K. # NSLS filename: tieuo.300 # NSLS/X11 EDC-5.02 10-Nov-95 00:09:22 E- ENERGY=2.584GEV # 2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0= 4966.0 NREG= 3 NPTS= 286 NSCLRS= 3 EF= .0 # SRB= -190.0 -30.0 30.0 1234.4 # DEL= 19.995 1.001 .070K # SEC= 1.000 1.000 1.000 # GAINS: I0=9 It=9 If=8 # OFFSETS: I0=49192 It=53981 If=356 #--------------------------------------------------------------------- # energy xmu 0.4775986E+04 0.1444641E+01 0.4795976E+04 0.1400682E+01 0.4815975E+04 0.1353980E+01 0.4835971E+04 0.1308055E+01 0.4855983E+04 0.1262931E+01 0.4875964E+04 0.1215647E+01 0.4895956E+04 0.1172267E+01 0.4915946E+04 0.1128537E+01 0.4935944E+04 0.1084967E+01 0.4936941E+04 0.1083064E+01 0.4937952E+04 0.1080693E+01 0.4938951E+04 0.1077988E+01 0.4939962E+04 0.1076342E+01 0.4940949E+04 0.1074631E+01 0.4941949E+04 0.1072057E+01 0.4942950E+04 0.1069959E+01 0.4943951E+04 0.1067535E+01 0.4944964E+04 0.1065975E+01 0.4945954E+04 0.1063590E+01 0.4946956E+04 0.1061733E+01 0.4947958E+04 0.1059356E+01 0.4948961E+04 0.1057169E+01 0.4949978E+04 0.1054915E+01 0.4950957E+04 0.1053008E+01 0.4951961E+04 0.1051316E+01 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Gš™>�p$D�¯GF�¦‹E�vÜE�HŠDš™>š™>��€@@���@���§(%E��€>����š™>—‹Gš™>�"D�gFF�¸ŠE�ÈÚE� ŠDš™>š™>��€@@���@���* %E��€>����š™>³—Gš™>�Ð5D�'\F�œ™E�2ñE�€—Dš™>š™>��€@@�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/InAsP_ave.dat������������������������������������������������������0000644�0001750�0001750�00000172663�10103452650�020230� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in e space of: # ** C:/spectra for calibration/inasp_1.dat (inasp_1) # ** C:/spectra for calibration/inasp_2.dat (inasp_2) # ** C:/spectra for calibration/inasp_3.dat (inasp_3) #------------------------ # ee xmu bkg stddev 11667.000 0.23654833 0.23654833 0.40002859E-01 11672.014 0.23313800 0.23313800 0.39963075E-01 11677.014 0.22980333 0.22980333 0.40106281E-01 11682.004 0.22645367 0.22645367 0.39760810E-01 11687.014 0.22305000 0.22305000 0.39523042E-01 11692.013 0.21981167 0.21981167 0.39606674E-01 11697.016 0.21668367 0.21668367 0.39554729E-01 11702.005 0.21348667 0.21348667 0.39502383E-01 11707.001 0.21001233 0.21001233 0.39317299E-01 11712.001 0.20652300 0.20652300 0.39119300E-01 11717.005 0.20342100 0.20342100 0.39028648E-01 11722.013 0.20054867 0.20054867 0.39078954E-01 11727.011 0.19773333 0.19773333 0.38854275E-01 11732.012 0.19469200 0.19469200 0.38890278E-01 11737.001 0.19147133 0.19147133 0.38731602E-01 11742.011 0.18846333 0.18846333 0.38705381E-01 11747.008 0.18504067 0.18504067 0.38949746E-01 11752.011 0.18220933 0.18220933 0.38676403E-01 11757.002 0.17956767 0.17956767 0.38572746E-01 11762.013 0.17642433 0.17642433 0.38716059E-01 11767.013 0.17323000 0.17323000 0.38638108E-01 11772.016 0.17032833 0.17032833 0.38556733E-01 11777.007 0.16725967 0.16725967 0.38648403E-01 11782.003 0.16389133 0.16389133 0.38172418E-01 11787.004 0.16107100 0.16107100 0.38364605E-01 11792.008 0.15825333 0.15825333 0.38165099E-01 11797.001 0.15539633 0.15539633 0.38462711E-01 11802.015 0.15284633 0.15284633 0.38353939E-01 11807.016 0.15018833 0.15018833 0.38142002E-01 11812.006 0.14772233 0.14772233 0.38256719E-01 11817.017 0.14523500 0.14523500 0.37987012E-01 11822.014 0.14275600 0.14275600 0.38177229E-01 11827.017 0.14049800 0.14049800 0.38005773E-01 11832.006 0.13864067 0.13864067 0.38082294E-01 11837.000 0.13740867 0.13740867 0.38031001E-01 11841.592 0.13700400 0.13700400 0.37859881E-01 11845.351 0.13743067 0.13743067 0.37922648E-01 11848.263 0.13887467 0.13887467 0.38101416E-01 11850.358 0.14064267 0.14064267 0.37950395E-01 11851.618 0.14233300 0.14233300 0.37846227E-01 11851.909 0.14241967 0.14241967 0.37886640E-01 11852.215 0.14296533 0.14296533 0.37875369E-01 11852.522 0.14363467 0.14363467 0.37928794E-01 11852.812 0.14430000 0.14430000 0.37870393E-01 11853.119 0.14500167 0.14500167 0.38023930E-01 11853.409 0.14567867 0.14567867 0.37595833E-01 11853.715 0.14646767 0.14646767 0.37772505E-01 11854.022 0.14729167 0.14729167 0.37494221E-01 11854.312 0.14812633 0.14812633 0.37850121E-01 11854.619 0.14914933 0.14914933 0.37845385E-01 11854.908 0.15005533 0.15005533 0.37558776E-01 11855.215 0.15123067 0.15123067 0.37593811E-01 11855.523 0.15248400 0.15248400 0.37642171E-01 11855.812 0.15365633 0.15365633 0.37485372E-01 11856.119 0.15530367 0.15530367 0.37479259E-01 11856.409 0.15673233 0.15673233 0.37437501E-01 11856.716 0.15849333 0.15849333 0.37691825E-01 11857.023 0.16042367 0.16042367 0.37339760E-01 11857.313 0.16247433 0.16247433 0.37532545E-01 11857.620 0.16461500 0.16461500 0.37398452E-01 11857.909 0.16710200 0.16710200 0.37658803E-01 11858.217 0.16991600 0.16991600 0.37442572E-01 11858.524 0.17309667 0.17309667 0.37659490E-01 11858.814 0.17622800 0.17622800 0.37576952E-01 11859.120 0.18017500 0.18017500 0.37511738E-01 11859.411 0.18446333 0.18446333 0.37458309E-01 11859.718 0.18941633 0.18941633 0.37404194E-01 11860.009 0.19480967 0.19480967 0.37224481E-01 11860.316 0.20120567 0.20120567 0.37393966E-01 11860.623 0.20878100 0.20878100 0.37461235E-01 11860.913 0.21708800 0.21708800 0.37410006E-01 11861.220 0.22747367 0.22747367 0.37265202E-01 11861.510 0.23918033 0.23918033 0.36933365E-01 11861.817 0.25413767 0.25413767 0.36861983E-01 11862.108 0.27165367 0.27165367 0.37120582E-01 11862.415 0.29403700 0.29403700 0.36919421E-01 11862.722 0.32280233 0.32280233 0.36850052E-01 11863.013 0.35809267 0.35809267 0.36745953E-01 11863.320 0.40789567 0.40789567 0.36881399E-01 11863.611 0.46818467 0.46818467 0.35422026E-01 11863.918 0.55438500 0.55438500 0.35725700E-01 11864.208 0.65705733 0.65705733 0.35570193E-01 11864.516 0.79277000 0.79277000 0.35080204E-01 11864.823 0.94139800 0.94139800 0.35261769E-01 11865.113 1.0753867 1.0753867 0.35175563E-01 11865.420 1.1876100 1.1876100 0.33649612E-01 11865.711 1.2556033 1.4200838 0.35064615E-01 11866.018 1.2883500 1.3928537 0.35715267E-01 11866.309 1.2973200 1.3678677 0.35591273E-01 11866.617 1.2991000 1.3422556 0.35216742E-01 11866.907 1.3034467 1.3189274 0.35573859E-01 11867.215 1.3100933 1.2949486 0.34886964E-01 11867.522 1.3126233 1.2718755 0.35029831E-01 11867.812 1.3075933 1.2508187 0.35163790E-01 11868.120 1.2942633 1.2292269 0.35458322E-01 11868.411 1.2766600 1.2095511 0.35590278E-01 11868.718 1.2558633 1.1895283 0.35455127E-01 11869.010 1.2347400 1.1711839 0.35580427E-01 11869.317 1.2122633 1.1526001 0.35877538E-01 11869.607 1.1922333 1.1357179 0.35988845E-01 11869.916 1.1739967 1.1184159 0.35893142E-01 11870.223 1.1560633 1.1019192 0.35530321E-01 11870.513 1.1392633 1.0869577 0.35763190E-01 11870.821 1.1211100 1.0717151 0.36053316E-01 11871.112 1.1033733 1.0579182 0.35761601E-01 11871.420 1.0837367 1.0439312 0.35823261E-01 11871.711 1.0616167 1.0312941 0.36301174E-01 11872.019 1.0322967 1.0185073 0.35992800E-01 11872.309 0.99956867 1.0070165 0.36167606E-01 11872.618 0.96206300 0.99533593 0.36108462E-01 11872.908 0.92818267 0.98489682 0.35838030E-01 11873.215 0.89706033 0.97437297 0.35843254E-01 11873.524 0.87348833 0.96432479 0.35925766E-01 11873.815 0.85842067 0.95534768 0.36217919E-01 11874.122 0.84952767 0.94636450 0.35879958E-01 11874.413 0.84647800 0.93828586 0.35859620E-01 11874.721 0.84733833 0.93022781 0.35877160E-01 11875.012 0.85126433 0.92304659 0.35880312E-01 11875.320 0.85795333 0.91588398 0.35898906E-01 11875.610 0.86492800 0.90954145 0.35868226E-01 11875.918 0.87201600 0.90321775 0.35890242E-01 11876.210 0.87702767 0.89760564 0.35942960E-01 11876.517 0.88067400 0.89208360 0.35864029E-01 11876.809 0.88174200 0.88718889 0.35570946E-01 11877.117 0.88149600 0.88237927 0.35769731E-01 11877.407 0.88016433 0.87817716 0.35698698E-01 11877.717 0.87832167 0.87401782 0.35885387E-01 11878.007 0.87626633 0.87042521 0.35777707E-01 11878.315 0.87363833 0.86690917 0.35789180E-01 11878.623 0.86836967 0.86369108 0.35454296E-01 11878.915 0.86352933 0.86090277 0.36084396E-01 11879.223 0.85931100 0.85821981 0.35592635E-01 11879.514 0.85408033 0.85592059 0.35707868E-01 11879.823 0.84796600 0.85371149 0.35871033E-01 11880.113 0.84170800 0.85184527 0.35562192E-01 11880.422 0.83577400 0.85006201 0.35858420E-01 11880.712 0.83088033 0.84856442 0.35860753E-01 11881.021 0.82617900 0.84715638 0.36049773E-01 11881.312 0.82243433 0.84597750 0.36009521E-01 11881.620 0.81974033 0.84488376 0.36257252E-01 11881.912 0.81810333 0.84397674 0.36196977E-01 11882.220 0.81738900 0.84314152 0.36477353E-01 11882.511 0.81781067 0.84245563 0.36341191E-01 11882.820 0.81898133 0.84182179 0.36122508E-01 11883.111 0.82095400 0.84130153 0.36194447E-01 11883.419 0.82401800 0.84081755 0.36165749E-01 11883.711 0.82705233 0.84040930 0.36215979E-01 11884.020 0.83103733 0.84001656 0.35495924E-01 11884.328 0.83555633 0.83965100 0.35785728E-01 11884.654 0.84098667 0.83927608 0.35670849E-01 11884.962 0.84622367 0.83892426 0.35749000E-01 11885.288 0.85184067 0.83855376 0.35647645E-01 11885.596 0.85692067 0.83820547 0.35741797E-01 11885.922 0.86215000 0.83783868 0.35607511E-01 11886.248 0.86677033 0.83747479 0.35545208E-01 11886.590 0.87121600 0.83709367 0.35710619E-01 11886.916 0.87421233 0.83673251 0.35658787E-01 11887.258 0.87645467 0.83635551 0.35673089E-01 11887.586 0.87633567 0.83599715 0.35682768E-01 11887.928 0.87500033 0.83562401 0.35634267E-01 11888.289 0.87269033 0.83523330 0.35430967E-01 11888.632 0.87009800 0.83486330 0.35915727E-01 11888.975 0.86659300 0.83449528 0.35770646E-01 11889.336 0.86357800 0.83411095 0.36119181E-01 11889.696 0.86115133 0.83372879 0.36091642E-01 11890.055 0.85880200 0.83335077 0.35799758E-01 11890.415 0.85794067 0.83297287 0.35430160E-01 11890.794 0.85834633 0.83257828 0.35226088E-01 11891.153 0.86012833 0.83220574 0.35499885E-01 11891.531 0.86319000 0.83181657 0.35284015E-01 11891.909 0.86739433 0.83142977 0.35452856E-01 11892.286 0.87237233 0.83104513 0.35261173E-01 11892.664 0.87750767 0.83066271 0.35360089E-01 11893.059 0.88200000 0.83026535 0.35248580E-01 11893.436 0.88570967 0.82988845 0.35163370E-01 11893.831 0.88787733 0.82949477 0.35168148E-01 11894.226 0.88809867 0.82910444 0.35189194E-01 11894.621 0.88605600 0.82871646 0.35262608E-01 11895.016 0.88232667 0.82833079 0.35249530E-01 11895.429 0.87687667 0.82792980 0.35328347E-01 11895.840 0.87007600 0.82753323 0.35324384E-01 11896.235 0.86338733 0.82715459 0.35434182E-01 11896.648 0.85588833 0.82676089 0.35425802E-01 11897.078 0.84805000 0.82635345 0.35419203E-01 11897.489 0.84055067 0.82596654 0.35592713E-01 11897.918 0.83319800 0.82556510 0.35674537E-01 11898.331 0.82609967 0.82518111 0.35826069E-01 11898.761 0.81985933 0.82478370 0.35422380E-01 11899.190 0.81420667 0.82438969 0.35370553E-01 11899.619 0.80974667 0.82399805 0.35243297E-01 11900.066 0.80603500 0.82359249 0.35202913E-01 11900.496 0.80364800 0.82320497 0.35098401E-01 11900.944 0.80172433 0.82280450 0.35160639E-01 11901.390 0.79980533 0.82240746 0.34928443E-01 11901.837 0.79857933 0.82201214 0.35202834E-01 11902.301 0.79666033 0.82160503 0.34852057E-01 11902.749 0.79451333 0.82121379 0.35261668E-01 11903.212 0.79240100 0.82081194 0.35547922E-01 11903.677 0.78960700 0.82041172 0.35239654E-01 11904.124 0.78715500 0.82002873 0.35382314E-01 11904.606 0.78441033 0.81961899 0.35198379E-01 11905.070 0.78147967 0.81922641 0.35210067E-01 11905.553 0.77915367 0.81882104 0.35347845E-01 11906.016 0.77665833 0.81843426 0.35199851E-01 11906.499 0.77500200 0.81803397 0.35163353E-01 11906.980 0.77319300 0.81763778 0.35259909E-01 11907.462 0.77159467 0.81724260 0.35184091E-01 11907.962 0.77037267 0.81683593 0.35196377E-01 11908.442 0.76974967 0.81644716 0.35282825E-01 11908.942 0.76968633 0.81604554 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#1-D Scan File created 3/26/2002 3:26 AM by LabVIEW Control Panel # # User Comment: # MNC71 with added Zn (300 uM), Zn K edge, no CN32 # # # Detector Names / PVs: # I0/pncid:scaler1_netA.C IF/pncid:scaler1_netA.D dxp0:ROI1/pncaux:dxp_mca0.R1 dxp1:ROI1/pncaux:dxp_mca1.R1 dxp2:ROI1/pncaux:dxp_mca2.R1 # dxp3:ROI1/pncaux:dxp_mca3.R1 dxp4:ROI1/pncaux:dxp_mca4.R1 dxp5:ROI1/pncaux:dxp_mca5.R1 dxp6:ROI1/pncaux:dxp_mca6.R1 dxp7:ROI1/pncaux:dxp_mca7.R1 # dxp8:ROI1/pncaux:dxp_mca8.R1 dxp9:ROI1/pncaux:dxp_mca9.R1 dxp10:ROI1/pncaux:dxp_mca10.R1 dxp12:ROI1/pncaux:dxp_mca12.R1 ZnKa-Sum/pncid:userCalc1.VAL # # Positioner names/Drive PVs/Readback PVs: # Mono Energy */pncid:monoE.VAL/pncid:EnctoE.VAL Scaler preset time */pncid:scaler1.TP/ ID Gap 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������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/nio_001.xmu��������������������������������������������������������0000644�0001750�0001750�00000206631�10103452650�017622� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#------------------------ # energy xmu bkg 8131.9998 1.5458611 1.5461627 8131.9998 1.5463854 1.5462450 8131.9998 1.5464157 1.5449802 8131.9998 1.5465280 1.5437253 8132.3537 1.5462450 1.5429420 8133.0758 1.5449802 1.5419737 8133.7981 1.5437253 1.5416087 8134.4921 1.5429420 1.5401490 8135.1863 1.5419737 1.5402299 8135.8806 1.5416087 1.5400947 8136.5750 1.5401490 1.5390419 8137.2837 1.5402299 1.5371501 8137.9784 1.5400947 1.5358940 8138.6732 1.5390419 1.5348270 8139.3823 1.5371501 1.5347498 8140.0773 1.5358940 1.5348509 8140.7724 1.5348270 1.5344548 8141.4677 1.5347498 1.5337628 8142.1631 1.5348509 1.5318635 8142.8586 1.5344548 1.5312000 8143.5543 1.5337628 1.5303987 8144.2642 1.5318635 1.5297617 8144.9601 1.5312000 1.5293674 8145.6561 1.5303987 1.5295433 8146.3665 1.5297617 1.5289790 8147.0627 1.5293674 1.5275751 8147.7591 1.5295433 1.5265452 8148.4699 1.5289790 1.5256943 8149.1665 1.5275751 1.5250783 8149.8632 1.5265452 1.5246678 8150.5601 1.5256943 1.5247154 8151.2571 1.5250783 1.5241767 8151.9685 1.5246678 1.5221281 8152.6657 1.5247154 1.5212545 8153.3631 1.5241767 1.5205847 8154.0606 1.5221281 1.5200826 8154.7582 1.5212545 1.5193794 8155.4702 1.5205847 1.5192324 8156.1681 1.5200826 1.5190519 8156.8660 1.5193794 1.5178757 8157.5784 1.5192324 1.5165707 8158.2766 1.5190519 1.5155779 8158.9750 1.5178757 1.5152074 8159.6877 1.5165707 1.5148650 8160.3864 1.5155779 1.5141350 8161.0851 1.5152074 1.5139356 8161.7840 1.5148650 1.5135289 8162.4829 1.5141350 1.5134789 8163.1820 1.5139356 1.5124992 8163.8813 1.5135289 1.5105780 8164.5949 1.5134789 1.5095114 8165.2944 1.5124992 1.5088811 8165.9940 1.5105780 1.5083256 8166.7080 1.5095114 1.5072060 8167.4078 1.5088811 1.5070362 8168.1078 1.5083256 1.5065003 8168.8079 1.5072060 1.5062793 8169.5081 1.5070362 1.5058615 8170.2228 1.5065003 1.5045538 8170.9232 1.5062793 1.5033245 8171.6238 1.5058615 1.5024954 8172.3246 1.5045538 1.5020478 8173.0254 1.5033245 1.5011958 8173.7407 1.5024954 1.5005381 8174.4561 1.5020478 1.5000201 8175.1573 1.5011958 1.4992521 8175.8586 1.5005381 1.4983295 8176.5601 1.5000201 1.4976069 8177.2617 1.4992521 1.4971685 8177.9634 1.4983295 1.4965758 8178.6653 1.4976069 1.4957187 8179.3672 1.4971685 1.4952061 8180.0693 1.4965758 1.4946749 8180.7715 1.4957187 1.4938706 8181.4739 1.4952061 1.4932153 8182.1763 1.4946749 1.4925400 8182.8933 1.4938706 1.4924396 8183.6103 1.4932153 1.4918803 8184.2988 1.4925400 1.4908502 8185.0161 1.4924396 1.4905750 8185.7336 1.4918803 1.4902030 8186.4368 1.4908502 1.4891064 8187.1401 1.4905750 1.4884119 8187.8436 1.4902030 1.4876521 8188.5472 1.4891064 1.4870073 8189.2509 1.4884119 1.4861413 8189.9691 1.4876521 1.4854547 8190.6731 1.4870073 1.4845096 8191.3772 1.4861413 1.4837927 8192.0958 1.4854547 1.4831549 8192.8001 1.4845096 1.4824408 8193.4902 1.4837927 1.4815808 8194.2092 1.4831549 1.4810410 8194.9283 1.4824408 1.4803531 8195.6187 1.4815808 1.4796891 8196.3381 1.4810410 1.4791355 8197.0576 1.4803531 1.4782868 8197.7484 1.4796891 1.4781833 8198.4538 1.4791355 1.4777092 8199.1736 1.4782868 1.4777470 8199.8792 1.4781833 1.4767309 8200.5850 1.4777092 1.4754959 8201.2908 1.4777470 1.4748697 8201.9968 1.4767309 1.4737897 8202.7029 1.4754959 1.4732914 8203.4091 1.4748697 1.4725052 8204.1299 1.4737897 1.4716335 8204.8364 1.4732914 1.4710675 8205.5430 1.4725052 1.4702155 8206.2497 1.4716335 1.4694024 8206.9566 1.4710675 1.4689575 8207.6780 1.4702155 1.4683001 8208.3851 1.4694024 1.4675847 8209.0923 1.4689575 1.4672658 8209.7997 1.4683001 1.4662581 8210.5072 1.4675847 1.4656275 8211.2292 1.4672658 1.4651014 8211.9370 1.4662581 1.4647515 8212.6448 1.4656275 1.4642117 8213.3673 1.4651014 1.4638448 8214.0754 1.4647515 1.4629209 8214.7837 1.4642117 1.4623821 8215.4920 1.4638448 1.4614169 8216.2005 1.4629209 1.4608780 8216.9236 1.4623821 1.4599983 8217.6324 1.4614169 1.4593964 8218.3412 1.4608780 1.4583377 8219.0647 1.4599983 1.4578541 8219.7739 1.4593964 1.4568155 8220.4831 1.4583377 1.4560716 8221.1925 1.4578541 1.4552479 8221.9020 1.4568155 1.4548213 8222.6261 1.4560716 1.4541785 8223.3359 1.4552479 1.4533345 8224.0458 1.4548213 1.4529460 8224.7703 1.4541785 1.4521060 8225.4805 1.4533345 1.4512788 8226.1907 1.4529460 1.4506108 8226.9011 1.4521060 1.4498711 8227.6117 1.4512788 1.4491736 8228.3223 1.4506108 1.4484141 8229.0331 1.4498711 1.4478948 8229.7585 1.4491736 1.4471158 8230.4696 1.4484141 1.4466223 8231.1807 1.4478948 1.4459255 8231.9065 1.4471158 1.4454070 8232.6180 1.4466223 1.4444662 8233.3295 1.4459255 1.4440540 8234.0557 1.4454070 1.4437031 8234.7675 1.4444662 1.4432851 8235.4794 1.4440540 1.4424379 8236.1915 1.4437031 1.4418933 8236.9037 1.4432851 1.4410478 8237.6305 1.4424379 1.4404481 8238.3430 1.4418933 1.4397146 8239.0555 1.4410478 1.4388909 8239.7828 1.4404481 1.4379664 8240.4956 1.4397146 1.4377566 8241.1940 1.4388909 1.4369760 8241.9071 1.4379664 1.4362778 8242.6348 1.4377566 1.4357362 8243.3627 1.4369760 1.4349299 8244.0762 1.4362778 1.4343951 8244.7898 1.4357362 1.4335672 8245.5035 1.4349299 1.4329837 8246.2173 1.4343951 1.4325870 8246.9459 1.4335672 1.4319386 8247.6600 1.4329837 1.4312956 8248.3742 1.4325870 1.4307074 8249.0886 1.4319386 1.4301154 8249.8031 1.4312956 1.4296157 8250.5177 1.4307074 1.4288794 8251.2324 1.4301154 1.4281441 8251.9619 1.4296157 1.4276499 8252.6915 1.4288794 1.4270131 8253.4066 1.4281441 1.4265020 8254.1218 1.4276499 1.4256237 8254.8372 1.4270131 1.4252531 8255.5381 1.4265020 1.4242076 8256.2684 1.4256237 1.4233595 8256.9987 1.4252531 1.4227739 8257.7146 1.4242076 1.4220688 8258.4307 1.4233595 1.4215060 8259.1322 1.4227739 1.4210033 8259.8485 1.4220688 1.4201216 8260.5795 1.4215060 1.4195531 8261.3107 1.4210033 1.4188871 8262.0273 1.4201216 1.4181877 8262.7295 1.4195531 1.4176577 8263.4464 1.4188871 1.4168374 8264.1781 1.4181877 1.4162081 8264.9099 1.4176577 1.4156247 8265.6272 1.4168374 1.4151807 8266.3447 1.4162081 1.4144238 8267.0622 1.4156247 1.4136976 8267.7799 1.4151807 1.4131098 8268.5124 1.4144238 1.4122839 8269.2304 1.4136976 1.4118263 8269.9485 1.4131098 1.4109755 8270.6667 1.4122839 1.4106282 8271.3997 1.4118263 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�������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/cu150k.dat���������������������������������������������������������0000644�0001750�0001750�00000050760�10103452650�017424� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 15-Sep-92 04:05:24 E- ENERGY=2.584GEV # Cu foil, 150K x11 standard foil # 2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0= 8980.0 NREG= 3 NPTS= 636 NSCLRS= 3 EF= .0 # SRB= -205.8 -55.6 30.0 2381.3 # DEL= 10.020 .483 .050K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I If # GAINS 8 7 10 # OFFSETS 51284 50016 48319 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 8774.104 0.83825 8784.130 0.81923 8794.138 0.81490 8804.168 0.81050 8814.182 0.80592 8824.217 0.80126 8834.234 0.79693 8844.233 0.79284 8854.256 0.78835 8864.259 0.78394 8874.286 0.77983 8884.336 0.77579 8894.323 0.77169 8904.377 0.76751 8914.368 0.76367 8924.426 0.76025 8934.421 0.75678 8934.894 0.75686 8935.366 0.75675 8935.882 0.75678 8936.354 0.75639 8936.826 0.75616 8937.299 0.75614 8937.858 0.75640 8938.288 0.75599 8938.761 0.75575 8939.233 0.75558 8939.792 0.75549 8940.266 0.75524 8940.696 0.75535 8941.169 0.75512 8941.728 0.75487 8942.201 0.75475 8942.675 0.75484 8943.147 0.75455 8943.621 0.75451 8944.095 0.75447 8944.568 0.75428 8945.042 0.75430 8945.516 0.75395 8946.032 0.75395 8946.506 0.75393 8946.979 0.75376 8947.453 0.75389 8947.970 0.75364 8948.444 0.75371 8948.918 0.75376 8949.392 0.75379 8949.866 0.75364 8950.383 0.75340 8950.857 0.75332 8951.332 0.75337 8951.806 0.75322 8952.280 0.75313 8952.798 0.75348 8953.272 0.75320 8953.747 0.75345 8954.222 0.75328 8954.738 0.75321 8955.213 0.75323 8955.688 0.75335 8956.163 0.75356 8956.638 0.75341 8957.155 0.75366 8957.631 0.75344 8958.105 0.75367 8958.581 0.75370 8959.056 0.75367 8959.531 0.75401 8960.049 0.75406 8960.524 0.75438 8961.000 0.75469 8961.475 0.75532 8961.950 0.75498 8962.469 0.75530 8962.944 0.75540 8963.420 0.75575 8963.896 0.75610 8964.371 0.75674 8964.890 0.75727 8965.365 0.75752 8965.842 0.75834 8966.317 0.75854 8966.793 0.75927 8967.270 0.76002 8967.788 0.76131 8968.265 0.76231 8968.741 0.76277 8969.217 0.76420 8969.693 0.76569 8970.170 0.76712 8970.688 0.76889 8971.165 0.77186 8971.642 0.77360 8972.118 0.77641 8972.595 0.77952 8973.071 0.78444 8973.592 0.79052 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0.86781 11355.960 0.86400 11365.490 0.86064 ����������������horae-071~svn536/examples/athena/encoder/�����������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�017363� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/encoder/cu5.347.orig�����������������������������������������������0000644�0001750�0001750�00000070264�10167346625�021252� 0����������������������������������������������������������������������������������������������������ustar 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DELEND: 84788. 83804. 81216. 76752. 71076. SEC: 2.000 2.000 2.000 2.000 2.000 OFFSET: 1830. 1937. 366. 851. 4. 6. 137. 4. 6. 18. 641. 3. 2. 5. 61. 20. 93. 232. 0. 0. 0. 0. 0. 0. 5% CU/CAB IN H2 AT 40C 7 9 6-10-83 85290. 2.17205E+05 1.49807E+04 2.55340E+03 4.20569E+04 85240. 2.17414E+05 1.50367E+04 2.52190E+03 4.21724E+04 85190. 2.17511E+05 1.51827E+04 2.51640E+03 4.25164E+04 85140. 2.17690E+05 1.53212E+04 2.51990E+03 4.29349E+04 85090. 2.17892E+05 1.55002E+04 2.52140E+03 4.33874E+04 85040. 2.17986E+05 1.56257E+04 2.50990E+03 4.37934E+04 84990. 2.18223E+05 1.57872E+04 2.51040E+03 4.42059E+04 84940. 2.18474E+05 1.59622E+04 2.51140E+03 4.47344E+04 84890. 2.18710E+05 1.61412E+04 2.52790E+03 4.52304E+04 84840. 2.18860E+05 1.63097E+04 2.50890E+03 4.56939E+04 84790. 2.19184E+05 1.64897E+04 2.50740E+03 4.61919E+04 84740. 2.19351E+05 1.66467E+04 2.52190E+03 4.66639E+04 84732. 2.19463E+05 1.66882E+04 2.53040E+03 4.67069E+04 84724. 2.19445E+05 1.67282E+04 2.52390E+03 4.67819E+04 84716. 2.19517E+05 1.67512E+04 2.53090E+03 4.69814E+04 84708. 2.19107E+05 1.67107E+04 2.51340E+03 4.68234E+04 84700. 2.19217E+05 1.67577E+04 2.52740E+03 4.69554E+04 84692. 2.19255E+05 1.68017E+04 2.52540E+03 4.70134E+04 84684. 2.19404E+05 1.68357E+04 2.52040E+03 4.70959E+04 84676. 2.19406E+05 1.68507E+04 2.53790E+03 4.71219E+04 84668. 2.19409E+05 1.68887E+04 2.53240E+03 4.73399E+04 84660. 2.19279E+05 1.68927E+04 2.52740E+03 4.72749E+04 84652. 2.19322E+05 1.69297E+04 2.53340E+03 4.73879E+04 84644. 2.19358E+05 1.69407E+04 2.54190E+03 4.74784E+04 84636. 2.19369E+05 1.69557E+04 2.52990E+03 4.74994E+04 84628. 2.19368E+05 1.70047E+04 2.54940E+03 4.75244E+04 84620. 2.19471E+05 1.70182E+04 2.53340E+03 4.75224E+04 84612. 2.19305E+05 1.70297E+04 2.56290E+03 4.76599E+04 84604. 2.19541E+05 1.70802E+04 2.53840E+03 4.77179E+04 84596. 2.19538E+05 1.70922E+04 2.53340E+03 4.78319E+04 84588. 2.19607E+05 1.71302E+04 2.55140E+03 4.79254E+04 84580. 2.19676E+05 1.71572E+04 2.54990E+03 4.79779E+04 84572. 2.19587E+05 1.71757E+04 2.55340E+03 4.80769E+04 84564. 2.19624E+05 1.72092E+04 2.55940E+03 4.81239E+04 84556. 2.19697E+05 1.72242E+04 2.55840E+03 4.81969E+04 84548. 2.19496E+05 1.72227E+04 2.55490E+03 4.81589E+04 84540. 2.19620E+05 1.72457E+04 2.54990E+03 4.83124E+04 84532. 2.19592E+05 1.72762E+04 2.55640E+03 4.84039E+04 84524. 2.19725E+05 1.73097E+04 2.57690E+03 4.84929E+04 84516. 2.19831E+05 1.73677E+04 2.59390E+03 4.85444E+04 84508. 2.19782E+05 1.73717E+04 2.57990E+03 4.85214E+04 84500. 2.19887E+05 1.74152E+04 2.60340E+03 4.86389E+04 84492. 2.19825E+05 1.74072E+04 2.59040E+03 4.86434E+04 84484. 2.19861E+05 1.74232E+04 2.59690E+03 4.87099E+04 84476. 2.19724E+05 1.74432E+04 2.60690E+03 4.87569E+04 84468. 2.19964E+05 1.75032E+04 2.60990E+03 4.89109E+04 84460. 2.19905E+05 1.75212E+04 2.61590E+03 4.88719E+04 84452. 2.19803E+05 1.75252E+04 2.63390E+03 4.89599E+04 84444. 2.19971E+05 1.75597E+04 2.63940E+03 4.89639E+04 84436. 2.19908E+05 1.75697E+04 2.64040E+03 4.90429E+04 84428. 2.20036E+05 1.75902E+04 2.65290E+03 4.91319E+04 84420. 2.19875E+05 1.75812E+04 2.66890E+03 4.90704E+04 84412. 2.19981E+05 1.76162E+04 2.68940E+03 4.90784E+04 84404. 2.20166E+05 1.76532E+04 2.70940E+03 4.91694E+04 84396. 2.20081E+05 1.76557E+04 2.72040E+03 4.92464E+04 84388. 2.20157E+05 1.76642E+04 2.74940E+03 4.91559E+04 84380. 2.20073E+05 1.76597E+04 2.75290E+03 4.91339E+04 84372. 2.20142E+05 1.76652E+04 2.82040E+03 4.91579E+04 84364. 2.20272E+05 1.76542E+04 2.83740E+03 4.91164E+04 84356. 2.20144E+05 1.75977E+04 2.88940E+03 4.89109E+04 84348. 2.20325E+05 1.75772E+04 2.93290E+03 4.87389E+04 84340. 2.20330E+05 1.75247E+04 3.00790E+03 4.85324E+04 84332. 2.20242E+05 1.74037E+04 3.13940E+03 4.81444E+04 84324. 2.20397E+05 1.72642E+04 3.31140E+03 4.75464E+04 84316. 2.20257E+05 1.69492E+04 3.55990E+03 4.64799E+04 84308. 2.20394E+05 1.63827E+04 4.08490E+03 4.46449E+04 84300. 2.20223E+05 1.51172E+04 5.25840E+03 4.06634E+04 84292. 2.20200E+05 1.32097E+04 7.46890E+03 3.52314E+04 84284. 2.20337E+05 1.19262E+04 9.31440E+03 3.19979E+04 84276. 2.20160E+05 1.15142E+04 1.00989E+04 3.10219E+04 84268. 2.20095E+05 1.14337E+04 1.02524E+04 3.09759E+04 84260. 2.20030E+05 1.15072E+04 1.01829E+04 3.11859E+04 84252. 2.19898E+05 1.14962E+04 1.02529E+04 3.12459E+04 84244. 2.19889E+05 1.13707E+04 1.05534E+04 3.09644E+04 84236. 2.19283E+05 1.11467E+04 1.09454E+04 3.04504E+04 84228. 2.18522E+05 1.09322E+04 1.13359E+04 3.00999E+04 84220. 2.18099E+05 1.07422E+04 1.17914E+04 2.97639E+04 84212. 2.18263E+05 1.05202E+04 1.23139E+04 2.94044E+04 84204. 2.18805E+05 1.02552E+04 1.29514E+04 2.88364E+04 84196. 2.20138E+05 1.00687E+04 1.36629E+04 2.85639E+04 84188. 2.20613E+05 9.82820E+03 1.43919E+04 2.81219E+04 84180. 2.20809E+05 9.64120E+03 1.50974E+04 2.78269E+04 84172. 2.20807E+05 9.48320E+03 1.56789E+04 2.76854E+04 84164. 2.20546E+05 9.37570E+03 1.61244E+04 2.75324E+04 84156. 2.20695E+05 9.32120E+03 1.64324E+04 2.75204E+04 84148. 2.20540E+05 9.30570E+03 1.65174E+04 2.75014E+04 84140. 2.20492E+05 9.32420E+03 1.64939E+04 2.75089E+04 84132. 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2.32251E+05 1.58592E+04 2.00439E+04 4.57854E+04 81564. 2.32326E+05 1.59302E+04 2.00544E+04 4.60344E+04 81548. 2.32378E+05 1.59442E+04 2.00839E+04 4.59599E+04 81532. 2.32469E+05 1.60587E+04 2.01129E+04 4.63229E+04 81516. 2.32513E+05 1.60942E+04 2.01449E+04 4.63799E+04 81500. 2.32600E+05 1.61667E+04 2.01704E+04 4.66684E+04 81484. 2.32700E+05 1.62492E+04 2.02039E+04 4.68299E+04 81468. 2.32730E+05 1.63112E+04 2.02239E+04 4.70749E+04 81452. 2.32748E+05 1.64517E+04 2.02414E+04 4.74509E+04 81436. 2.32794E+05 1.64237E+04 2.02589E+04 4.73904E+04 81420. 2.32985E+05 1.65782E+04 2.02999E+04 4.76694E+04 81404. 2.33097E+05 1.66582E+04 2.03414E+04 4.81399E+04 81388. 2.33051E+05 1.66992E+04 2.04114E+04 4.81849E+04 81372. 2.33237E+05 1.67647E+04 2.04124E+04 4.83404E+04 81356. 2.33244E+05 1.67947E+04 2.04244E+04 4.84539E+04 81340. 2.33391E+05 1.69217E+04 2.04859E+04 4.88469E+04 81324. 2.33349E+05 1.69922E+04 2.04659E+04 4.90369E+04 81308. 2.33539E+05 1.71102E+04 2.05304E+04 4.93889E+04 81292. 2.33564E+05 1.71342E+04 2.05429E+04 4.93919E+04 81276. 2.33603E+05 1.72142E+04 2.06234E+04 4.96974E+04 81260. 2.33665E+05 1.72502E+04 2.06254E+04 4.97144E+04 81244. 2.33742E+05 1.74022E+04 2.06374E+04 5.01424E+04 81228. 2.33808E+05 1.74177E+04 2.06519E+04 5.02144E+04 81212. 2.33941E+05 1.75082E+04 2.06764E+04 5.05164E+04 81180. 2.33945E+05 1.76202E+04 2.07354E+04 5.08304E+04 81148. 2.34395E+05 1.78597E+04 2.07629E+04 5.14959E+04 81116. 2.34580E+05 1.80787E+04 2.08309E+04 5.22909E+04 81084. 2.34728E+05 1.82112E+04 2.08764E+04 5.26634E+04 81052. 2.34665E+05 1.83227E+04 2.09239E+04 5.29714E+04 81020. 2.35062E+05 1.86222E+04 2.09694E+04 5.38384E+04 80988. 2.35168E+05 1.87697E+04 2.10204E+04 5.42804E+04 80956. 2.35285E+05 1.89572E+04 2.10489E+04 5.49104E+04 80924. 2.35213E+05 1.90797E+04 2.10624E+04 5.51644E+04 80892. 2.34817E+05 1.92107E+04 2.10984E+04 5.56789E+04 80860. 2.34148E+05 1.94392E+04 2.10269E+04 5.63534E+04 80828. 2.35882E+05 1.97127E+04 2.11869E+04 5.70134E+04 80796. 2.35942E+05 1.99452E+04 2.12949E+04 5.78369E+04 80764. 2.35839E+05 2.00537E+04 2.12649E+04 5.81484E+04 80732. 2.33309E+05 2.00532E+04 2.11219E+04 5.81784E+04 80700. 2.36206E+05 2.04917E+04 2.13764E+04 5.92744E+04 80668. 2.37068E+05 2.06102E+04 2.14999E+04 5.96839E+04 80636. 2.36840E+05 2.07302E+04 2.15484E+04 5.98409E+04 80604. 2.37204E+05 2.10472E+04 2.16539E+04 6.08539E+04 80572. 2.37308E+05 2.12662E+04 2.16209E+04 6.15019E+04 80540. 2.37319E+05 2.13822E+04 2.17174E+04 6.17619E+04 80508. 2.37681E+05 2.18162E+04 2.17199E+04 6.32304E+04 80476. 2.37881E+05 2.20052E+04 2.18054E+04 6.36539E+04 80444. 2.37933E+05 2.22147E+04 2.18909E+04 6.42429E+04 80412. 2.38012E+05 2.24637E+04 2.19569E+04 6.51229E+04 80380. 2.38268E+05 2.26787E+04 2.20099E+04 6.58204E+04 80348. 2.38449E+05 2.29272E+04 2.20699E+04 6.65704E+04 80316. 2.38578E+05 2.31647E+04 2.21139E+04 6.71759E+04 80284. 2.38685E+05 2.33657E+04 2.21754E+04 6.79384E+04 80252. 2.38927E+05 2.37472E+04 2.22484E+04 6.90684E+04 80220. 2.39045E+05 2.39962E+04 2.23039E+04 6.97979E+04 80188. 2.39036E+05 2.40037E+04 2.23474E+04 6.96389E+04 80156. 2.39375E+05 2.44137E+04 2.24059E+04 7.09614E+04 80124. 2.39591E+05 2.46597E+04 2.24609E+04 7.16344E+04 80092. 2.39430E+05 2.47912E+04 2.25399E+04 7.20459E+04 80060. 2.39909E+05 2.52747E+04 2.25974E+04 7.35219E+04 80028. 2.40074E+05 2.54797E+04 2.26439E+04 7.40674E+04 79996. 2.40193E+05 2.58177E+04 2.26644E+04 7.52384E+04 79964. 2.40272E+05 2.60822E+04 2.27234E+04 7.61469E+04 79932. 2.40409E+05 2.64052E+04 2.28054E+04 7.69659E+04 79900. 2.40477E+05 2.66642E+04 2.28679E+04 7.79754E+04 79868. 2.40317E+05 2.68252E+04 2.28759E+04 7.82299E+04 79836. 2.40480E+05 2.72457E+04 2.29879E+04 7.95809E+04 79804. 2.40958E+05 2.75317E+04 2.30324E+04 8.05094E+04 79772. 2.40956E+05 2.77677E+04 2.30349E+04 8.11339E+04 79740. 2.41265E+05 2.83942E+04 2.31259E+04 8.31699E+04 79708. 2.40998E+05 2.86112E+04 2.31964E+04 8.38289E+04 79676. 2.40893E+05 2.88782E+04 2.31994E+04 8.46144E+04 79644. 2.41809E+05 2.92517E+04 2.33314E+04 8.58414E+04 79612. 2.41914E+05 2.95317E+04 2.34364E+04 8.66644E+04 79580. 2.41995E+05 2.98432E+04 2.34679E+04 8.77109E+04 79548. 2.42082E+05 3.00072E+04 2.34744E+04 8.80509E+04 79516. 2.42343E+05 3.05327E+04 2.35849E+04 8.96954E+04 79484. 2.42462E+05 3.09337E+04 2.36694E+04 9.09269E+04 79452. 2.42675E+05 3.12312E+04 2.36794E+04 9.17964E+04 79420. 2.42733E+05 3.15982E+04 2.37449E+04 9.30354E+04 79388. 2.42928E+05 3.19432E+04 2.38329E+04 9.40899E+04 79356. 2.43014E+05 3.22402E+04 2.38964E+04 9.49094E+04 79324. 2.43283E+05 3.28767E+04 2.40069E+04 9.69384E+04 79292. 2.43312E+05 3.31387E+04 2.40184E+04 9.77984E+04 79260. 2.43419E+05 3.34567E+04 2.40319E+04 9.87024E+04 79228. 2.43607E+05 3.39762E+04 2.41469E+04 1.00489E+05 79196. 2.43776E+05 3.43512E+04 2.42264E+04 1.01611E+05 79164. 2.43742E+05 3.44362E+04 2.42224E+04 1.01768E+05 79132. 2.43928E+05 3.50477E+04 2.43104E+04 1.03728E+05 79100. 2.44126E+05 3.55522E+04 2.44014E+04 1.05310E+05 79068. 2.44367E+05 3.62232E+04 2.44339E+04 1.07415E+05 79036. 2.44458E+05 3.63342E+04 2.45454E+04 1.07704E+05 79004. 2.44563E+05 3.67082E+04 2.45804E+04 1.08995E+05 78972. 2.44640E+05 3.71497E+04 2.45704E+04 1.10429E+05 78940. 2.44934E+05 3.78852E+04 2.47099E+04 1.12757E+05 78908. 2.44931E+05 3.81337E+04 2.47619E+04 1.13411E+05 78876. 2.45190E+05 3.86602E+04 2.49289E+04 1.15217E+05 78844. 2.45203E+05 3.89522E+04 2.49514E+04 1.15914E+05 78812. 2.45388E+05 3.93597E+04 2.49934E+04 1.17240E+05 78780. 2.45600E+05 3.99052E+04 2.50709E+04 1.18929E+05 78748. 2.45645E+05 4.02962E+04 2.50994E+04 1.20373E+05 78716. 2.45757E+05 4.08462E+04 2.51449E+04 1.21939E+05 78684. 2.45957E+05 4.12712E+04 2.52384E+04 1.23353E+05 78652. 2.46246E+05 4.19952E+04 2.53904E+04 1.25666E+05 78620. 2.46173E+05 4.21227E+04 2.53994E+04 1.25861E+05 78588. 2.46451E+05 4.29582E+04 2.54834E+04 1.28702E+05 78556. 2.46635E+05 4.35267E+04 2.55589E+04 1.30494E+05 78524. 2.46582E+05 4.37067E+04 2.55354E+04 1.30975E+05 78492. 2.46786E+05 4.44547E+04 2.56184E+04 1.33288E+05 78460. 2.46932E+05 4.51287E+04 2.57374E+04 1.35587E+05 78428. 2.46972E+05 4.56902E+04 2.57964E+04 1.37377E+05 78396. 2.47151E+05 4.60942E+04 2.58109E+04 1.38609E+05 78364. 2.47211E+05 4.66947E+04 2.59049E+04 1.40452E+05 78332. 2.47328E+05 4.71227E+04 2.60239E+04 1.42031E+05 78300. 2.47573E+05 4.77682E+04 2.60809E+04 1.44024E+05 78268. 2.47656E+05 4.84027E+04 2.61104E+04 1.45984E+05 78236. 2.47886E+05 4.90662E+04 2.61949E+04 1.48066E+05 78204. 2.47899E+05 4.95437E+04 2.62804E+04 1.49752E+05 78172. 2.48005E+05 5.00637E+04 2.63479E+04 1.51249E+05 78140. 2.48351E+05 5.10812E+04 2.64864E+04 1.54772E+05 78108. 2.48326E+05 5.13897E+04 2.65064E+04 1.55621E+05 78076. 2.48486E+05 5.19722E+04 2.65714E+04 1.57571E+05 78044. 2.48641E+05 5.30842E+04 2.66734E+04 1.61345E+05 78012. 2.48628E+05 5.33357E+04 2.67369E+04 1.61611E+05 77980. 2.48911E+05 5.43087E+04 2.68479E+04 1.65120E+05 77948. 2.48955E+05 5.46122E+04 2.68669E+04 1.66152E+05 77916. 2.49231E+05 5.54872E+04 2.70389E+04 1.68790E+05 77884. 2.49334E+05 5.59922E+04 2.70439E+04 1.70505E+05 77852. 2.49526E+05 5.68422E+04 2.71404E+04 1.73244E+05 77820. 2.49479E+05 5.75747E+04 2.72049E+04 1.75591E+05 77788. 2.49642E+05 5.83552E+04 2.73289E+04 1.78210E+05 77756. 2.49875E+05 5.93407E+04 2.73599E+04 1.81586E+05 77724. 2.49925E+05 5.96372E+04 2.74054E+04 1.82220E+05 77692. 2.50258E+05 6.06537E+04 2.75214E+04 1.85846E+05 77660. 2.50164E+05 6.11692E+04 2.75744E+04 1.87416E+05 77628. 2.50305E+05 6.19117E+04 2.77154E+04 1.89751E+05 77596. 2.50501E+05 6.28297E+04 2.77849E+04 1.92674E+05 77564. 2.50565E+05 6.33002E+04 2.78084E+04 1.94284E+05 77532. 2.50858E+05 6.46567E+04 2.79249E+04 1.98737E+05 77500. 2.50813E+05 6.49092E+04 2.79799E+04 1.99616E+05 77468. 2.50961E+05 6.57317E+04 2.80869E+04 2.02162E+05 77436. 2.51128E+05 6.64827E+04 2.81739E+04 2.04417E+05 77404. 2.51219E+05 6.72837E+04 2.82599E+04 2.07448E+05 77372. 2.51420E+05 6.83687E+04 2.83394E+04 2.10628E+05 77340. 2.51442E+05 6.89202E+04 2.83744E+04 2.12555E+05 77308. 2.51600E+05 6.99612E+04 2.84859E+04 2.15975E+05 77276. 2.51658E+05 7.04352E+04 2.85314E+04 2.17488E+05 77244. 2.51803E+05 7.15142E+04 2.86319E+04 2.20876E+05 77212. 2.52003E+05 7.25382E+04 2.87069E+04 2.24465E+05 77180. 2.51930E+05 7.28752E+04 2.88369E+04 2.25450E+05 77148. 2.52026E+05 7.39137E+04 2.88264E+04 2.28886E+05 77116. 2.52330E+05 7.49412E+04 2.89814E+04 2.32166E+05 77084. 2.52538E+05 7.63932E+04 2.90424E+04 2.37006E+05 77052. 2.52433E+05 7.65442E+04 2.91584E+04 2.37474E+05 77020. 2.52632E+05 7.78397E+04 2.92599E+04 2.41740E+05 76988. 2.52752E+05 7.85967E+04 2.93349E+04 2.44188E+05 76956. 2.52663E+05 7.90777E+04 2.93754E+04 2.45735E+05 76924. 2.52882E+05 8.00872E+04 2.95114E+04 2.49020E+05 76892. 2.52981E+05 8.10837E+04 2.96269E+04 2.52430E+05 76860. 2.53061E+05 8.18917E+04 2.96914E+04 2.55026E+05 76828. 2.53158E+05 8.28012E+04 2.97044E+04 2.57848E+05 76796. 2.53219E+05 8.37567E+04 2.97929E+04 2.61121E+05 76764. 2.53351E+05 8.47207E+04 2.98674E+04 2.64322E+05 76732. 2.53434E+05 8.55767E+04 3.00054E+04 2.66965E+05 76686. 2.53684E+05 8.73887E+04 3.01329E+04 2.72933E+05 76640. 2.53755E+05 8.86682E+04 3.02394E+04 2.77276E+05 76594. 2.53905E+05 9.02237E+04 3.04014E+04 2.82622E+05 76548. 2.53823E+05 9.13232E+04 3.04799E+04 2.86083E+05 76502. 2.53815E+05 9.35942E+04 3.05969E+04 2.93828E+05 76456. 2.51427E+05 9.44232E+04 3.04784E+04 2.96846E+05 76410. 2.55821E+05 9.59632E+04 3.10684E+04 3.01180E+05 76364. 2.55453E+05 9.75307E+04 3.11159E+04 3.06389E+05 76318. 2.55297E+05 9.88062E+04 3.12119E+04 3.10341E+05 76272. 2.55350E+05 1.00630E+05 3.13514E+04 3.16645E+05 76226. 2.55272E+05 1.01745E+05 3.14454E+04 3.20296E+05 76180. 2.55552E+05 1.03622E+05 3.15789E+04 3.26680E+05 76134. 2.55377E+05 1.04555E+05 3.16729E+04 3.29265E+05 76088. 2.53830E+05 1.06480E+05 3.16604E+04 3.35944E+05 76042. 2.55537E+05 1.07993E+05 3.19844E+04 3.41143E+05 75996. 2.55727E+05 1.09617E+05 3.20699E+04 3.46252E+05 75950. 2.55670E+05 1.11544E+05 3.21754E+04 3.52708E+05 75904. 2.55807E+05 1.12638E+05 3.23689E+04 3.56316E+05 75858. 2.56369E+05 1.14674E+05 3.24829E+04 3.63056E+05 75812. 2.56380E+05 1.15976E+05 3.26379E+04 3.67292E+05 75766. 2.56318E+05 1.17896E+05 3.27509E+04 3.73552E+05 75720. 2.56062E+05 1.19112E+05 3.28554E+04 3.77832E+05 75674. 2.56252E+05 1.20573E+05 3.29974E+04 3.82570E+05 75628. 2.49049E+05 1.22014E+05 3.22854E+04 3.88694E+05 75582. 2.51052E+05 1.23155E+05 3.26884E+04 3.91902E+05 75536. 2.57885E+05 1.24773E+05 3.35709E+04 3.95599E+05 75490. 2.57675E+05 1.28098E+05 3.37059E+04 4.07439E+05 75444. 2.57712E+05 1.29735E+05 3.38994E+04 4.12872E+05 75398. 2.57748E+05 1.31290E+05 3.39549E+04 4.17789E+05 75352. 2.57862E+05 1.33182E+05 3.40874E+04 4.24069E+05 75306. 2.57808E+05 1.34719E+05 3.42504E+04 4.29214E+05 75260. 2.57978E+05 1.36563E+05 3.44239E+04 4.35199E+05 75214. 2.57972E+05 1.38102E+05 3.45259E+04 4.40206E+05 75168. 2.58010E+05 1.39597E+05 3.46234E+04 4.45202E+05 75122. 2.57963E+05 1.41511E+05 3.47734E+04 4.51860E+05 75076. 2.58182E+05 1.43126E+05 3.48949E+04 4.56535E+05 75030. 2.58341E+05 1.45106E+05 3.51129E+04 4.63283E+05 74984. 2.58321E+05 1.46329E+05 3.52744E+04 4.67130E+05 74938. 2.58503E+05 1.48722E+05 3.53174E+04 4.75281E+05 74892. 2.58405E+05 1.49955E+05 3.54464E+04 4.79182E+05 74846. 2.58371E+05 1.51648E+05 3.55999E+04 4.84589E+05 74800. 2.58548E+05 1.53733E+05 3.57499E+04 4.91670E+05 74754. 2.58562E+05 1.54920E+05 3.59019E+04 4.95270E+05 74708. 2.58728E+05 1.57079E+05 3.60999E+04 5.03057E+05 74662. 2.58592E+05 1.58315E+05 3.62469E+04 5.06844E+05 74616. 2.58825E+05 1.60609E+05 3.63519E+04 5.14141E+05 74570. 2.58738E+05 1.61912E+05 3.65189E+04 5.18354E+05 74524. 2.58818E+05 1.63736E+05 3.66349E+04 5.24356E+05 74478. 2.58841E+05 1.65702E+05 3.68039E+04 5.31337E+05 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DELEND: 84788. 83804. 81216. 76752. 71076. # SEC: 2.000 2.000 2.000 2.000 2.000 # OFFSET: 1830. 1937. 366. 851. 4. 6. 137. 4. 6. 18. 641. 3. 2. 5. 61. 20. 93. 232. 0. 0. 0. 0. 0. 0. # 5% CU/CAB IN H2 AT 40C 7 9 6-10-83 85290. 2.17205E+05 1.49807E+04 2.55340E+03 4.20569E+04 85240. 2.17414E+05 1.50367E+04 2.52190E+03 4.21724E+04 85190. 2.17511E+05 1.51827E+04 2.51640E+03 4.25164E+04 85140. 2.17690E+05 1.53212E+04 2.51990E+03 4.29349E+04 85090. 2.17892E+05 1.55002E+04 2.52140E+03 4.33874E+04 85040. 2.17986E+05 1.56257E+04 2.50990E+03 4.37934E+04 84990. 2.18223E+05 1.57872E+04 2.51040E+03 4.42059E+04 84940. 2.18474E+05 1.59622E+04 2.51140E+03 4.47344E+04 84890. 2.18710E+05 1.61412E+04 2.52790E+03 4.52304E+04 84840. 2.18860E+05 1.63097E+04 2.50890E+03 4.56939E+04 84790. 2.19184E+05 1.64897E+04 2.50740E+03 4.61919E+04 84740. 2.19351E+05 1.66467E+04 2.52190E+03 4.66639E+04 84732. 2.19463E+05 1.66882E+04 2.53040E+03 4.67069E+04 84724. 2.19445E+05 1.67282E+04 2.52390E+03 4.67819E+04 84716. 2.19517E+05 1.67512E+04 2.53090E+03 4.69814E+04 84708. 2.19107E+05 1.67107E+04 2.51340E+03 4.68234E+04 84700. 2.19217E+05 1.67577E+04 2.52740E+03 4.69554E+04 84692. 2.19255E+05 1.68017E+04 2.52540E+03 4.70134E+04 84684. 2.19404E+05 1.68357E+04 2.52040E+03 4.70959E+04 84676. 2.19406E+05 1.68507E+04 2.53790E+03 4.71219E+04 84668. 2.19409E+05 1.68887E+04 2.53240E+03 4.73399E+04 84660. 2.19279E+05 1.68927E+04 2.52740E+03 4.72749E+04 84652. 2.19322E+05 1.69297E+04 2.53340E+03 4.73879E+04 84644. 2.19358E+05 1.69407E+04 2.54190E+03 4.74784E+04 84636. 2.19369E+05 1.69557E+04 2.52990E+03 4.74994E+04 84628. 2.19368E+05 1.70047E+04 2.54940E+03 4.75244E+04 84620. 2.19471E+05 1.70182E+04 2.53340E+03 4.75224E+04 84612. 2.19305E+05 1.70297E+04 2.56290E+03 4.76599E+04 84604. 2.19541E+05 1.70802E+04 2.53840E+03 4.77179E+04 84596. 2.19538E+05 1.70922E+04 2.53340E+03 4.78319E+04 84588. 2.19607E+05 1.71302E+04 2.55140E+03 4.79254E+04 84580. 2.19676E+05 1.71572E+04 2.54990E+03 4.79779E+04 84572. 2.19587E+05 1.71757E+04 2.55340E+03 4.80769E+04 84564. 2.19624E+05 1.72092E+04 2.55940E+03 4.81239E+04 84556. 2.19697E+05 1.72242E+04 2.55840E+03 4.81969E+04 84548. 2.19496E+05 1.72227E+04 2.55490E+03 4.81589E+04 84540. 2.19620E+05 1.72457E+04 2.54990E+03 4.83124E+04 84532. 2.19592E+05 1.72762E+04 2.55640E+03 4.84039E+04 84524. 2.19725E+05 1.73097E+04 2.57690E+03 4.84929E+04 84516. 2.19831E+05 1.73677E+04 2.59390E+03 4.85444E+04 84508. 2.19782E+05 1.73717E+04 2.57990E+03 4.85214E+04 84500. 2.19887E+05 1.74152E+04 2.60340E+03 4.86389E+04 84492. 2.19825E+05 1.74072E+04 2.59040E+03 4.86434E+04 84484. 2.19861E+05 1.74232E+04 2.59690E+03 4.87099E+04 84476. 2.19724E+05 1.74432E+04 2.60690E+03 4.87569E+04 84468. 2.19964E+05 1.75032E+04 2.60990E+03 4.89109E+04 84460. 2.19905E+05 1.75212E+04 2.61590E+03 4.88719E+04 84452. 2.19803E+05 1.75252E+04 2.63390E+03 4.89599E+04 84444. 2.19971E+05 1.75597E+04 2.63940E+03 4.89639E+04 84436. 2.19908E+05 1.75697E+04 2.64040E+03 4.90429E+04 84428. 2.20036E+05 1.75902E+04 2.65290E+03 4.91319E+04 84420. 2.19875E+05 1.75812E+04 2.66890E+03 4.90704E+04 84412. 2.19981E+05 1.76162E+04 2.68940E+03 4.90784E+04 84404. 2.20166E+05 1.76532E+04 2.70940E+03 4.91694E+04 84396. 2.20081E+05 1.76557E+04 2.72040E+03 4.92464E+04 84388. 2.20157E+05 1.76642E+04 2.74940E+03 4.91559E+04 84380. 2.20073E+05 1.76597E+04 2.75290E+03 4.91339E+04 84372. 2.20142E+05 1.76652E+04 2.82040E+03 4.91579E+04 84364. 2.20272E+05 1.76542E+04 2.83740E+03 4.91164E+04 84356. 2.20144E+05 1.75977E+04 2.88940E+03 4.89109E+04 84348. 2.20325E+05 1.75772E+04 2.93290E+03 4.87389E+04 84340. 2.20330E+05 1.75247E+04 3.00790E+03 4.85324E+04 84332. 2.20242E+05 1.74037E+04 3.13940E+03 4.81444E+04 84324. 2.20397E+05 1.72642E+04 3.31140E+03 4.75464E+04 84316. 2.20257E+05 1.69492E+04 3.55990E+03 4.64799E+04 84308. 2.20394E+05 1.63827E+04 4.08490E+03 4.46449E+04 84300. 2.20223E+05 1.51172E+04 5.25840E+03 4.06634E+04 84292. 2.20200E+05 1.32097E+04 7.46890E+03 3.52314E+04 84284. 2.20337E+05 1.19262E+04 9.31440E+03 3.19979E+04 84276. 2.20160E+05 1.15142E+04 1.00989E+04 3.10219E+04 84268. 2.20095E+05 1.14337E+04 1.02524E+04 3.09759E+04 84260. 2.20030E+05 1.15072E+04 1.01829E+04 3.11859E+04 84252. 2.19898E+05 1.14962E+04 1.02529E+04 3.12459E+04 84244. 2.19889E+05 1.13707E+04 1.05534E+04 3.09644E+04 84236. 2.19283E+05 1.11467E+04 1.09454E+04 3.04504E+04 84228. 2.18522E+05 1.09322E+04 1.13359E+04 3.00999E+04 84220. 2.18099E+05 1.07422E+04 1.17914E+04 2.97639E+04 84212. 2.18263E+05 1.05202E+04 1.23139E+04 2.94044E+04 84204. 2.18805E+05 1.02552E+04 1.29514E+04 2.88364E+04 84196. 2.20138E+05 1.00687E+04 1.36629E+04 2.85639E+04 84188. 2.20613E+05 9.82820E+03 1.43919E+04 2.81219E+04 84180. 2.20809E+05 9.64120E+03 1.50974E+04 2.78269E+04 84172. 2.20807E+05 9.48320E+03 1.56789E+04 2.76854E+04 84164. 2.20546E+05 9.37570E+03 1.61244E+04 2.75324E+04 84156. 2.20695E+05 9.32120E+03 1.64324E+04 2.75204E+04 84148. 2.20540E+05 9.30570E+03 1.65174E+04 2.75014E+04 84140. 2.20492E+05 9.32420E+03 1.64939E+04 2.75089E+04 84132. 2.20694E+05 9.37570E+03 1.63479E+04 2.76419E+04 84124. 2.20604E+05 9.42820E+03 1.61844E+04 2.77134E+04 84116. 2.20707E+05 9.48620E+03 1.60704E+04 2.78679E+04 84108. 2.20470E+05 9.48970E+03 1.60424E+04 2.78119E+04 84100. 2.20556E+05 9.52070E+03 1.60389E+04 2.79689E+04 84092. 2.19967E+05 9.48220E+03 1.61099E+04 2.78319E+04 84084. 2.19718E+05 9.44070E+03 1.62774E+04 2.78079E+04 84076. 2.19689E+05 9.41470E+03 1.64019E+04 2.77564E+04 84068. 2.19948E+05 9.39470E+03 1.66014E+04 2.77559E+04 84060. 2.20524E+05 9.42770E+03 1.66119E+04 2.78559E+04 84052. 2.20930E+05 9.46320E+03 1.65854E+04 2.78384E+04 84044. 2.20930E+05 9.49520E+03 1.64449E+04 2.79929E+04 84036. 2.20862E+05 9.53370E+03 1.62874E+04 2.79234E+04 84028. 2.21054E+05 9.58970E+03 1.61494E+04 2.81299E+04 84020. 2.21003E+05 9.65970E+03 1.60849E+04 2.82029E+04 84012. 2.21151E+05 9.70370E+03 1.59539E+04 2.83634E+04 84004. 2.20798E+05 9.69870E+03 1.58834E+04 2.82629E+04 83996. 2.20845E+05 9.73870E+03 1.57904E+04 2.83354E+04 83988. 2.21035E+05 9.77470E+03 1.57834E+04 2.84814E+04 83980. 2.21150E+05 9.80720E+03 1.57659E+04 2.84849E+04 83972. 2.21128E+05 9.79720E+03 1.57944E+04 2.84974E+04 83964. 2.21052E+05 9.78020E+03 1.57954E+04 2.84819E+04 83956. 2.21304E+05 9.81520E+03 1.58804E+04 2.85319E+04 83948. 2.21292E+05 9.78970E+03 1.59259E+04 2.86009E+04 83940. 2.21318E+05 9.78220E+03 1.60314E+04 2.85559E+04 83932. 2.21299E+05 9.76420E+03 1.60979E+04 2.85469E+04 83924. 2.21227E+05 9.76220E+03 1.62219E+04 2.85689E+04 83916. 2.21287E+05 9.74120E+03 1.63529E+04 2.85374E+04 83908. 2.21468E+05 9.73070E+03 1.64809E+04 2.85679E+04 83900. 2.21457E+05 9.72120E+03 1.65699E+04 2.85129E+04 83892. 2.21453E+05 9.71670E+03 1.66434E+04 2.85794E+04 83884. 2.21454E+05 9.69020E+03 1.67779E+04 2.84894E+04 83876. 2.21502E+05 9.69170E+03 1.68619E+04 2.85524E+04 83868. 2.21650E+05 9.69020E+03 1.69429E+04 2.85819E+04 83860. 2.21636E+05 9.68770E+03 1.69849E+04 2.86264E+04 83852. 2.21672E+05 9.69170E+03 1.70284E+04 2.86389E+04 83844. 2.21646E+05 9.68820E+03 1.70064E+04 2.86424E+04 83836. 2.21785E+05 9.72170E+03 1.70969E+04 2.86969E+04 83828. 2.21773E+05 9.74120E+03 1.70059E+04 2.87454E+04 83820. 2.21493E+05 9.72820E+03 1.69899E+04 2.86864E+04 83812. 2.21674E+05 9.78920E+03 1.69514E+04 2.87899E+04 83804. 2.21799E+05 9.81020E+03 1.69129E+04 2.88314E+04 83788. 2.21757E+05 9.87470E+03 1.67644E+04 2.90564E+04 83772. 2.21899E+05 9.95270E+03 1.66769E+04 2.92124E+04 83756. 2.21980E+05 9.98020E+03 1.66154E+04 2.91239E+04 83740. 2.22013E+05 1.00012E+04 1.65749E+04 2.92869E+04 83724. 2.22075E+05 1.00292E+04 1.66194E+04 2.93714E+04 83708. 2.22224E+05 1.00857E+04 1.66719E+04 2.94894E+04 83692. 2.22306E+05 1.01017E+04 1.67064E+04 2.95284E+04 83676. 2.22325E+05 1.01057E+04 1.67544E+04 2.95204E+04 83660. 2.22501E+05 1.01542E+04 1.68079E+04 2.97009E+04 83644. 2.22515E+05 1.01762E+04 1.68214E+04 2.97809E+04 83628. 2.22639E+05 1.01997E+04 1.68734E+04 2.98509E+04 83612. 2.22675E+05 1.02092E+04 1.69414E+04 2.98919E+04 83596. 2.22884E+05 1.02387E+04 1.70164E+04 3.00414E+04 83580. 2.22879E+05 1.02407E+04 1.70244E+04 3.00144E+04 83564. 2.23013E+05 1.02947E+04 1.70959E+04 3.01159E+04 83548. 2.23002E+05 1.03172E+04 1.71424E+04 3.02284E+04 83532. 2.23120E+05 1.03272E+04 1.72164E+04 3.02494E+04 83516. 2.23325E+05 1.03532E+04 1.73079E+04 3.03054E+04 83500. 2.23361E+05 1.03407E+04 1.74044E+04 3.03299E+04 83484. 2.23380E+05 1.03747E+04 1.74694E+04 3.03669E+04 83468. 2.23468E+05 1.03862E+04 1.75309E+04 3.05024E+04 83452. 2.23580E+05 1.04022E+04 1.76394E+04 3.04884E+04 83436. 2.23731E+05 1.04227E+04 1.76884E+04 3.06074E+04 83420. 2.23817E+05 1.04622E+04 1.77269E+04 3.07209E+04 83404. 2.23869E+05 1.04642E+04 1.78129E+04 3.07194E+04 83388. 2.23928E+05 1.04932E+04 1.77769E+04 3.07934E+04 83372. 2.24208E+05 1.05757E+04 1.78229E+04 3.11159E+04 83356. 2.24190E+05 1.05977E+04 1.78304E+04 3.11179E+04 83340. 2.24271E+05 1.06352E+04 1.77739E+04 3.11864E+04 83324. 2.24277E+05 1.06892E+04 1.77379E+04 3.13254E+04 83308. 2.24487E+05 1.07397E+04 1.77339E+04 3.14409E+04 83292. 2.24465E+05 1.07787E+04 1.76854E+04 3.16139E+04 83276. 2.24518E+05 1.08172E+04 1.76599E+04 3.16759E+04 83260. 2.24748E+05 1.09147E+04 1.76349E+04 3.19234E+04 83244. 2.24736E+05 1.09112E+04 1.76044E+04 3.18604E+04 83228. 2.24846E+05 1.09697E+04 1.75934E+04 3.20194E+04 83212. 2.24951E+05 1.10302E+04 1.75754E+04 3.21324E+04 83196. 2.25052E+05 1.10742E+04 1.75419E+04 3.23169E+04 83180. 2.25092E+05 1.11027E+04 1.75199E+04 3.22684E+04 83164. 2.25117E+05 1.11512E+04 1.74589E+04 3.24834E+04 83148. 2.25206E+05 1.11782E+04 1.74709E+04 3.25669E+04 83132. 2.25264E+05 1.12387E+04 1.75194E+04 3.26874E+04 83116. 2.25295E+05 1.12617E+04 1.75479E+04 3.28154E+04 83100. 2.25433E+05 1.12922E+04 1.75809E+04 3.29234E+04 83084. 2.25472E+05 1.13212E+04 1.76484E+04 3.29634E+04 83068. 2.25605E+05 1.13562E+04 1.76974E+04 3.29874E+04 83052. 2.25685E+05 1.13577E+04 1.77544E+04 3.30409E+04 83036. 2.25679E+05 1.14172E+04 1.78364E+04 3.31834E+04 83020. 2.25721E+05 1.14212E+04 1.78669E+04 3.31964E+04 83004. 2.25845E+05 1.14482E+04 1.79144E+04 3.32549E+04 82988. 2.25895E+05 1.14852E+04 1.79569E+04 3.34744E+04 82972. 2.26042E+05 1.15177E+04 1.80174E+04 3.35499E+04 82956. 2.26089E+05 1.15247E+04 1.80964E+04 3.36114E+04 82940. 2.26099E+05 1.15522E+04 1.81394E+04 3.36559E+04 82924. 2.26080E+05 1.15772E+04 1.82794E+04 3.38544E+04 82908. 2.26167E+05 1.16057E+04 1.82999E+04 3.39004E+04 82892. 2.26370E+05 1.16072E+04 1.83769E+04 3.38749E+04 82876. 2.26349E+05 1.16412E+04 1.84759E+04 3.39799E+04 82860. 2.26323E+05 1.16572E+04 1.85289E+04 3.39359E+04 82844. 2.26096E+05 1.17162E+04 1.85524E+04 3.42389E+04 82828. 2.26048E+05 1.17342E+04 1.85659E+04 3.42144E+04 82812. 2.26714E+05 1.17607E+04 1.86659E+04 3.42734E+04 82796. 2.26966E+05 1.17942E+04 1.86979E+04 3.43869E+04 82780. 2.27018E+05 1.18502E+04 1.87519E+04 3.45199E+04 82764. 2.27069E+05 1.18877E+04 1.87209E+04 3.46544E+04 82748. 2.27087E+05 1.19177E+04 1.87219E+04 3.47124E+04 82732. 2.27055E+05 1.19747E+04 1.86779E+04 3.48159E+04 82716. 2.27185E+05 1.20287E+04 1.86769E+04 3.50479E+04 82700. 2.27418E+05 1.20857E+04 1.86784E+04 3.52749E+04 82684. 2.27470E+05 1.21412E+04 1.86759E+04 3.54399E+04 82668. 2.27541E+05 1.22002E+04 1.86409E+04 3.55314E+04 82652. 2.27755E+05 1.22942E+04 1.86069E+04 3.57899E+04 82636. 2.27639E+05 1.23257E+04 1.85439E+04 3.58264E+04 82620. 2.27687E+05 1.23387E+04 1.85244E+04 3.58739E+04 82604. 2.27843E+05 1.24437E+04 1.85289E+04 3.62119E+04 82588. 2.27780E+05 1.24502E+04 1.85229E+04 3.61499E+04 82572. 2.27894E+05 1.24872E+04 1.85174E+04 3.63294E+04 82556. 2.27975E+05 1.25717E+04 1.85569E+04 3.65804E+04 82540. 2.28070E+05 1.26027E+04 1.85834E+04 3.66439E+04 82524. 2.28101E+05 1.26772E+04 1.85969E+04 3.68414E+04 82508. 2.28233E+05 1.26892E+04 1.86334E+04 3.68219E+04 82492. 2.28289E+05 1.27632E+04 1.86974E+04 3.70124E+04 82476. 2.28341E+05 1.27807E+04 1.87069E+04 3.70114E+04 82460. 2.28462E+05 1.28227E+04 1.87139E+04 3.71279E+04 82444. 2.28552E+05 1.28572E+04 1.87914E+04 3.71709E+04 82428. 2.28549E+05 1.28992E+04 1.88119E+04 3.72524E+04 82412. 2.28591E+05 1.29542E+04 1.88359E+04 3.75364E+04 82396. 2.28603E+05 1.29727E+04 1.88874E+04 3.74834E+04 82380. 2.28760E+05 1.30602E+04 1.89114E+04 3.77594E+04 82364. 2.28819E+05 1.30577E+04 1.88844E+04 3.77739E+04 82348. 2.28926E+05 1.31377E+04 1.89264E+04 3.80309E+04 82332. 2.28955E+05 1.31682E+04 1.89664E+04 3.80434E+04 82316. 2.29027E+05 1.32042E+04 1.89784E+04 3.81269E+04 82300. 2.29207E+05 1.32707E+04 1.90439E+04 3.83339E+04 82284. 2.29204E+05 1.33262E+04 1.90764E+04 3.85144E+04 82268. 2.29157E+05 1.33227E+04 1.90744E+04 3.85109E+04 82252. 2.29197E+05 1.33747E+04 1.91239E+04 3.85984E+04 82236. 2.29295E+05 1.34292E+04 1.91524E+04 3.89334E+04 82220. 2.29232E+05 1.34807E+04 1.91659E+04 3.89479E+04 82204. 2.29289E+05 1.35082E+04 1.92059E+04 3.91069E+04 82188. 2.29353E+05 1.35542E+04 1.92734E+04 3.91994E+04 82172. 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2.51420E+05 6.83687E+04 2.83394E+04 2.10628E+05 77340. 2.51442E+05 6.89202E+04 2.83744E+04 2.12555E+05 77308. 2.51600E+05 6.99612E+04 2.84859E+04 2.15975E+05 77276. 2.51658E+05 7.04352E+04 2.85314E+04 2.17488E+05 77244. 2.51803E+05 7.15142E+04 2.86319E+04 2.20876E+05 77212. 2.52003E+05 7.25382E+04 2.87069E+04 2.24465E+05 77180. 2.51930E+05 7.28752E+04 2.88369E+04 2.25450E+05 77148. 2.52026E+05 7.39137E+04 2.88264E+04 2.28886E+05 77116. 2.52330E+05 7.49412E+04 2.89814E+04 2.32166E+05 77084. 2.52538E+05 7.63932E+04 2.90424E+04 2.37006E+05 77052. 2.52433E+05 7.65442E+04 2.91584E+04 2.37474E+05 77020. 2.52632E+05 7.78397E+04 2.92599E+04 2.41740E+05 76988. 2.52752E+05 7.85967E+04 2.93349E+04 2.44188E+05 76956. 2.52663E+05 7.90777E+04 2.93754E+04 2.45735E+05 76924. 2.52882E+05 8.00872E+04 2.95114E+04 2.49020E+05 76892. 2.52981E+05 8.10837E+04 2.96269E+04 2.52430E+05 76860. 2.53061E+05 8.18917E+04 2.96914E+04 2.55026E+05 76828. 2.53158E+05 8.28012E+04 2.97044E+04 2.57848E+05 76796. 2.53219E+05 8.37567E+04 2.97929E+04 2.61121E+05 76764. 2.53351E+05 8.47207E+04 2.98674E+04 2.64322E+05 76732. 2.53434E+05 8.55767E+04 3.00054E+04 2.66965E+05 76686. 2.53684E+05 8.73887E+04 3.01329E+04 2.72933E+05 76640. 2.53755E+05 8.86682E+04 3.02394E+04 2.77276E+05 76594. 2.53905E+05 9.02237E+04 3.04014E+04 2.82622E+05 76548. 2.53823E+05 9.13232E+04 3.04799E+04 2.86083E+05 76502. 2.53815E+05 9.35942E+04 3.05969E+04 2.93828E+05 76456. 2.51427E+05 9.44232E+04 3.04784E+04 2.96846E+05 76410. 2.55821E+05 9.59632E+04 3.10684E+04 3.01180E+05 76364. 2.55453E+05 9.75307E+04 3.11159E+04 3.06389E+05 76318. 2.55297E+05 9.88062E+04 3.12119E+04 3.10341E+05 76272. 2.55350E+05 1.00630E+05 3.13514E+04 3.16645E+05 76226. 2.55272E+05 1.01745E+05 3.14454E+04 3.20296E+05 76180. 2.55552E+05 1.03622E+05 3.15789E+04 3.26680E+05 76134. 2.55377E+05 1.04555E+05 3.16729E+04 3.29265E+05 76088. 2.53830E+05 1.06480E+05 3.16604E+04 3.35944E+05 76042. 2.55537E+05 1.07993E+05 3.19844E+04 3.41143E+05 75996. 2.55727E+05 1.09617E+05 3.20699E+04 3.46252E+05 75950. 2.55670E+05 1.11544E+05 3.21754E+04 3.52708E+05 75904. 2.55807E+05 1.12638E+05 3.23689E+04 3.56316E+05 75858. 2.56369E+05 1.14674E+05 3.24829E+04 3.63056E+05 75812. 2.56380E+05 1.15976E+05 3.26379E+04 3.67292E+05 75766. 2.56318E+05 1.17896E+05 3.27509E+04 3.73552E+05 75720. 2.56062E+05 1.19112E+05 3.28554E+04 3.77832E+05 75674. 2.56252E+05 1.20573E+05 3.29974E+04 3.82570E+05 75628. 2.49049E+05 1.22014E+05 3.22854E+04 3.88694E+05 75582. 2.51052E+05 1.23155E+05 3.26884E+04 3.91902E+05 75536. 2.57885E+05 1.24773E+05 3.35709E+04 3.95599E+05 75490. 2.57675E+05 1.28098E+05 3.37059E+04 4.07439E+05 75444. 2.57712E+05 1.29735E+05 3.38994E+04 4.12872E+05 75398. 2.57748E+05 1.31290E+05 3.39549E+04 4.17789E+05 75352. 2.57862E+05 1.33182E+05 3.40874E+04 4.24069E+05 75306. 2.57808E+05 1.34719E+05 3.42504E+04 4.29214E+05 75260. 2.57978E+05 1.36563E+05 3.44239E+04 4.35199E+05 75214. 2.57972E+05 1.38102E+05 3.45259E+04 4.40206E+05 75168. 2.58010E+05 1.39597E+05 3.46234E+04 4.45202E+05 75122. 2.57963E+05 1.41511E+05 3.47734E+04 4.51860E+05 75076. 2.58182E+05 1.43126E+05 3.48949E+04 4.56535E+05 75030. 2.58341E+05 1.45106E+05 3.51129E+04 4.63283E+05 74984. 2.58321E+05 1.46329E+05 3.52744E+04 4.67130E+05 74938. 2.58503E+05 1.48722E+05 3.53174E+04 4.75281E+05 74892. 2.58405E+05 1.49955E+05 3.54464E+04 4.79182E+05 74846. 2.58371E+05 1.51648E+05 3.55999E+04 4.84589E+05 74800. 2.58548E+05 1.53733E+05 3.57499E+04 4.91670E+05 74754. 2.58562E+05 1.54920E+05 3.59019E+04 4.95270E+05 74708. 2.58728E+05 1.57079E+05 3.60999E+04 5.03057E+05 74662. 2.58592E+05 1.58315E+05 3.62469E+04 5.06844E+05 74616. 2.58825E+05 1.60609E+05 3.63519E+04 5.14141E+05 74570. 2.58738E+05 1.61912E+05 3.65189E+04 5.18354E+05 74524. 2.58818E+05 1.63736E+05 3.66349E+04 5.24356E+05 74478. 2.58841E+05 1.65702E+05 3.68039E+04 5.31337E+05 ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/encoder/cu_lambda.dat����������������������������������������������0000644�0001750�0001750�00000042624�10167604325�021752� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# data from ifeffit #------------------------ # lambda xmu 1.4111241 1.0136610 1.4095112 0.99498640 1.4079114 0.99006790 1.4063118 0.98503450 1.4047185 0.98010050 1.4031252 0.97518120 1.4015320 0.97038090 1.3999519 0.96569310 1.3983650 0.96098390 1.3967914 0.95623120 1.3952109 0.95155970 1.3936437 0.94727970 1.3920764 0.94277890 1.3905091 0.93878160 1.3889484 0.93476270 1.3873942 0.93193260 1.3873142 0.93189790 1.3872408 0.93196050 1.3871674 0.93170570 1.3870940 0.93146750 1.3870072 0.93150930 1.3869405 0.93150450 1.3868673 0.93139010 1.3867938 0.93132910 1.3867206 0.93124090 1.3866337 0.93112220 1.3865670 0.93102130 1.3864937 0.93090210 1.3864202 0.93072980 1.3863337 0.93061220 1.3862602 0.93049900 1.3861934 0.93063260 1.3861201 0.93054690 1.3860333 0.93039820 1.3859601 0.93038800 1.3858866 0.93033460 1.3858199 0.93035580 1.3857466 0.93029560 1.3856599 0.93024980 1.3855863 0.93024640 1.3855131 0.93018870 1.3854462 0.93025890 1.3853663 0.93023500 1.3852929 0.93011570 1.3852194 0.93028520 1.3851461 0.93019820 1.3850727 0.93034810 1.3849926 0.93033300 1.3849192 0.93025190 1.3848459 0.93034520 1.3847726 0.93042740 1.3846991 0.93056230 1.3846190 0.93062020 1.3845457 0.93070820 1.3844723 0.93091370 1.3843990 0.93104400 1.3843188 0.93115120 1.3842454 0.93123060 1.3841721 0.93147950 1.3840986 0.93158050 1.3840254 0.93184670 1.3839520 0.93226390 1.3838718 0.93255850 1.3837986 0.93271400 1.3837251 0.93312980 1.3836517 0.93335920 1.3835782 0.93383660 1.3834984 0.93406280 1.3834249 0.93457980 1.3833515 0.93508460 1.3832782 0.93576700 1.3832047 0.93634390 1.3831248 0.93716850 1.3830513 0.93782530 1.3829779 0.93861000 1.3829045 0.93936510 1.3828310 0.94040530 1.3827578 0.94136680 1.3826776 0.94266520 1.3826044 0.94408420 1.3825308 0.94585200 1.3824574 0.94690610 1.3823841 0.94848390 1.3823107 0.95100490 1.3822241 0.95372500 1.3821506 0.95592260 1.3820773 0.95914110 1.3820038 0.96383830 1.3819371 0.96587010 1.3818638 0.97046460 1.3817769 0.97779870 1.3817036 0.98572150 1.3816302 0.99592830 1.3815635 1.0040120 1.3814901 1.0257270 1.3814168 1.0413800 1.3813434 1.0651330 1.3812566 1.1294670 1.3811898 1.2088820 1.3811164 1.3478110 1.3810430 1.5768250 1.3809697 1.7812450 1.3808963 1.9227310 1.3808162 1.9908120 1.3807430 2.0143870 1.3806695 2.0062670 1.3805962 1.9853420 1.3805227 1.9606980 1.3804494 1.9481550 1.3803759 1.9625770 1.3803026 1.9887410 1.3802224 2.0341570 1.3801489 2.0871150 1.3800757 2.1299850 1.3800021 2.1660790 1.3799288 2.2046770 1.3798554 2.2667850 1.3797820 2.3053450 1.3797019 2.3775220 1.3796286 2.4475870 1.3795551 2.5507360 1.3794817 2.6288020 1.3794084 2.7393060 1.3793350 2.8469210 1.3792615 2.9261290 1.3791883 3.0043840 1.3791148 3.1031220 1.3790280 3.2110400 1.3789613 3.2539940 1.3788880 3.2996880 1.3788145 3.3074430 1.3787412 3.2928120 1.3786677 3.2706220 1.3785944 3.2321570 1.3785208 3.1938800 1.3784475 3.1538730 1.3783674 3.1101480 1.3782942 3.0766090 1.3782206 3.0576630 1.3781472 3.0444360 1.3780737 3.0388960 1.3780005 3.0472990 1.3779270 3.0675140 1.3778536 3.1005600 1.3777803 3.1643850 1.3777070 3.1982860 1.3776335 3.2534360 1.3775467 3.3039220 1.3774798 3.3417080 1.3774067 3.3591580 1.3773331 3.3560860 1.3772598 3.3370210 1.3771863 3.2945900 1.3771129 3.2714270 1.3770395 3.2300070 1.3769661 3.2081340 1.3768925 3.1515900 1.3768193 3.1261710 1.3767458 3.0947090 1.3766658 3.0632520 1.3765924 3.0432380 1.3765189 3.0224310 1.3764456 2.9949220 1.3763721 2.9758280 1.3762989 2.9553770 1.3762254 2.9415750 1.3761521 2.9332270 1.3760785 2.9312590 1.3759116 2.9416810 1.3757450 2.9559670 1.3755782 2.9807340 1.3754045 3.0086920 1.3752243 3.0616030 1.3750442 3.1117650 1.3748640 3.1512680 1.3746771 3.2090080 1.3744903 3.2654560 1.3743035 3.3094510 1.3741099 3.3440660 1.3739098 3.3479330 1.3737160 3.3174080 1.3735094 3.2566850 1.3733088 3.1975530 1.3731021 3.1274610 1.3728887 3.0741510 1.3726750 3.0388780 1.3724546 3.0145890 1.3722412 3.0094690 1.3720209 3.0190480 1.3717941 3.0425270 1.3715672 3.0643160 1.3713334 3.0703780 1.3711064 3.0605920 1.3708595 3.0499290 1.3706326 3.0564790 1.3703858 3.0833770 1.3701387 3.1111590 1.3698984 3.1176800 1.3696381 3.1120900 1.3693911 3.1145850 1.3691375 3.1359690 1.3688838 3.1667580 1.3686235 3.1947330 1.3683566 3.2127870 1.3680828 3.2308450 1.3678223 3.2525700 1.3675488 3.2859080 1.3672751 3.3204780 1.3669945 3.3470800 1.3667143 3.3479730 1.3664339 3.3224220 1.3661468 3.2700370 1.3658598 3.1997040 1.3655662 3.1414430 1.3652723 3.0963010 1.3649786 3.0566420 1.3646715 3.0350200 1.3643778 3.0305870 1.3640707 3.0085540 1.3637635 2.9545970 1.3634564 2.9050360 1.3631425 2.8691760 1.3628222 2.8610180 1.3625084 2.8815110 1.3621877 2.9177720 1.3618607 2.9652040 1.3615334 3.0179640 1.3612064 3.0679910 1.3608725 3.1005660 1.3605387 3.1073790 1.3601982 3.0909570 1.3598643 3.0712160 1.3595169 3.0650360 1.3591698 3.1052950 1.3588224 3.2036220 1.3584752 3.3276290 1.3581214 3.3905440 1.3577675 3.3930800 1.3574069 3.3635640 1.3570463 3.3343240 1.3566790 3.3005800 1.3563118 3.2388970 1.3559444 3.1564610 1.3555771 3.0558250 1.3551963 2.9465660 1.3548224 2.8392570 1.3544419 2.7470800 1.3540610 2.6897090 1.3536737 2.6826280 1.3532863 2.7308710 1.3528989 2.8165720 1.3525049 2.9175720 1.3521108 3.0160810 1.3517101 3.0809770 1.3513160 3.1157320 1.3509085 3.1089100 1.3505079 3.0700120 1.3500937 3.0335500 1.3496863 3.0155550 1.3492720 3.0079770 1.3488580 2.9798290 1.3484371 2.9387810 1.3480163 2.9299600 1.3475954 2.9761790 1.3471678 3.0732680 1.3467404 3.1701510 1.3463060 3.2031550 1.3458784 3.2061420 1.3454444 3.1903000 1.3449966 3.1472040 1.3445623 3.0714210 1.3441214 2.9773210 1.3436738 2.8891610 1.3432261 2.8220560 1.3427651 2.7813510 1.3423175 2.7630390 1.3418564 2.7691460 1.3414088 2.8001580 1.3409478 2.8228450 1.3404867 2.8219070 1.3400189 2.8267510 1.3395513 2.8345980 1.3390834 2.8375950 1.3386089 2.8527310 1.3381346 2.8848910 1.3376534 2.9143350 1.3371723 2.9340460 1.3366912 2.9438200 1.3362099 2.9447690 1.3357222 2.9428820 1.3352342 2.9523540 1.3347396 2.9672950 1.3342449 2.9868710 1.3337505 3.0034320 1.3332494 2.9818790 1.3327413 2.9335000 1.3322467 2.8890450 1.3317387 2.8405680 1.3312306 2.7960970 1.3307227 2.7758380 1.3302080 2.7817600 1.3296867 2.8015080 1.3291718 2.8168900 1.3286505 2.8031440 1.3281290 2.7630320 1.3276077 2.7118230 1.3270795 2.6879550 1.3265514 2.7118130 1.3260165 2.7371340 1.3254818 2.7379340 1.3249468 2.7489220 1.3244121 2.7656750 1.3238705 2.7730980 1.3233222 2.7810470 1.3227740 2.7898190 1.3222391 2.7974770 1.3216842 2.8047340 1.3211358 2.8097860 1.3205809 2.8121140 1.3200257 2.8137000 1.3194640 2.8143580 1.3189091 2.8099790 1.3183408 2.7933990 1.3177791 2.7604900 1.3172105 2.7182490 1.3166422 2.6836560 1.3160736 2.6710650 1.3154918 2.6716320 1.3149232 2.6812600 1.3143414 2.6964380 1.3137664 2.7049870 1.3131845 2.7012000 1.3125958 2.6866530 1.3120073 2.6573980 1.3114186 2.6285730 1.3108301 2.6235850 1.3102415 2.6332090 1.3096461 2.6302770 1.3090440 2.6167240 1.3084486 2.6102340 1.3078467 2.6098770 1.3072445 2.6180660 1.3066358 2.6328200 1.3060337 2.6458500 1.3054182 2.6614800 1.3048093 2.6807590 1.3041938 2.6969830 1.3035717 2.7022350 1.3029628 2.6941760 1.3023406 2.6692600 1.3017250 2.6253980 1.3010893 2.5803810 1.3004738 2.5615630 1.2998380 2.5563940 1.2992157 2.5550070 1.2985799 2.5528420 1.2979509 2.5539170 1.2973153 2.5580740 1.2966794 2.5589720 1.2960303 2.5520030 1.2953945 2.5467210 1.2947453 2.5434600 1.2941095 2.5353490 1.2934602 2.5179310 1.2928111 2.5094530 1.2921618 2.5088780 1.2915058 2.5073380 1.2908499 2.5118220 1.2901939 2.5158930 1.2895380 2.5147580 1.2888754 2.5140530 1.2882125 2.5188600 1.2875499 2.5263260 1.2868870 2.5241620 1.2862177 2.5153930 1.2855480 2.5055880 1.2848719 2.4959450 1.2842025 2.4896190 1.2835196 2.4805150 1.2828500 2.4658660 1.2821738 2.4549110 1.2814908 2.4486000 1.2808079 2.4446250 1.2801249 2.4443910 1.2794352 2.4385420 1.2787521 2.4258910 1.2780625 2.4213630 1.2773660 2.4202980 1.2766763 2.4157270 1.2759797 2.4065820 1.2752833 2.3995280 1.2745868 2.3945480 1.2738837 2.3857730 1.2731736 2.3840010 1.2724770 2.3855570 1.2717738 2.3871760 1.2710705 2.3933200 1.2703604 2.3932860 1.2696504 2.3902650 1.2689338 2.3867990 1.2682238 2.3777750 1.2675002 2.3639870 1.2667902 2.3541410 1.2660735 2.3522110 1.2653499 2.3525890 1.2646263 2.3515650 1.2639093 2.3495860 1.2631792 2.3431840 1.2624555 2.3310660 1.2617253 2.3198850 1.2609882 2.3098000 1.2602647 2.3025360 1.2595341 2.2986800 1.2587972 2.2942000 1.2580602 2.2876580 1.2573229 2.2828960 1.2565858 2.2777000 1.2558419 2.2731200 1.2550982 2.2710660 1.2543541 2.2669720 1.2536102 2.2635760 1.2528597 2.2639980 1.2521157 2.2641500 1.2513650 2.2615730 1.2506144 2.2574390 1.2498568 2.2524470 1.2491061 2.2459560 1.2483488 2.2404620 1.2475912 2.2354620 1.2468272 2.2287600 1.2460697 2.2199930 1.2453053 2.2135460 1.2445343 2.2077830 1.2437769 2.2049020 1.2430125 2.2021340 1.2422416 2.1992680 1.2414772 2.1912430 1.2407062 2.1848930 1.2399351 2.1819880 1.2391572 2.1758890 1.2383861 2.1684000 1.2376086 2.1614250 1.2368308 2.1556880 1.2360527 2.1511780 1.2352682 2.1455700 1.2344897 2.1393510 1.2337060 2.1350550 1.2329208 2.1317820 1.2321367 2.1317620 1.2313510 2.1320800 1.2305603 2.1279860 1.2297682 2.1227870 1.2289710 2.1165600 1.2281857 2.1120590 1.2273942 2.1072030 1.2266025 2.1014530 1.2258045 2.0947870 1.2250064 2.0891340 1.2242081 2.0827590 1.2234096 2.0781820 1.2225977 2.0734630 1.2217989 2.0680760 1.2210012 2.0634730 1.2201961 2.0610480 1.2193836 2.0558530 1.2185794 2.0495330 1.2177668 2.0429400 1.2169552 2.0365710 1.2161494 2.0312280 1.2153376 2.0260540 1.2145257 2.0212010 1.2137136 2.0172160 1.2128955 2.0140190 1.2120703 2.0113500 1.2112580 2.0079600 1.2104456 2.0035550 1.2096201 1.9974550 1.2088016 1.9919100 1.2079760 1.9882980 1.2071504 1.9834550 1.2063247 1.9787910 1.2054990 1.9748100 1.2046802 1.9696600 1.2038416 1.9644340 1.2030157 1.9602770 1.2021899 1.9552220 1.2013500 1.9496100 1.2005252 1.9435820 1.1996854 1.9374610 1.1988594 1.9319020 1.1980207 1.9267810 1.1971809 1.9222930 1.1963422 1.9181790 1.1955025 1.9132250 1.1946638 1.9081010 1.1938241 1.9025900 1.1929844 1.8973500 1.1921447 1.8923020 1.1912994 1.8882400 1.1904598 1.8849450 1.1896134 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1.3950060 1.1003051 1.3902360 1.0993899 1.3856460 1.0984869 1.3813900 1.0975709 1.3765960 1.0966622 1.3716540 1.0957463 1.3672420 1.0948300 1.3625440 1.0939210 1.3583600 1.0930049 1.3534790 1.0920893 1.3493260 1.0911733 1.3443090 ������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/ssrl/��������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016727� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/ssrl/32ElementExampleGePowder_002_002.dat��������������������������0000644�0001750�0001750�00000426541�11066727454�025074� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������SSRL MicroEXAFS Data Collector 1.0 Sat Aug 09 11:58:07 2008 PTS: 296 COLS: 69 Ge32_CLS_xmap.det GeKedgek9.rgn SSRL BEAMLINE COMMENTS Testing the log spiral detector. ICR ~ 4500, SCA1~ 4000 Weights: 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 Offsets: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Data: Real Time Clock Requested Energy I0 I1 I2 SCA1.1 SCA1.2 SCA1.3 SCA1.4 SCA1.5 SCA1.6 SCA1.7 SCA1.8 SCA1.9 SCA1.10 SCA1.11 SCA1.12 SCA1.13 SCA1.14 SCA1.15 SCA1.16 SCA1.17 SCA1.18 SCA1.19 SCA1.20 SCA1.21 SCA1.22 SCA1.23 SCA1.24 SCA1.25 SCA1.26 SCA1.27 SCA1.28 SCA1.29 SCA1.30 SCA1.31 SCA1.32 ICR.1 ICR.2 ICR.3 ICR.4 ICR.5 ICR.6 ICR.7 ICR.8 ICR.9 ICR.10 ICR.11 ICR.12 ICR.13 ICR.14 ICR.15 ICR.16 ICR.17 ICR.18 ICR.19 ICR.20 ICR.21 ICR.22 ICR.23 ICR.24 ICR.25 ICR.26 ICR.27 ICR.28 ICR.29 ICR.30 ICR.31 ICR.32 1.0 10900.0 3229.0 0.0 0.0 6.0 36.0 15.0 23.0 40.0 31.0 34.0 66.0 9.0 32.0 24.0 25.0 1.0 41.0 40.0 68.0 12.0 36.0 22.0 22.0 23.0 42.0 29.0 40.0 11.0 18.0 14.0 39.0 22.0 25.0 29.0 53.0 621386.0 192238.0 231131.0 53006.0 47291.0 150285.0 33249.0 6336.0 223352.0 65413.0 127214.0 72231.0 730059.0 149849.0 24435.0 1539.0 47978.0 47634.0 44324.0 59601.0 115144.0 85880.0 348482.0 225327.0 39185.0 21586.0 51493.0 52981.0 49465.0 396647.0 171552.0 75108.0 1.0 10910.0 3203.0 0.0 0.0 9.0 15.0 19.0 26.0 19.0 33.0 34.0 74.0 11.0 39.0 15.0 34.0 0.0 43.0 47.0 72.0 16.0 30.0 20.0 29.0 25.0 42.0 30.0 40.0 20.0 14.0 19.0 27.0 22.0 30.0 36.0 44.0 620787.0 190286.0 231295.0 52314.0 46515.0 148965.0 32601.0 6284.0 221683.0 64527.0 126205.0 71449.0 728120.0 148766.0 23963.0 1521.0 47220.0 46961.0 43907.0 58639.0 114347.0 84440.0 344769.0 223859.0 38799.0 21005.0 50624.0 51766.0 48763.0 393525.0 170369.0 74200.0 1.0 10920.0 3231.0 0.0 0.0 8.0 25.0 15.0 16.0 19.0 36.0 29.0 58.0 20.0 28.0 16.0 34.0 1.0 33.0 30.0 64.0 13.0 31.0 20.0 41.0 29.0 46.0 24.0 50.0 14.0 23.0 13.0 32.0 25.0 31.0 32.0 51.0 620270.0 190526.0 230200.0 52350.0 46353.0 148830.0 32565.0 6287.0 221399.0 64537.0 126681.0 71384.0 729354.0 148913.0 23870.0 1506.0 47144.0 46497.0 43541.0 58755.0 113882.0 84664.0 346445.0 223233.0 38984.0 21078.0 50875.0 52379.0 48959.0 393424.0 170900.0 74366.0 1.0 10930.0 3243.0 0.0 0.0 9.0 23.0 16.0 30.0 31.0 37.0 35.0 77.0 13.0 31.0 12.0 37.0 1.0 44.0 41.0 76.0 14.0 27.0 13.0 28.0 24.0 32.0 22.0 66.0 9.0 20.0 16.0 29.0 27.0 35.0 30.0 56.0 614377.0 190129.0 229749.0 52324.0 46511.0 148031.0 32759.0 6311.0 219791.0 64220.0 125889.0 70958.0 722714.0 148097.0 23736.0 1577.0 47207.0 46790.0 43569.0 58425.0 113675.0 84739.0 344677.0 222236.0 38456.0 21190.0 50618.0 52040.0 48739.0 392359.0 169370.0 74389.0 1.0 10940.0 3271.0 0.0 0.0 10.0 30.0 13.0 26.0 34.0 48.0 22.0 87.0 9.0 31.0 14.0 32.0 1.0 38.0 38.0 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clock Requested Energy Achieved Energy I0 I1 I2 1.000 25285.000 25284.998 147360.797 131905.500 240204.703 1.000 25295.000 25295.012 146739.797 131444.500 240094.703 1.000 25305.000 25304.998 144961.797 129999.500 237783.703 1.000 25315.000 25314.994 142526.797 127930.500 234489.703 1.000 25325.000 25324.996 143557.797 129028.500 237176.703 1.000 25335.000 25335.008 143387.797 129029.500 237695.703 1.000 25345.000 25344.992 145224.797 130783.500 241948.703 1.000 25355.000 25354.986 143171.797 129045.500 239231.703 1.000 25365.000 25364.986 141291.797 127503.500 236578.703 1.000 25375.000 25374.994 145581.797 131629.500 244866.703 1.000 25385.000 25385.012 145517.797 131666.500 245673.703 1.000 25395.000 25395.000 139354.797 126127.500 235439.703 1.000 25405.000 25404.998 140706.797 127425.500 238596.703 1.000 25415.000 25415.004 136302.797 123504.500 231338.703 1.000 25425.000 25424.984 141075.797 127969.500 240342.703 1.000 25435.000 25435.006 139864.797 126878.500 238555.703 1.000 25445.000 25445.000 138967.797 126115.500 237246.703 1.000 25455.000 25455.004 139177.797 126194.500 237611.703 1.000 25465.000 25465.014 138407.797 125413.500 235744.703 1.000 25475.000 25474.998 137680.797 124470.500 233291.703 1.000 25485.000 25484.990 137230.797 123571.500 230168.703 1.000 25495.000 25494.988 137219.797 122398.500 224910.703 1.000 25495.352 25495.338 139255.797 124104.500 228179.703 1.000 25495.705 25495.721 136220.797 121339.500 222579.703 1.000 25496.057 25496.070 138099.797 122984.500 225499.703 1.000 25496.408 25496.418 140010.797 124686.500 228291.703 1.000 25496.760 25496.768 140548.797 125067.500 228998.703 1.000 25497.113 25497.115 138390.797 123020.500 225114.703 1.000 25497.465 25497.465 136508.797 121299.500 221516.703 1.000 25497.816 25497.813 140035.797 124457.500 227146.703 1.000 25498.170 25498.162 138257.797 122795.500 223771.703 1.000 25498.521 25498.510 140310.797 124536.500 226891.703 1.000 25498.873 25498.859 137955.797 122293.500 222680.703 1.000 25499.225 25499.207 135548.797 120032.500 218177.703 1.000 25499.578 25499.592 135453.797 119787.500 217592.703 1.000 25499.930 25499.939 135490.797 119747.500 217059.703 1.000 25500.281 25500.289 146650.797 129704.500 235293.703 1.000 25500.635 25500.637 138667.797 122428.500 221294.703 1.000 25500.986 25500.986 137055.797 120806.500 218305.703 1.000 25501.338 25501.334 137908.797 121435.500 219152.703 1.000 25501.689 25501.684 138168.797 121627.500 218821.703 1.000 25502.043 25502.031 139678.797 122801.500 220804.703 1.000 25502.395 25502.381 135922.797 119288.500 214046.703 1.000 25502.746 25502.730 141228.797 124005.500 222030.703 1.000 25503.098 25503.113 138069.797 120934.500 216240.703 1.000 25503.451 25503.463 136993.797 119788.500 213886.703 1.000 25503.803 25503.811 140476.797 122828.500 218948.703 1.000 25504.154 25504.160 135705.797 118469.500 210502.703 1.000 25504.508 25504.508 136955.797 119357.500 211924.703 1.000 25504.859 25504.857 139747.797 121635.500 215861.703 1.000 25505.211 25505.205 136379.797 118546.500 209526.703 1.000 25505.563 25505.555 136531.797 118469.500 208966.703 1.000 25505.916 25505.904 137751.797 119398.500 210029.703 1.000 25506.268 25506.252 136604.797 118148.500 207360.703 1.000 25506.619 25506.637 136804.797 118092.500 206414.703 1.000 25506.973 25506.984 136793.797 117883.500 205319.703 1.000 25507.324 25507.334 135789.797 116682.500 202405.703 1.000 25507.676 25507.684 136985.797 117435.500 203037.703 1.000 25508.027 25508.031 136411.797 116609.500 200618.703 1.000 25508.381 25508.381 139585.797 119049.500 204076.703 1.000 25508.732 25508.730 139320.797 118416.500 201862.703 1.000 25509.084 25509.078 137925.797 116781.500 198065.703 1.000 25509.438 25509.428 138275.797 116645.500 196701.703 1.000 25509.789 25509.777 139487.797 117230.500 196603.703 1.000 25510.141 25510.125 137218.797 114833.500 191071.703 1.000 25510.492 25510.510 137680.797 114699.500 189428.703 1.000 25510.846 25510.859 140081.797 116263.500 190869.703 1.000 25511.197 25511.207 136881.797 112947.500 183893.703 1.000 25511.549 25511.557 136076.797 111678.500 180562.703 1.000 25511.902 25511.906 137107.797 111964.500 179323.703 1.000 25512.254 25512.254 137268.797 111378.500 177034.703 1.000 25512.605 25512.604 136562.797 110021.500 172875.703 1.000 25512.957 25512.953 138930.797 111249.500 173080.703 1.000 25513.311 25513.301 137857.797 109417.500 168064.703 1.000 25513.662 25513.650 138083.797 108548.500 164969.703 1.000 25514.014 25514.000 142196.797 110895.500 166614.703 1.000 25514.365 25514.350 139013.797 107054.500 158455.703 1.000 25514.719 25514.732 139265.797 105849.500 153997.703 1.000 25515.070 25515.082 141798.797 106596.500 153229.703 1.000 25515.422 25515.432 137187.797 101390.500 143089.703 1.000 25515.775 25515.781 139964.797 102214.500 142415.703 1.000 25516.127 25516.129 139727.797 100565.500 137759.703 1.000 25516.479 25516.479 136534.797 96693.500 130448.703 1.000 25516.830 25516.828 137689.797 96180.500 127891.703 1.000 25517.184 25517.178 136091.797 93758.500 122771.703 1.000 25517.535 25517.525 137877.797 93761.500 121104.703 1.000 25517.887 25517.875 140995.797 94879.500 121207.703 1.000 25518.240 25518.225 137109.797 90728.500 113976.703 1.000 25518.592 25518.609 138404.797 90326.500 111845.703 1.000 25518.943 25518.957 136440.797 87779.500 106940.703 1.000 25519.295 25519.307 137368.797 87097.500 104423.703 1.000 25519.648 25519.656 138066.797 86307.500 101887.703 1.000 25520.000 25520.006 137487.797 84512.500 97978.703 1.000 25520.352 25520.355 137058.797 82955.500 94406.703 1.000 25520.705 25520.703 137730.797 82051.500 91540.703 1.000 25521.057 25521.053 136625.797 80084.500 87488.703 1.000 25521.408 25521.402 136791.797 78747.500 84279.703 1.000 25521.760 25521.752 137588.797 78030.500 81735.703 1.000 25522.113 25522.102 138882.797 77491.500 79292.703 1.000 25522.465 25522.451 138143.797 75866.500 75875.703 1.000 25522.816 25522.801 138156.797 74607.500 72913.703 1.000 25523.170 25523.184 137493.797 73122.500 69654.703 1.000 25523.521 25523.533 136859.797 71728.500 66672.703 1.000 25523.873 25523.883 139210.797 72133.500 65660.703 1.000 25524.225 25524.232 135924.797 69413.500 61678.699 1.000 25524.578 25524.582 137733.797 69647.500 60651.699 1.000 25524.930 25524.932 139744.797 69926.500 59765.699 1.000 25525.281 25525.281 137918.797 68359.500 57288.699 1.000 25525.635 25525.629 138025.797 67773.500 55674.699 1.000 25525.986 25525.979 138570.797 67468.500 54477.699 1.000 25526.338 25526.328 139795.797 67584.500 53460.699 1.000 25526.689 25526.678 140108.797 67178.500 52194.699 1.000 25527.043 25527.027 139269.797 66221.500 50483.699 1.000 25527.395 25527.412 137357.797 64776.500 48401.699 1.000 25527.746 25527.762 139874.797 65636.500 48233.699 1.000 25528.098 25528.111 138288.797 64465.500 46598.699 1.000 25528.451 25528.461 140853.797 65332.500 46542.699 1.000 25528.803 25528.811 138495.797 63850.500 44898.699 1.000 25529.154 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������MRCAT_XAFS V0.3 Datafile "Udsvuo2.029" created at APS Sector 10-ID on Mon Aug 20 04:59:58 2001 Ring energy= 7.00 GeV E0= 8332.00 NUM_REGIONS= 1 SRB= 16900 SRSS= 0.66666667 SPP= 0.2 Settling time= 0 Offsets= 0.00 11497.67 11979.00 329.33 11110.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Gains= 9.00 7.00 7.00 9.00 7.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 U in Desulfosporosinus + UO2 abandoned mine biomass spot2 ------------------------------------------------------------------------------------------------ energy joerger_timer Io It If Iref 16901.277 15467815 300050 144065 29350 742975 16902.404 15470085 294550 141435 28825 740290 16903.406 15465945 297840 142970 29120 746050 16904.408 15467975 294080 141230 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horae-071~svn536/examples/athena/InAsP_16�����������������������������������������������������������0000644�0001750�0001750�00000040452�10103452650�017122� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������:runabs2_sun from pixel 0 to 1240 from stripe 3 to 14 :I0 number of accum: 10 :Sample number of accum: 10 :Sample position : ref :I0 position : i0 :Integration time sample (ms) : 15 :Integration time I0 (ms) : 2 :file_descriptor : ref :background substraction YES :background acquisition YES :N : Sun May 11 17:42:16 2003 0 -0.269058 1 -0.27022 2 -0.271476 3 -0.272518 4 -0.272413 5 -0.274277 6 -0.271824 7 -0.273621 8 -0.275379 9 -0.273819 10 -0.272955 11 -0.275643 12 -0.272976 13 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1085 0.221378 1086 0.221813 1087 0.223231 1088 0.223821 1089 0.221831 1090 0.223255 1091 0.222633 1092 0.22323 1093 0.221787 1094 0.220688 1095 0.221456 1096 0.223072 1097 0.221278 1098 0.219968 1099 0.21972 1100 0.219291 1101 0.220069 1102 0.220585 1103 0.218035 1104 0.219304 1105 0.219362 1106 0.219715 1107 0.218867 1108 0.218804 1109 0.217721 1110 0.218772 1111 0.218888 1112 0.220667 1113 0.21768 1114 0.219322 1115 0.220108 1116 0.219923 1117 0.21705 1118 0.219172 1119 0.221432 1120 0.222025 1121 0.220901 1122 0.217083 1123 0.221937 1124 0.219504 1125 0.219252 1126 0.220435 1127 0.217732 1128 0.220274 1129 0.218669 1130 0.218453 1131 0.220496 1132 0.215684 1133 0.219509 1134 0.21757 1135 0.21851 1136 0.220234 1137 0.216035 1138 0.215959 1139 0.219495 1140 0.215057 1141 0.21648 1142 0.218155 1143 0.21598 1144 0.217175 1145 0.212854 1146 0.217401 1147 0.21629 1148 0.215845 1149 0.216744 1150 0.215799 1151 0.216667 1152 0.212642 1153 0.21465 1154 0.214118 1155 0.213213 1156 0.21536 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0.18327 1229 0.18268 1230 0.180045 1231 0.180271 1232 0.179955 1233 0.178637 1234 0.175237 1235 0.17361 1236 0.172442 1237 0.173303 1238 0.175416 1239 0.172624 1240 0.173669 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/chi_teo.dat��������������������������������������������������������0000644�0001750�0001750�00000056334�10103452650�020031� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ ti edge EuTiO3 Feff 6.01a potph 4.12 Abs Z=22 Rmt= 1.089 Rnm= 1.378 K shell Pot 1 Z=63 Rmt= 1.727 Rnm= 1.814 Pot 2 Z=22 Rmt= 1.091 Rnm= 1.386 Pot 3 Z= 8 Rmt= 0.926 Rnm= 1.141 Gam_ch=9.067E-01 H-L exch Mu=-6.373E+00 kf=2.024E+00 Vint=-2.198E+01 Rs_int= 1.792 S02 1.000 Feff 6.01a ff2chi 2.01 Curved wave amplitude ratio filter 4.000% file sig2 cw amp ratio deg nlegs r effective feff0001.dat 0.00000 100.00 6.00 2 1.9895 feff0002.dat 0.00000 17.25 24.00 3 3.3963 feff0003.dat 0.00000 57.15 8.00 2 3.4459 feff0004.dat 0.00000 23.36 6.00 2 3.9790 feff0005.dat 0.00000 16.43 6.00 3 3.9790 feff0006.dat 0.00000 63.77 12.00 3 3.9790 feff0007.dat 0.00000 27.48 6.00 4 3.9790 feff0008.dat 0.00000 9.80 6.00 4 3.9790 feff0009.dat 0.00000 42.51 6.00 4 3.9790 feff0011.dat 0.00000 25.50 48.00 3 4.1245 feff0012.dat 0.00000 56.76 24.00 2 4.4487 11/ 11 paths used ------------------------------------------------------------------------------- k chi mag phase @# 0.0000 -7.387760E-02 9.343532E-02 -2.229671E+00 0.0500 -7.405061E-02 1.062922E-01 -2.370847E+00 0.1000 -7.475250E-02 1.211261E-01 -2.476482E+00 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-7.886171E-01 1.2000 -5.288562E-01 8.464332E-01 -6.748825E-01 1.2500 -4.348135E-01 8.447577E-01 -5.406808E-01 1.3000 -3.320016E-01 8.368603E-01 -4.079440E-01 1.3500 -2.252848E-01 8.233162E-01 -2.771661E-01 1.4000 -1.193491E-01 8.047754E-01 -1.488502E-01 1.4500 -3.304009E-03 7.860203E-01 -4.203477E-03 1.5000 1.052530E-01 7.623164E-01 1.385125E-01 1.5500 2.020777E-01 7.343556E-01 2.787737E-01 1.6000 2.840559E-01 7.028783E-01 4.160301E-01 1.6500 3.619613E-01 6.711453E-01 5.696279E-01 1.7000 4.197421E-01 6.358345E-01 7.210101E-01 1.7500 4.565730E-01 5.975967E-01 8.695137E-01 1.8000 4.730689E-01 5.571118E-01 1.014365E+00 1.8500 4.737385E-01 5.139814E-01 1.172450E+00 1.9000 4.548680E-01 4.689305E-01 1.325279E+00 1.9500 4.206503E-01 4.227513E-01 1.471057E+00 2.0000 3.760380E-01 3.762892E-01 1.607342E+00 2.0500 3.226136E-01 3.286007E-01 1.761980E+00 2.1000 2.648543E-01 2.799908E-01 1.901114E+00 2.1500 2.092804E-01 2.317515E-01 2.014803E+00 2.2000 1.617034E-01 1.857223E-01 2.085024E+00 2.2500 1.213024E-01 1.392861E-01 2.084590E+00 2.3000 9.919022E-02 1.053148E-01 1.913513E+00 2.3500 9.718216E-02 9.718220E-02 1.569948E+00 2.4000 1.142003E-01 1.181193E-01 1.312483E+00 2.4500 1.591782E-01 1.660780E-01 1.281532E+00 2.5000 2.113452E-01 2.146743E-01 1.394457E+00 2.5500 2.582257E-01 2.582273E-01 1.567289E+00 2.6000 2.886720E-01 2.944226E-01 1.768765E+00 2.6500 2.910961E-01 3.155086E-01 1.966761E+00 2.7000 2.745904E-01 3.320935E-01 2.168115E+00 2.7500 2.396409E-01 3.441294E-01 2.371268E+00 2.8000 1.887353E-01 3.516439E-01 2.575044E+00 2.8500 1.309929E-01 3.592934E-01 2.768406E+00 2.9000 6.441825E-02 3.627255E-01 2.963051E+00 2.9500 -5.855392E-03 3.621345E-01 3.157763E+00 3.0000 -7.455628E-02 3.578086E-01 3.351500E+00 3.0500 -1.414057E-01 3.546410E-01 3.551723E+00 3.1000 -1.997223E-01 3.482466E-01 3.752375E+00 3.1500 -2.456340E-01 3.387968E-01 3.952654E+00 3.2000 -2.765263E-01 3.265166E-01 4.151717E+00 3.2500 -2.945729E-01 3.149984E-01 4.350294E+00 3.3000 -2.970602E-01 3.011305E-01 4.547785E+00 3.3500 -2.850236E-01 2.851597E-01 4.743284E+00 3.4000 -2.607334E-01 2.673724E-01 4.935701E+00 3.4500 -2.297001E-01 2.508522E-01 5.125992E+00 3.5000 -1.923560E-01 2.330327E-01 5.312193E+00 3.5500 -1.522749E-01 2.142555E-01 5.492669E+00 3.6000 -1.129100E-01 1.949043E-01 5.665304E+00 3.6500 -7.678945E-02 1.768053E-01 5.833906E+00 3.7000 -4.590454E-02 1.588832E-01 5.990087E+00 3.7500 -2.160679E-02 1.416559E-01 6.130058E+00 3.8000 -4.240192E-03 1.257165E-01 6.249451E+00 3.8500 7.352328E-03 1.119138E-01 6.348929E+00 3.9000 1.390020E-02 1.003960E-01 6.422085E+00 3.9500 1.706834E-02 9.179909E-02 6.470205E+00 4.0000 1.875354E-02 8.653640E-02 6.501631E+00 4.0500 2.054244E-02 8.450951E-02 6.528724E+00 4.1000 2.400235E-02 8.540005E-02 6.568082E+00 4.1500 3.013239E-02 8.836832E-02 6.631151E+00 4.2000 3.925559E-02 9.245737E-02 6.721684E+00 4.2500 5.084446E-02 9.765655E-02 6.830793E+00 4.3000 6.450836E-02 1.026971E-01 6.962348E+00 4.3500 7.889575E-02 1.070628E-01 7.111674E+00 4.4000 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����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/����������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016276� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/fe.061����������������������������������������������������������0000644�0001750�0001750�00000053535�10103452650�017101� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.061" created on 10/3/02 at 10:47:51 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2 -------------------------------------------------------------------------------- Energy I0 It 6911.98862 38457.4000 36776.2000 6916.99353 38329.4000 36742.2000 6922.00600 38222.4000 36735.2000 6927.00070 38137.4000 36759.2000 6932.00293 38033.4000 36761.2000 6937.01271 37789.4000 36597.2000 6942.00457 37919.4000 36831.2000 6947.00394 37884.4000 36893.2000 6952.01083 37786.4000 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energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2, 150K -------------------------------------------------------------------------------- Energy I0 It 6911.98862 55683.4000 52968.2000 6916.99353 55390.4000 52806.2000 6922.00600 55240.4000 52809.2000 6927.00070 55219.4000 52928.2000 6932.00293 55303.4000 53131.2000 6937.01271 54909.4000 52911.2000 6942.00457 55798.4000 53915.2000 6947.00394 56142.4000 54395.2000 6952.01083 56374.4000 54770.2000 6956.99966 56498.4000 55049.2000 6961.99597 56666.4000 55364.2000 6966.99978 56841.4000 55703.2000 6972.01110 56879.4000 55882.2000 6977.00420 56831.4000 55963.2000 6982.00476 56900.4000 56185.2000 6987.01281 56765.4000 56194.2000 6992.00249 56664.4000 56232.2000 6996.99961 56619.4000 56335.2000 7002.00419 56546.4000 56393.2000 7006.99026 56568.4000 56544.2000 7012.00977 56571.4000 56694.2000 7017.01072 56015.4000 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17409.2000 8743.16242 44600.4000 17215.2000 8751.05782 45682.4000 17724.2000 8758.96789 45677.4000 17815.2000 8766.89265 45699.4000 17925.2000 8774.83215 45689.4000 18019.2000 8782.82790 45153.4000 17903.2000 8790.79708 45726.4000 18224.2000 8798.82274 45405.4000 18190.2000 8806.82176 45233.4000 18216.2000 8814.87750 45193.4000 18297.2000 8822.94838 45186.4000 18391.2000 8831.03445 45123.4000 18467.2000 8839.13575 45148.4000 18575.2000 8847.25231 45094.4000 18655.2000 8855.38419 45215.4000 18802.2000 8863.53143 45351.4000 18961.2000 8871.73639 43828.4000 18427.2000 8879.91455 45623.4000 19272.2000 8888.15068 45815.4000 19452.2000 8896.35993 45876.4000 19585.2000 8904.62741 45991.4000 19731.2000 8912.91068 46014.4000 19829.2000 8921.20976 45961.4000 19906.2000 8929.52472 45881.4000 19971.2000 8937.85559 45702.4000 19993.2000 8946.20242 45414.4000 19974.2000 8954.56525 45223.4000 19999.2000 8962.94414 45111.4000 20052.2000 ���������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/fe.062����������������������������������������������������������0000644�0001750�0001750�00000053535�10103452650�017102� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.062" created on 10/3/02 at 11:15:47 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2 -------------------------------------------------------------------------------- Energy I0 It 6911.98862 35987.4000 34398.2000 6916.99353 35849.4000 34350.2000 6922.00600 35737.4000 34323.2000 6927.00070 35640.4000 34335.2000 6932.00293 35519.4000 34311.2000 6937.01271 35351.4000 34235.2000 6942.00457 35485.4000 34462.2000 6947.00394 35447.4000 34508.2000 6952.01083 35379.4000 34533.2000 6956.99966 35343.4000 34573.2000 6961.99597 35323.4000 34655.2000 6966.99978 35292.4000 34731.2000 6972.01110 35261.4000 34783.2000 6977.00420 35263.4000 34874.2000 6982.00476 35193.4000 34902.2000 6987.01281 35089.4000 34892.2000 6992.00249 35002.4000 34899.2000 6996.99961 34879.4000 34856.2000 7002.00419 34739.4000 34807.2000 7006.99026 34619.4000 34766.2000 7012.00977 34514.4000 34769.2000 7017.01072 34390.4000 34725.2000 7021.99301 34318.4000 34733.2000 7027.00883 34180.4000 34677.2000 7032.00595 34032.4000 34617.2000 7037.01049 33911.4000 34569.2000 7041.99620 33809.4000 34542.2000 7046.98928 33280.4000 34078.2000 7051.98975 33456.4000 34330.2000 7056.99763 33230.4000 34169.2000 7062.01293 32976.4000 33967.2000 7067.00921 32667.4000 33708.2000 7072.01286 32265.4000 33336.2000 7076.99738 32547.4000 33654.2000 7081.98922 32292.4000 33401.2000 7086.98841 32144.4000 33216.2000 7091.99496 32055.4000 33025.2000 7092.50135 32062.4000 33013.2000 7093.00782 32042.4000 32969.2000 7093.48770 32036.4000 32951.2000 7093.99431 32040.4000 32911.2000 7094.50100 32029.4000 32876.2000 7095.00777 32017.4000 32848.2000 7095.48793 32008.4000 32809.2000 7095.99484 31985.4000 32736.2000 7096.50183 31996.4000 32715.2000 7097.00889 31996.4000 32665.2000 7097.48933 31994.4000 32609.2000 7097.99654 31990.4000 32550.2000 7098.50383 31995.4000 32495.2000 7099.01119 31992.4000 32413.2000 7099.49192 31996.4000 32341.2000 7099.99942 32000.4000 32235.2000 7100.50701 32008.4000 32105.2000 7100.98794 31991.4000 31950.2000 7101.49568 31997.4000 31760.2000 7102.00348 31987.4000 31527.2000 7102.51136 31997.4000 31163.2000 7102.99258 31993.4000 30733.2000 7103.50061 31981.4000 29977.2000 7104.00872 31971.4000 28702.2000 7104.49015 31966.4000 26856.2000 7104.99840 31950.4000 23501.2000 7105.50673 31923.4000 20366.2000 7105.98838 31894.4000 17940.2000 7106.49685 31890.4000 16296.2000 7107.00541 31887.4000 15167.2000 7107.48726 31873.4000 14200.2000 7107.99596 31893.4000 13443.2000 7108.50474 31913.4000 12801.2000 7108.98680 31880.4000 12441.2000 7109.49573 31884.4000 12217.2000 7110.00473 31900.4000 12060.2000 7110.48701 31884.4000 11845.2000 7110.99615 31871.4000 11373.2000 7111.50538 31862.4000 10653.2000 7111.98787 31851.4000 9738.2000 7112.49724 31849.4000 8791.2000 7113.00669 31838.4000 7919.2000 7113.48939 31835.4000 7074.2000 7113.99899 31829.4000 6337.2000 7114.50866 31821.4000 5583.2000 7114.99157 31813.4000 5047.2000 7115.50139 31803.4000 4573.2000 7116.01129 31797.4000 4208.2000 7116.49442 31791.4000 3949.2000 7117.00446 31795.4000 3700.2000 7117.48773 31780.4000 3524.2000 7117.99792 31782.4000 3347.2000 7118.50819 31808.4000 3198.2000 7118.99167 31785.4000 3072.2000 7119.50209 31803.4000 2946.2000 7120.01258 31822.4000 2835.2000 7120.49628 31826.4000 2707.2000 7121.00692 31801.4000 2577.2000 7121.49076 31788.4000 2436.2000 7122.00155 31769.4000 2276.2000 7122.51241 31756.4000 2133.2000 7122.99646 31726.4000 1986.2000 7123.50748 31706.4000 1859.2000 7123.99167 31693.4000 1754.2000 7124.50283 31680.4000 1688.2000 7124.98716 31663.4000 1670.2000 7125.49848 31649.4000 1704.2000 7126.00987 31651.4000 1773.2000 7126.49441 31647.4000 1882.2000 7127.00595 31647.4000 2003.2000 7127.49064 31644.4000 2128.2000 7128.00232 31645.4000 2248.2000 7128.48715 31643.4000 2343.2000 7128.99899 31651.4000 2434.2000 7129.51090 31652.4000 2494.2000 7129.99594 31657.4000 2535.2000 7130.50800 31656.4000 2553.2000 7130.99318 31633.4000 2549.2000 7131.50540 31636.4000 2530.2000 7132.88066 31650.4000 2412.2000 7133.77083 31674.4000 2326.2000 7134.71520 31679.4000 2263.2000 7135.63284 31677.4000 2245.2000 7136.60473 31641.4000 2262.2000 7137.57689 31611.4000 2296.2000 7138.57634 31611.4000 2314.2000 7139.60311 31601.4000 2287.2000 7140.63019 31567.4000 2209.2000 7141.68462 31542.4000 2096.2000 7142.76642 31518.4000 1982.2000 7143.84856 31487.4000 1904.2000 7144.95811 31461.4000 1858.2000 7146.09509 31443.4000 1824.2000 7147.23245 31406.4000 1803.2000 7148.39729 31389.4000 1801.2000 7149.58962 31371.4000 1822.2000 7150.80947 31360.4000 1852.2000 7152.02976 31358.4000 1873.2000 7153.27762 31364.4000 1878.2000 7154.52593 31334.4000 1879.2000 7155.80184 31285.4000 1889.2000 7157.10540 31283.4000 1916.2000 7158.43662 31245.4000 1946.2000 7159.76835 31214.4000 1970.2000 7161.12780 31178.4000 1985.2000 7162.51499 31144.4000 1998.2000 7163.90273 31105.4000 2019.2000 7165.31827 31071.4000 2059.2000 7166.76163 31043.4000 2125.2000 7168.20559 31020.4000 2215.2000 7169.67742 30991.4000 2320.2000 7171.17715 30968.4000 2431.2000 7172.67754 30950.4000 2531.2000 7174.23317 30940.4000 2584.2000 7175.76220 30929.4000 2581.2000 7177.34655 30911.4000 2548.2000 7178.93164 30904.4000 2490.2000 7180.54479 30894.4000 2390.2000 7182.15871 30903.4000 2277.2000 7183.80075 30884.4000 2170.2000 7185.47096 30877.4000 2056.2000 7187.14198 30909.4000 1956.2000 7188.84122 30905.4000 1912.2000 7190.56873 30880.4000 1941.2000 7192.29710 30870.4000 2027.2000 7194.08124 30834.4000 2156.2000 7195.83884 30829.4000 2316.2000 7197.65230 30821.4000 2501.2000 7199.46671 30821.4000 2689.2000 7201.28208 30817.4000 2813.2000 7203.15345 30810.4000 2809.2000 7205.02583 30805.4000 2639.2000 7206.92679 30810.4000 2327.2000 7208.82878 30788.4000 1974.2000 7210.75942 30785.4000 1653.2000 7212.69113 30794.4000 1428.2000 7214.67915 30786.4000 1321.2000 7216.66831 30785.4000 1334.2000 7218.65862 30786.4000 1463.2000 7220.67774 30783.4000 1686.2000 7222.72571 30780.4000 1955.2000 7224.80260 30768.4000 2253.2000 7226.88073 30762.4000 2565.2000 7228.98783 30749.4000 2824.2000 7231.09622 30761.4000 2979.2000 7233.23365 30758.4000 3024.2000 7235.40018 30746.4000 2975.2000 7237.56806 30759.4000 2854.2000 7239.76511 30768.4000 2717.2000 7241.99139 30779.4000 2612.2000 7244.21909 30756.4000 2576.2000 7246.47610 30655.4000 2601.2000 7248.76245 30638.4000 2679.2000 7251.05031 30503.4000 2738.2000 7253.36760 29936.4000 2680.2000 7255.68643 30708.4000 2670.2000 7258.03477 30609.4000 2580.2000 7260.41268 30535.4000 2528.2000 7262.79220 30494.4000 2478.2000 7265.20138 30446.4000 2365.2000 7267.64025 30429.4000 2216.2000 7270.08083 30424.4000 2122.2000 7272.52312 30424.4000 2095.2000 7275.02332 30424.4000 2052.2000 7277.52530 29870.4000 1929.2000 7280.02908 30490.4000 1863.2000 7282.59097 30510.4000 1783.2000 7285.12656 30523.4000 1799.2000 7287.72039 30559.4000 1959.2000 7290.31614 30550.4000 2201.2000 7292.94206 30554.4000 2440.2000 7295.56995 30538.4000 2634.2000 7298.22810 30510.4000 2791.2000 7300.88826 30506.4000 2912.2000 7303.57877 30516.4000 2986.2000 7306.29969 30462.4000 2978.2000 7309.02273 30395.4000 2937.2000 7311.77627 30362.4000 2936.2000 7314.53197 30330.4000 2949.2000 7317.31827 30275.4000 2955.2000 7320.13525 30181.4000 2943.2000 7322.95448 30101.4000 2928.2000 7325.80448 30035.4000 2943.2000 7328.68532 29991.4000 3020.2000 7331.53996 29953.4000 3108.2000 7334.45407 29892.4000 3142.2000 7337.37059 29887.4000 3096.2000 7340.31816 29888.4000 2951.2000 7343.26818 29853.4000 2759.2000 7346.24935 29818.4000 2579.2000 7349.26173 29772.4000 2418.2000 7352.27668 29721.4000 2272.2000 7355.29420 29678.4000 2150.2000 7358.34308 29645.4000 2071.2000 7361.42338 29622.4000 2054.2000 7364.53518 29609.4000 2097.2000 7367.62087 29561.4000 2211.2000 7370.76700 29489.4000 2447.2000 7373.91592 29453.4000 2817.2000 7377.06764 29420.4000 3207.2000 7380.28006 29394.4000 3420.2000 7383.46642 29372.4000 3426.2000 7386.71364 29366.4000 3331.2000 7389.93480 29321.4000 3222.2000 7393.21699 29264.4000 3154.2000 7396.50222 29168.4000 3146.2000 7399.79047 28660.4000 3089.2000 7403.11091 29713.4000 3173.2000 7406.46361 29439.4000 3111.2000 7409.81946 29272.4000 3085.2000 7413.17847 29197.4000 3099.2000 7416.59915 29148.4000 3158.2000 7419.99383 29100.4000 3246.2000 7423.45034 29027.4000 3280.2000 7426.88087 28938.4000 3265.2000 7430.37342 28849.4000 3235.2000 7433.86938 28769.4000 3144.2000 7437.36876 28709.4000 2993.2000 7440.90100 28604.4000 2833.2000 7444.43674 28507.4000 2732.2000 7448.00547 28545.4000 2713.2000 7451.60729 28263.4000 2704.2000 7455.21272 28166.4000 2724.2000 7458.85138 28242.4000 2795.2000 7462.49373 28259.4000 2919.2000 7466.13977 28250.4000 3047.2000 7469.81919 28256.4000 3152.2000 7473.53210 28245.4000 3218.2000 7477.24885 28212.4000 3306.2000 7480.99921 28205.4000 3429.2000 7484.75347 28233.4000 3544.2000 7488.54149 28239.4000 3605.2000 7492.33349 28214.4000 3587.2000 7496.12948 28153.4000 3522.2000 7499.98933 28114.4000 3462.2000 7503.82334 28094.4000 3429.2000 7507.69142 28033.4000 3428.2000 7511.59367 27959.4000 3452.2000 7515.50013 27912.4000 3463.2000 7519.44090 27873.4000 3450.2000 7523.38596 27773.4000 3411.2000 7527.36549 27798.4000 3390.2000 7531.34938 27780.4000 3398.2000 7535.33765 27761.4000 3435.2000 7539.39083 27750.4000 3478.2000 7543.41823 27764.4000 3512.2000 7547.48043 27752.4000 3494.2000 7551.57754 27759.4000 3419.2000 7555.67926 27783.4000 3330.2000 7559.78560 27783.4000 3287.2000 7563.92704 27736.4000 3310.2000 7568.10369 27541.4000 3372.2000 7572.28512 27657.4000 3513.2000 7576.47135 27591.4000 3635.2000 7580.69299 27476.4000 3708.2000 7584.91951 27387.4000 3740.2000 7589.18159 27283.4000 3732.2000 7593.44864 27248.4000 3705.2000 7597.75142 27189.4000 3687.2000 7602.05926 26955.4000 3685.2000 7606.37216 27144.4000 3774.2000 7610.72099 27099.4000 3815.2000 7615.10588 27075.4000 3800.2000 7619.49601 27070.4000 3746.2000 7623.89139 27040.4000 3714.2000 7628.32303 27029.4000 3738.2000 7632.76001 26848.4000 3781.2000 7637.23343 26907.4000 3873.2000 7641.71229 26782.4000 3929.2000 7646.22774 26785.4000 3969.2000 7650.74873 26330.4000 3923.2000 7655.27526 26568.4000 3969.2000 7659.83862 26555.4000 3950.2000 7664.40761 26596.4000 3917.2000 7669.01361 26532.4000 3867.2000 7673.62534 26530.4000 3833.2000 7678.27425 26498.4000 3805.2000 7682.92900 26449.4000 3819.2000 7687.58960 26352.4000 3861.2000 7692.28760 26280.4000 3907.2000 7696.99156 26185.4000 3937.2000 7701.73310 26124.4000 3964.2000 7706.48069 25996.4000 3994.2000 7711.23435 26330.4000 4107.2000 7716.02584 26075.4000 4132.2000 7720.82349 25945.4000 4143.2000 7725.65916 25845.4000 4129.2000 7730.50110 25762.4000 4113.2000 7735.38124 25727.4000 4115.2000 7740.26777 25714.4000 4135.2000 7745.16069 25796.4000 4163.2000 7750.06001 25405.4000 4101.2000 7755.02992 23790.4000 3860.2000 7759.97431 24108.4000 3950.2000 7764.95739 24542.4000 4077.2000 7769.94710 24609.4000 4140.2000 7774.97571 24609.4000 4173.2000 7780.01105 24568.4000 4194.2000 7785.05314 24501.4000 4212.2000 7790.13439 24464.4000 4231.2000 7795.22250 24426.4000 4228.2000 7800.34997 24480.4000 4236.2000 7805.45190 24513.4000 4239.2000 7810.62587 24522.4000 4249.2000 7815.77432 24479.4000 4259.2000 7820.96245 23627.4000 4131.2000 7826.19041 24471.4000 4289.2000 7831.39285 24366.4000 4280.2000 7836.63525 24312.4000 4289.2000 7841.91773 24256.4000 4306.2000 7847.20759 24216.4000 4321.2000 7852.50483 24171.4000 4337.2000 7857.80947 24123.4000 4370.2000 7863.15454 24099.4000 4412.2000 7868.50713 24060.4000 4446.2000 7873.90037 24008.4000 4479.2000 7879.30126 23936.4000 4504.2000 7884.70981 23818.4000 4509.2000 7890.15930 23793.4000 4526.2000 7895.61657 23706.4000 4543.2000 7901.08166 23581.4000 4555.2000 7906.55456 23495.4000 4561.2000 7912.06876 23447.4000 4577.2000 7917.62439 23401.4000 4600.2000 7923.15456 23328.4000 4624.2000 7928.72630 23227.4000 4627.2000 7934.30614 23118.4000 4604.2000 7939.92779 23047.4000 4592.2000 7945.55767 22987.4000 4601.2000 7951.19581 22972.4000 4629.2000 7956.84222 22872.4000 4636.2000 7962.53080 22806.4000 4643.2000 7968.22780 22764.4000 4640.2000 7973.96720 22758.4000 4638.2000 7979.71515 22748.4000 4657.2000 7985.47166 22860.4000 4718.2000 7991.23676 22822.4000 4745.2000 7997.04465 22745.4000 4756.2000 8002.86126 22608.4000 4752.2000 8008.68662 22498.4000 4760.2000 8014.55508 22325.4000 4758.2000 8020.43243 22200.4000 4761.2000 8026.31868 22044.4000 4756.2000 8032.21386 21907.4000 4758.2000 8038.15254 21737.4000 4749.2000 8044.10029 21474.4000 4723.2000 8050.05714 21400.4000 4745.2000 8056.05781 21292.4000 4759.2000 8062.06771 21243.4000 4787.2000 8068.08688 21141.4000 4811.2000 8074.15021 21006.4000 4813.2000 8080.18802 20900.4000 4815.2000 8086.27014 20740.4000 4792.2000 8092.39674 20727.4000 4790.2000 8098.49785 20519.4000 4742.2000 8104.64359 20403.4000 4728.2000 8110.79897 20285.4000 4724.2000 8116.99926 20198.4000 4740.2000 8123.17402 20089.4000 4750.2000 8129.39385 20021.4000 4756.2000 8135.62351 19937.4000 4754.2000 8141.89850 19855.4000 4756.2000 8148.14795 19792.4000 4767.2000 8154.44289 19701.4000 4773.2000 8160.78353 19632.4000 4783.2000 8167.09863 19597.4000 4797.2000 8173.45958 19568.4000 4823.2000 8179.83076 19523.4000 4851.2000 8186.21219 19442.4000 4870.2000 8192.60389 19166.4000 4829.2000 8199.04188 19344.4000 4899.2000 8205.49031 19248.4000 4902.2000 8211.94921 19128.4000 4900.2000 8218.41860 18984.4000 4899.2000 8224.93473 18951.4000 4930.2000 8231.46152 18879.4000 4948.2000 8237.99900 18819.4000 4960.2000 8244.54719 18831.4000 4984.2000 8251.14258 18790.4000 4991.2000 8257.71232 18697.4000 4986.2000 8264.32945 18634.4000 4991.2000 8270.99416 18532.4000 4990.2000 8277.63324 18486.4000 5004.2000 8284.32008 18447.4000 5021.2000 8291.01807 18398.4000 5039.2000 8297.72722 18361.4000 5055.2000 8304.44757 18061.4000 4995.2000 8311.17913 18263.4000 5071.2000 8317.95903 18209.4000 5082.2000 8324.75033 18094.4000 5083.2000 8331.55306 17959.4000 5072.2000 8338.40452 17838.4000 5067.2000 8345.23026 17695.4000 5058.2000 8352.10492 17625.4000 5073.2000 8358.99124 17575.4000 5087.2000 8365.88927 17562.4000 5110.2000 8372.79903 17441.4000 5111.2000 8379.75820 17506.4000 5166.2000 8386.69158 17504.4000 5200.2000 8393.67455 17467.4000 5220.2000 8400.66951 17378.4000 5224.2000 8407.67648 17346.4000 5241.2000 8414.73346 17222.4000 5235.2000 8421.80265 17238.4000 5269.2000 8428.84596 17222.4000 5287.2000 8435.93958 17248.4000 5318.2000 8443.04550 17317.4000 5365.2000 8450.20205 17373.4000 5411.2000 8457.33273 17420.4000 5454.2000 8464.51424 17404.4000 5484.2000 8471.70830 17408.4000 5518.2000 8478.91496 17341.4000 5526.2000 8486.13424 17290.4000 5539.2000 8493.36619 17241.4000 5554.2000 8500.64959 17194.4000 5571.2000 8507.94586 17162.4000 5595.2000 8515.21611 17174.4000 5633.2000 8522.53813 17148.4000 5651.2000 8529.87311 17110.4000 5673.2000 8537.26021 17066.4000 5690.2000 8544.62129 17018.4000 5707.2000 8552.03469 16964.4000 5722.2000 8559.46133 16940.4000 5744.2000 8566.86185 16900.4000 5764.2000 8574.31501 16915.4000 5801.2000 8581.82105 16930.4000 5842.2000 8589.30100 16951.4000 5880.2000 8596.79437 16881.4000 5890.2000 8604.34094 16822.4000 5906.2000 8611.90115 16738.4000 5911.2000 8619.47502 16699.4000 5929.2000 8627.06260 16679.4000 5952.2000 8634.66392 16639.4000 5965.2000 8642.27901 16585.4000 5973.2000 8649.94812 16506.4000 5973.2000 8657.59095 16404.4000 5963.2000 8665.28802 16299.4000 5959.2000 8672.99916 15974.4000 5870.2000 8680.68393 15927.4000 5887.2000 8688.42326 15837.4000 5886.2000 8696.21741 15539.4000 5806.2000 8703.98524 15374.4000 5772.2000 8711.76733 15250.4000 5756.2000 8719.60459 15097.4000 5730.2000 8727.41541 14952.4000 5705.2000 8735.28162 14894.4000 5713.2000 8743.16242 14986.4000 5778.2000 8751.05782 14761.4000 5718.2000 8758.96789 14535.4000 5659.2000 8766.89265 14658.4000 5737.2000 8774.83215 14441.4000 5683.2000 8782.82790 12519.4000 4956.2000 8790.79708 14791.4000 5889.2000 8798.82274 14541.4000 5823.2000 8806.82176 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0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.300" created on 10/4/02 at 9:37:52 AM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2, 300K -------------------------------------------------------------------------------- Energy I0 It 6911.98862 54757.4000 52168.2000 6916.99353 54447.4000 51998.2000 6922.00600 54254.4000 51954.2000 6927.00070 54252.4000 52098.2000 6932.00293 54384.4000 52356.2000 6937.01271 54097.4000 52228.2000 6942.00457 54867.4000 53121.2000 6947.00394 55192.4000 53598.2000 6952.01083 55435.4000 53973.2000 6956.99966 55580.4000 54254.2000 6961.99597 55745.4000 54577.2000 6966.99978 55899.4000 54865.2000 6972.01110 55936.4000 55044.2000 6977.00420 55899.4000 55152.2000 6982.00476 55888.4000 55272.2000 6987.01281 55827.4000 55360.2000 6992.00249 55781.4000 55464.2000 6996.99961 55735.4000 55546.2000 7002.00419 55713.4000 55655.2000 7006.99026 55723.4000 55795.2000 7012.00977 55707.4000 55933.2000 7017.01072 55003.4000 55362.2000 7021.99301 55904.4000 56416.2000 7027.00883 55910.4000 56540.2000 7032.00595 55957.4000 56728.2000 7037.01049 55996.4000 56902.2000 7041.99620 56014.4000 57051.2000 7046.98928 55967.4000 57108.2000 7051.98975 56183.4000 57445.2000 7056.99763 56276.4000 57665.2000 7062.01293 56360.4000 57856.2000 7067.00921 56467.4000 58075.2000 7072.01286 56604.4000 58299.2000 7076.99738 56768.4000 58518.2000 7081.98922 56784.4000 58571.2000 7086.98841 56708.4000 58462.2000 7091.99496 56595.4000 58188.2000 7092.50135 56563.4000 58122.2000 7093.00782 56553.4000 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3663.2000 7123.99167 56334.4000 3443.2000 7124.50283 56299.4000 3221.2000 7124.98716 56275.4000 3087.2000 7125.49848 56253.4000 3013.2000 7126.00987 56233.4000 3030.2000 7126.49441 56220.4000 3116.2000 7127.00595 56207.4000 3286.2000 7127.49064 56205.4000 3467.2000 7128.00232 56291.4000 3695.2000 7128.48715 56274.4000 3886.2000 7128.99899 56278.4000 4074.2000 7129.51090 56298.4000 4240.2000 7129.99594 56302.4000 4347.2000 7130.50800 56310.4000 4442.2000 7130.99318 56326.4000 4485.2000 7131.50540 56322.4000 4500.2000 7132.88066 56296.4000 4373.2000 7133.77083 56292.4000 4225.2000 7134.71520 56253.4000 4077.2000 7135.63284 56193.4000 3990.2000 7136.60473 56128.4000 3974.2000 7137.57689 56104.4000 4018.2000 7138.57634 56080.4000 4067.2000 7139.60311 56037.4000 4068.2000 7140.63019 56020.4000 3986.2000 7141.68462 55985.4000 3825.2000 7142.76642 55964.4000 3635.2000 7143.84856 55936.4000 3476.2000 7144.95811 55926.4000 3369.2000 7146.09509 55955.4000 3305.2000 7147.23245 55920.4000 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3606.2000 7194.08124 54830.4000 3778.2000 7195.83884 54859.4000 3993.2000 7197.65230 54867.4000 4250.2000 7199.46671 54882.4000 4522.2000 7201.28208 54901.4000 4738.2000 7203.15345 55021.4000 4791.2000 7205.02583 55016.4000 4591.2000 7206.92679 55005.4000 4157.2000 7208.82878 55026.4000 3634.2000 7210.75942 55030.4000 3171.2000 7212.69113 55063.4000 2830.2000 7214.67915 55085.4000 2647.2000 7216.66831 55126.4000 2637.2000 7218.65862 55127.4000 2795.2000 7220.67774 55132.4000 3089.2000 7222.72571 55097.4000 3459.2000 7224.80260 55073.4000 3899.2000 7226.88073 55075.4000 4345.2000 7228.98783 55057.4000 4749.2000 7231.09622 55028.4000 5037.2000 7233.23365 55012.4000 5173.2000 7235.40018 54977.4000 5159.2000 7237.56806 54967.4000 5029.2000 7239.76511 54975.4000 4830.2000 7241.99139 55003.4000 4652.2000 7244.21909 54981.4000 4556.2000 7246.47610 54943.4000 4572.2000 7248.76245 54908.4000 4672.2000 7251.05031 54838.4000 4757.2000 7253.36760 53792.4000 4668.2000 7255.68643 54736.4000 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18044.2000 8879.91455 44624.4000 18834.2000 8888.15068 44819.4000 19011.2000 8896.35993 44894.4000 19140.2000 8904.62741 45015.4000 19285.2000 8912.91068 45121.4000 19430.2000 8921.20976 45040.4000 19501.2000 8929.52472 44935.4000 19558.2000 8937.85559 44728.4000 19572.2000 8946.20242 44404.4000 19529.2000 8954.56525 44231.4000 19554.2000 8962.94414 44133.4000 19615.2000 ���������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/fe.301����������������������������������������������������������0000644�0001750�0001750�00000053542�10103452650�017074� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.301" created on 10/4/02 at 10:05:06 AM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2, 300K -------------------------------------------------------------------------------- Energy I0 It 6911.98862 54334.4000 51959.2000 6916.99353 54086.4000 51837.2000 6922.00600 53923.4000 51814.2000 6927.00070 53835.4000 51880.2000 6932.00293 53864.4000 52033.2000 6937.01271 53530.4000 51852.2000 6942.00457 54277.4000 52726.2000 6947.00394 54596.4000 53183.2000 6952.01083 54828.4000 53572.2000 6956.99966 54984.4000 53861.2000 6961.99597 55155.4000 54180.2000 6966.99978 55303.4000 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8904.62741 44284.4000 18978.2000 8912.91068 44380.4000 19116.2000 8921.20976 44277.4000 19168.2000 8929.52472 44199.4000 19236.2000 8937.85559 44010.4000 19245.2000 8946.20242 43695.4000 19204.2000 8954.56525 43532.4000 19230.2000 8962.94414 43433.4000 19288.2000 ��������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/README����������������������������������������������������������0000644�0001750�0001750�00000002201�10103452650�017117� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ Files in this directory: README This file fe.060 Iron foil, 60K scan 1 fe.061 60K scan 2 fe.062 60K scan 3 fe.150 150K scan 1 fe.151 150K scan 2 fe.300 300K scan 3 fe.301 300K scan 1 This data set is provided for testing the calibration and data pre-processing features of Athena. When these data were collected, the calibration was intentionally set to be wrong by several volts. Specifically the peak of the first derivative was set to something other than 7112 eV. Read in the `fe.060' and choose the data calibration option from the Group menu. Calibrate the data as desired. Then adjust the parameters until you are happy. Next read in the remaining data using the "Open many files" option in the File menu. In the "Data columns" dialog, click on the button labeled "Set preprocessing parameters". Choose "fe_060" as the standard, then click on the checkbuttons for aligning the data and for setting parameters. For this data set, the auto-alignment algorithm works quite well. You may also want to merge these data as appropriate and use them with the example project in the Artemis section of the example files. �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/fe.060����������������������������������������������������������0000644�0001750�0001750�00000053535�10103452650�017100� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.060" created on 10/3/02 at 10:20:36 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2 -------------------------------------------------------------------------------- Energy I0 It 6911.98862 41410.4000 39622.2000 6916.99353 41396.4000 39720.2000 6922.00600 41300.4000 39729.2000 6927.00070 41247.4000 39769.2000 6932.00293 41157.4000 39791.2000 6937.01271 40865.4000 39605.2000 6942.00457 41042.4000 39881.2000 6947.00394 40979.4000 39936.2000 6952.01083 40879.4000 39941.2000 6956.99966 40833.4000 40000.2000 6961.99597 40790.4000 40064.2000 6966.99978 40742.4000 40135.2000 6972.01110 40563.4000 40062.2000 6977.00420 40481.4000 40096.2000 6982.00476 40311.4000 40025.2000 6987.01281 40110.4000 39929.2000 6992.00249 40043.4000 39964.2000 6996.99961 39948.4000 39975.2000 7002.00419 39859.4000 39976.2000 7006.99026 39752.4000 39974.2000 7012.00977 39618.4000 39949.2000 7017.01072 39448.4000 39871.2000 7021.99301 39383.4000 39900.2000 7027.00883 39225.4000 39839.2000 7032.00595 39077.4000 39780.2000 7037.01049 38931.4000 39730.2000 7041.99620 38754.4000 39635.2000 7046.98928 38104.4000 39057.2000 7051.98975 38285.4000 39313.2000 7056.99763 38021.4000 39128.2000 7062.01293 37746.4000 38915.2000 7067.00921 37451.4000 38671.2000 7072.01286 37019.4000 38265.2000 7076.99738 37350.4000 38655.2000 7081.98922 37201.4000 38501.2000 7086.98841 37121.4000 38388.2000 7091.99496 37124.4000 38274.2000 7092.50135 37120.4000 38247.2000 7093.00782 37136.4000 38253.2000 7093.48770 37136.4000 38227.2000 7093.99431 37132.4000 38187.2000 7094.50100 37133.4000 38165.2000 7095.00777 37124.4000 38121.2000 7095.48793 37130.4000 38093.2000 7095.99484 37125.4000 38050.2000 7096.50183 37148.4000 38024.2000 7097.00889 37159.4000 37982.2000 7097.48933 37147.4000 37913.2000 7097.99654 37146.4000 37835.2000 7098.50383 37147.4000 37760.2000 7099.01119 37137.4000 37668.2000 7099.49192 37159.4000 37587.2000 7099.99942 37134.4000 37434.2000 7100.50701 37103.4000 37260.2000 7100.98794 37084.4000 37078.2000 7101.49568 37145.4000 36901.2000 7102.00348 37005.4000 36505.2000 7102.51136 36946.4000 36038.2000 7102.99258 37032.4000 35603.2000 7103.50061 37078.4000 34772.2000 7104.00872 37062.4000 33255.2000 7104.49015 37048.4000 31037.2000 7104.99840 37027.4000 27149.2000 7105.50673 36996.4000 23619.2000 7105.98838 36964.4000 20828.2000 7106.49685 36951.4000 18917.2000 7107.00541 36951.4000 17605.2000 7107.48726 36949.4000 16485.2000 7107.99596 36946.4000 15601.2000 7108.50474 36905.4000 14830.2000 7108.98680 36895.4000 14426.2000 7109.49573 36900.4000 14157.2000 7110.00473 36866.4000 13960.2000 7110.48701 36844.4000 13724.2000 7110.99615 36839.4000 13212.2000 7111.50538 36828.4000 12414.2000 7111.98787 36808.4000 11367.2000 7112.49724 36791.4000 10262.2000 7113.00669 36806.4000 9252.2000 7113.48939 36857.4000 8279.2000 7113.99899 36893.4000 7425.2000 7114.50866 36895.4000 6547.2000 7114.99157 36909.4000 5918.2000 7115.50139 36937.4000 5354.2000 7116.01129 36950.4000 4925.2000 7116.49442 36968.4000 4624.2000 7117.00446 36969.4000 4329.2000 7117.48773 36965.4000 4120.2000 7117.99792 36972.4000 3909.2000 7118.50819 36969.4000 3730.2000 7118.99167 36950.4000 3584.2000 7119.50209 36920.4000 3432.2000 7120.01258 36916.4000 3302.2000 7120.49628 36906.4000 3153.2000 7121.00692 36850.4000 3003.2000 7121.49076 36812.4000 2842.2000 7122.00155 36811.4000 2661.2000 7122.51241 36786.4000 2495.2000 7122.99646 36765.4000 2323.2000 7123.50748 36752.4000 2172.2000 7123.99167 36749.4000 2045.2000 7124.50283 36679.4000 1962.2000 7124.98716 36617.4000 1933.2000 7125.49848 36617.4000 1967.2000 7126.00987 36600.4000 2043.2000 7126.49441 36583.4000 2165.2000 7127.00595 36580.4000 2302.2000 7127.49064 36556.4000 2446.2000 7128.00232 36538.4000 2588.2000 7128.48715 36517.4000 2699.2000 7128.99899 36498.4000 2803.2000 7129.51090 36471.4000 2872.2000 7129.99594 36474.4000 2922.2000 7130.50800 36464.4000 2944.2000 7130.99318 36431.4000 2942.2000 7131.50540 36390.4000 2916.2000 7132.88066 36364.4000 2780.2000 7133.77083 36364.4000 2679.2000 7134.71520 36354.4000 2602.2000 7135.63284 36341.4000 2577.2000 7136.60473 36328.4000 2598.2000 7137.57689 36322.4000 2638.2000 7138.57634 36302.4000 2661.2000 7139.60311 36287.4000 2631.2000 7140.63019 36267.4000 2546.2000 7141.68462 36285.4000 2422.2000 7142.76642 36291.4000 2288.2000 7143.84856 36284.4000 2199.2000 7144.95811 36268.4000 2146.2000 7146.09509 36255.4000 2107.2000 7147.23245 36247.4000 2081.2000 7148.39729 36229.4000 2079.2000 7149.58962 36195.4000 2101.2000 7150.80947 36183.4000 2137.2000 7152.02976 36158.4000 2161.2000 7153.27762 36146.4000 2167.2000 7154.52593 36114.4000 2168.2000 7155.80184 36016.4000 2176.2000 7157.10540 35999.4000 2205.2000 7158.43662 35991.4000 2241.2000 7159.76835 35962.4000 2269.2000 7161.12780 35932.4000 2288.2000 7162.51499 35894.4000 2303.2000 7163.90273 35856.4000 2327.2000 7165.31827 35812.4000 2371.2000 7166.76163 35780.4000 2446.2000 7168.20559 35788.4000 2551.2000 7169.67742 35783.4000 2674.2000 7171.17715 35766.4000 2804.2000 7172.67754 35746.4000 2922.2000 7174.23317 35726.4000 2985.2000 7175.76220 35721.4000 2985.2000 7177.34655 35725.4000 2951.2000 7178.93164 35701.4000 2882.2000 7180.54479 35686.4000 2767.2000 7182.15871 35657.4000 2633.2000 7183.80075 35665.4000 2508.2000 7185.47096 35671.4000 2379.2000 7187.14198 35642.4000 2260.2000 7188.84122 35624.4000 2206.2000 7190.56873 35649.4000 2239.2000 7192.29710 35636.4000 2337.2000 7194.08124 35624.4000 2488.2000 7195.83884 35646.4000 2673.2000 7197.65230 35635.4000 2889.2000 7199.46671 35624.4000 3106.2000 7201.28208 35611.4000 3250.2000 7203.15345 35619.4000 3247.2000 7205.02583 35628.4000 3056.2000 7206.92679 35631.4000 2699.2000 7208.82878 35604.4000 2287.2000 7210.75942 35586.4000 1914.2000 7212.69113 35587.4000 1653.2000 7214.67915 35575.4000 1528.2000 7216.66831 35562.4000 1543.2000 7218.65862 35553.4000 1693.2000 7220.67774 35568.4000 1948.2000 7222.72571 35575.4000 2261.2000 7224.80260 35561.4000 2607.2000 7226.88073 35591.4000 2972.2000 7228.98783 35597.4000 3272.2000 7231.09622 35586.4000 3448.2000 7233.23365 35581.4000 3502.2000 7235.40018 35569.4000 3443.2000 7237.56806 35562.4000 3303.2000 7239.76511 35553.4000 3143.2000 7241.99139 35528.4000 3019.2000 7244.21909 35455.4000 2974.2000 7246.47610 35400.4000 3006.2000 7248.76245 35310.4000 3089.2000 7251.05031 35158.4000 3161.2000 7253.36760 34450.4000 3088.2000 7255.68643 35406.4000 3083.2000 7258.03477 35338.4000 2983.2000 7260.41268 35311.4000 2927.2000 7262.79220 35297.4000 2871.2000 7265.20138 35288.4000 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2788.2000 7352.27668 34145.4000 2614.2000 7355.29420 34180.4000 2481.2000 7358.34308 34148.4000 2388.2000 7361.42338 34141.4000 2368.2000 7364.53518 34096.4000 2415.2000 7367.62087 34057.4000 2548.2000 7370.76700 33989.4000 2819.2000 7373.91592 33949.4000 3245.2000 7377.06764 33922.4000 3698.2000 7380.28006 33911.4000 3947.2000 7383.46642 33884.4000 3954.2000 7386.71364 33847.4000 3844.2000 7389.93480 33829.4000 3721.2000 7393.21699 33790.4000 3644.2000 7396.50222 33710.4000 3637.2000 7399.79047 33201.4000 3581.2000 7403.11091 34234.4000 3656.2000 7406.46361 33964.4000 3591.2000 7409.81946 33850.4000 3568.2000 7413.17847 33776.4000 3586.2000 7416.59915 33699.4000 3653.2000 7419.99383 33627.4000 3753.2000 7423.45034 33531.4000 3792.2000 7426.88087 33436.4000 3775.2000 7430.37342 33343.4000 3741.2000 7433.86938 33249.4000 3636.2000 7437.36876 33199.4000 3463.2000 7440.90100 33145.4000 3286.2000 7444.43674 33094.4000 3172.2000 7448.00547 33046.4000 3142.2000 7451.60729 33007.4000 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6665.2000 8937.85559 15247.4000 6676.2000 8946.20242 15193.4000 6687.2000 8954.56525 15164.4000 6708.2000 8962.94414 15103.4000 6716.2000 �������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Fe/fe.150����������������������������������������������������������0000644�0001750�0001750�00000053541�10103452650�017075� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe.150" created on 10/4/02 at 8:25:48 AM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 3 SRB= -200 -20 20 22k SRSS= 5 0.5 0.05k SPP= 2 2 2 Settling time= 0.50 Offsets= 9925.80 9914.40 Gains= 7.00 7.00 Iron foil, I0: 50%N2, It:N2, 150K -------------------------------------------------------------------------------- Energy I0 It 6911.98862 56204.4000 53467.2000 6916.99353 56005.4000 53418.2000 6922.00600 55857.4000 53423.2000 6927.00070 55779.4000 53474.2000 6932.00293 55879.4000 53700.2000 6937.01271 55477.4000 53473.2000 6942.00457 56353.4000 54449.2000 6947.00394 56736.4000 54996.2000 6952.01083 56966.4000 55372.2000 6956.99966 57107.4000 55641.2000 6961.99597 57258.4000 55967.2000 6966.99978 57383.4000 56236.2000 6972.01110 57384.4000 56387.2000 6977.00420 57365.4000 56511.2000 6982.00476 57342.4000 56626.2000 6987.01281 57280.4000 56718.2000 6992.00249 57238.4000 56844.2000 6996.99961 57213.4000 56929.2000 7002.00419 57171.4000 57023.2000 7006.99026 57195.4000 57192.2000 7012.00977 57181.4000 57336.2000 7017.01072 56584.4000 56866.2000 7021.99301 57368.4000 57799.2000 7027.00883 57404.4000 57974.2000 7032.00595 57438.4000 58146.2000 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���������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/too_short.dat������������������������������������������������������0000644�0001750�0001750�00000001057�10103452650�020427� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "zrszc_f.012" created on 10/6/02 at 6:49:59 PM on X-11A Ring energy= 2.58 GeV E0= 17998.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 22k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 4 Settling time= 0.50 Offsets= 9921.00 1143.00 Gains= 7.00 11.00 Zr edge of Sm8 Zr3 Co89 nominal composition, 12K Sample is essentially hexagonal Sm2Co17 If:Kr I0:50% Ar, Sr filter -------------------------------------------------------------------------------- Energy I0 If 18086.02465 0.0000 30.0000 ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/��������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016546� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.010��������������������������������������������������0000644�0001750�0001750�00000035462�10103452650�020175� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.010" created on 6/28/02 at 4:20:59 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 15K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 27462.8000 422.6000 6932.00293 27129.8000 430.6000 6952.01083 27133.8000 451.6000 6972.01110 27096.8000 471.6000 6992.00249 27082.8000 505.6000 7012.00977 26961.8000 542.6000 7032.00595 26785.8000 574.6000 7051.98975 26521.8000 660.6000 7072.01286 26966.8000 839.6000 7091.99496 26910.8000 1326.6000 7092.50135 26902.8000 1357.6000 7093.00782 26898.8000 1382.6000 7093.48770 26904.8000 1405.6000 7093.99431 26894.8000 1435.6000 7094.50100 26883.8000 1474.6000 7095.00777 26879.8000 1487.6000 7095.48793 26866.8000 1523.6000 7095.99484 26864.8000 1560.6000 7096.50183 26855.8000 1576.6000 7097.00889 26842.8000 1643.6000 7097.48933 26834.8000 1659.6000 7097.99654 26826.8000 1707.6000 7098.50383 26804.8000 1738.6000 7099.01119 26823.8000 1796.6000 7099.49192 26806.8000 1864.6000 7099.99942 26794.8000 1902.6000 7100.50701 26776.8000 1965.6000 7100.98794 26780.8000 2033.6000 7101.49568 26789.8000 2107.6000 7102.00348 26788.8000 2205.6000 7102.51136 26771.8000 2279.6000 7102.99258 26770.8000 2376.6000 7103.50061 26752.8000 2469.6000 7104.00872 26745.8000 2586.6000 7104.49015 26749.8000 2698.6000 7104.99840 26734.8000 2883.6000 7105.50673 26724.8000 3088.6000 7105.98838 26712.8000 3272.6000 7106.49685 26710.8000 3550.6000 7107.00541 26700.8000 3878.6000 7107.48726 26694.8000 4363.6000 7107.99596 26679.8000 5010.6000 7108.50474 26672.8000 6023.6000 7108.98680 26657.8000 7703.6000 7109.49573 26650.8000 10274.6000 7110.00473 26633.8000 14595.6000 7110.48701 26615.8000 17844.6000 7110.99615 26590.8000 20233.6000 7111.50538 26586.8000 21688.6000 7111.98787 26580.8000 22559.6000 7112.49724 26572.8000 23484.6000 7113.00669 26558.8000 24159.6000 7113.48939 26547.8000 25078.6000 7113.99899 26549.8000 26219.6000 7114.50866 26542.8000 27881.6000 7114.99157 26532.8000 29518.6000 7115.50139 26523.8000 30957.6000 7116.01129 26512.8000 32351.6000 7116.49442 26518.8000 33278.6000 7117.00446 26494.8000 34308.6000 7117.48773 26464.8000 35095.6000 7117.99792 26469.8000 35925.6000 7118.50819 26457.8000 36727.6000 7118.99167 26478.8000 37349.6000 7119.50209 26465.8000 38000.6000 7120.01258 26453.8000 38582.6000 7120.49628 26450.8000 39063.6000 7121.00692 26446.8000 39582.6000 7121.49076 26440.8000 39870.6000 7122.00155 26433.8000 40371.6000 7122.51241 26429.8000 40705.6000 7122.99646 26431.8000 41097.6000 7123.50748 26416.8000 41507.6000 7123.99167 26413.8000 41824.6000 7124.50283 26413.8000 42232.6000 7124.98716 26412.8000 42655.6000 7125.49848 26399.8000 43115.6000 7126.00987 26391.8000 43510.6000 7126.49441 26392.8000 43830.6000 7127.00595 26381.8000 44142.6000 7127.49064 26375.8000 44374.6000 7128.00232 26370.8000 44455.6000 7128.48715 26358.8000 44462.6000 7128.99899 26359.8000 44319.6000 7129.51090 26341.8000 44099.6000 7129.99594 26335.8000 43942.6000 7130.50800 26341.8000 43636.6000 7130.99318 26340.8000 43400.6000 7131.50540 26339.8000 43242.6000 7131.99072 26340.8000 43073.6000 7132.50308 26346.8000 42999.6000 7132.98855 26352.8000 42984.6000 7133.50106 26359.8000 42925.6000 7133.98666 26362.8000 42965.6000 7134.49932 26361.8000 43054.6000 7135.01206 26359.8000 42965.6000 7135.49788 26351.8000 43104.6000 7136.01076 26353.8000 43147.6000 7136.49673 26359.8000 43242.6000 7137.00976 26367.8000 43350.6000 7137.49587 26373.8000 43366.6000 7138.00905 26379.8000 43347.6000 7138.49530 26388.8000 43430.6000 7139.00863 26408.8000 43504.6000 7139.49502 26417.8000 43541.6000 7140.00850 26430.8000 43581.6000 7140.49503 26445.8000 43624.6000 7141.00867 26450.8000 43675.6000 7141.49534 26453.8000 43672.6000 7143.52388 52929.6000 88202.2000 7145.06638 52978.6000 88946.2000 7146.66373 52988.6000 89367.2000 7148.28891 53004.6000 89426.2000 7149.94197 53030.6000 89652.2000 7151.65007 53008.6000 89335.2000 7153.38615 52979.6000 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52315.6000 92104.2000 7334.16827 52341.6000 92534.2000 7338.25747 52317.6000 93368.2000 7342.38005 52267.6000 94197.2000 7346.53613 52240.6000 95133.2000 7350.75453 52220.6000 95874.2000 7354.97796 52199.6000 96567.2000 7359.26401 52166.6000 96504.2000 7363.58406 52135.6000 95996.2000 7367.93825 52128.6000 94764.2000 7372.32667 52105.6000 93206.2000 7376.74945 52111.6000 92301.2000 7381.23567 52070.6000 92525.2000 7385.72756 52087.6000 93186.2000 7390.25417 52063.6000 93653.2000 7394.84469 52017.6000 93891.2000 7399.47024 51940.6000 94036.2000 7404.10181 51645.6000 93705.2000 7408.79778 52317.6000 95218.2000 7413.52916 52133.6000 94890.2000 7418.29608 52045.6000 94823.2000 7423.09868 52011.6000 95027.2000 7427.93708 51983.6000 95538.2000 7432.81142 51930.6000 96361.2000 7437.72182 51776.6000 96636.2000 7442.66843 51734.6000 96951.2000 7447.65138 51651.6000 96946.2000 7452.67081 51585.6000 96637.2000 7457.75644 51510.6000 96071.2000 7462.84928 51450.6000 95561.2000 7467.97901 51427.6000 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7638.01062 74749.4000 146456.8000 7644.29632 74747.4000 147023.8000 7650.62394 74594.4000 147290.8000 7656.99367 74051.4000 147045.8000 7663.37440 69107.4000 137768.8000 7669.82887 74312.4000 148599.8000 7676.29461 74221.4000 148831.8000 7682.80312 74130.4000 149105.8000 7689.35459 73986.4000 149326.8000 7695.94923 73893.4000 149073.8000 7702.55558 73797.4000 148468.8000 7709.23708 73637.4000 147974.8000 7715.93058 69407.4000 139739.8000 7722.66794 73436.4000 148042.8000 7729.41749 73208.4000 147896.8000 7736.24311 73120.4000 148183.8000 7743.08121 73073.4000 148331.8000 7749.96388 73193.4000 148744.8000 7756.89133 71079.4000 144765.8000 7763.83160 68070.4000 138683.8000 7770.84918 71025.4000 144972.8000 7777.87989 71181.4000 145818.8000 7784.95612 71266.4000 146413.8000 7792.04568 71251.4000 146947.8000 7799.18107 71131.4000 147135.8000 7806.36253 71008.4000 147026.8000 7813.59026 70854.4000 147292.8000 7820.86450 70667.4000 147060.8000 7828.15276 67750.4000 141187.8000 7835.48785 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8334.12100 59213.4000 142333.8000 8343.70000 58808.4000 141729.8000 8353.30170 58345.4000 140977.8000 8362.96368 58183.4000 140896.8000 8372.64869 58183.4000 141277.8000 8382.35683 58293.4000 142022.8000 8392.12594 58397.4000 142817.8000 8401.91852 58412.4000 143074.8000 8411.77260 58234.4000 142836.8000 8421.61245 57723.4000 141960.8000 8431.51416 57641.4000 141997.8000 8441.47809 57366.4000 141740.8000 8451.46627 57180.4000 141818.8000 8461.47881 56916.4000 141411.8000 8471.55429 56750.4000 141328.8000 8481.61589 56750.4000 141780.8000 8491.77949 56722.4000 141973.8000 ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.100��������������������������������������������������0000644�0001750�0001750�00000035463�10103452650�020176� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.100" created on 6/28/02 at 5:36:01 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 100K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 24619.8000 384.6000 6932.00293 24381.8000 389.6000 6952.01083 24320.8000 410.6000 6972.01110 24277.8000 420.6000 6992.00249 24287.8000 453.6000 7012.00977 24189.8000 483.6000 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��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.101��������������������������������������������������0000644�0001750�0001750�00000035463�10103452650�020177� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.101" created on 6/28/02 at 5:55:09 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.200" created on 6/28/02 at 10:40:53 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10004.00 1332.20 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 200K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 35122.0000 576.8000 6932.00293 34876.0000 585.8000 6952.01083 34700.0000 614.8000 6972.01110 34479.0000 625.8000 6992.00249 34380.0000 670.8000 7012.00977 34401.0000 707.8000 7032.00595 34346.0000 761.8000 7051.98975 34035.0000 838.8000 7072.01286 33761.0000 1013.8000 7091.99496 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8461.47881 67223.0000 147985.4000 8471.55429 66937.0000 147863.4000 8481.61589 66576.0000 147445.4000 8491.77949 66094.0000 146667.4000 ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.012��������������������������������������������������0000644�0001750�0001750�00000035462�10103452650�020177� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.012" created on 6/28/02 at 4:58:53 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 15K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 25984.8000 406.6000 6932.00293 25704.8000 419.6000 6952.01083 25679.8000 435.6000 6972.01110 25631.8000 452.6000 6992.00249 25639.8000 479.6000 7012.00977 25493.8000 505.6000 7032.00595 25317.8000 556.6000 7051.98975 25062.8000 626.6000 7072.01286 25468.8000 807.6000 7091.99496 25448.8000 1237.6000 7092.50135 25441.8000 1269.6000 7093.00782 25440.8000 1289.6000 7093.48770 25440.8000 1313.6000 7093.99431 25431.8000 1335.6000 7094.50100 25421.8000 1362.6000 7095.00777 25415.8000 1398.6000 7095.48793 25420.8000 1416.6000 7095.99484 25405.8000 1462.6000 7096.50183 25400.8000 1484.6000 7097.00889 25391.8000 1511.6000 7097.48933 25387.8000 1546.6000 7097.99654 25363.8000 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��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.102��������������������������������������������������0000644�0001750�0001750�00000035463�10103452650�020200� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.102" created on 6/28/02 at 6:14:17 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.201" created on 6/28/02 at 10:59:39 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10004.00 1332.20 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 200K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 33541.0000 576.8000 6932.00293 33412.0000 582.8000 6952.01083 33280.0000 607.8000 6972.01110 32994.0000 615.8000 6992.00249 32842.0000 645.8000 7012.00977 32830.0000 678.8000 7032.00595 32787.0000 741.8000 7051.98975 32521.0000 827.8000 7072.01286 32279.0000 992.8000 7091.99496 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141636.4000 8481.61589 63895.0000 141109.4000 8491.77949 63267.0000 140132.4000 ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.202��������������������������������������������������0000644�0001750�0001750�00000035464�10103452650�020202� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.202" created on 6/28/02 at 11:18:48 PM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10004.00 1332.20 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 200K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 32341.0000 556.8000 6932.00293 32208.0000 560.8000 6952.01083 32097.0000 594.8000 6972.01110 31829.0000 604.8000 6992.00249 31673.0000 624.8000 7012.00977 31631.0000 654.8000 7032.00595 31643.0000 723.8000 7051.98975 31393.0000 792.8000 7072.01286 31161.0000 963.8000 7091.99496 31156.0000 1410.8000 7092.50135 31176.0000 1427.8000 7093.00782 31180.0000 1444.8000 7093.48770 31175.0000 1475.8000 7093.99431 31183.0000 1484.8000 7094.50100 31174.0000 1524.8000 7095.00777 31161.0000 1544.8000 7095.48793 31109.0000 1569.8000 7095.99484 31149.0000 1602.8000 7096.50183 31157.0000 1639.8000 7097.00889 31170.0000 1676.8000 7097.48933 31170.0000 1693.8000 7097.99654 31152.0000 1735.8000 7098.50383 31148.0000 1778.8000 7099.01119 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65810.0000 139577.4000 8334.12100 65689.0000 139726.4000 8343.70000 65288.0000 139151.4000 8353.30170 64761.0000 138350.4000 8362.96368 64318.0000 137909.4000 8372.64869 63870.0000 137209.4000 8382.35683 63049.0000 136007.4000 8392.12594 62808.0000 135909.4000 8401.91852 62401.0000 135097.4000 8411.77260 61889.0000 134217.4000 8421.61245 61764.0000 134463.4000 8431.51416 61859.0000 134988.4000 8441.47809 61934.0000 135526.4000 8451.46627 61919.0000 135790.4000 8461.47881 61731.0000 135730.4000 8471.55429 61506.0000 135619.4000 8481.61589 61179.0000 135124.4000 8491.77949 60689.0000 134371.4000 ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/fe73ga27.302��������������������������������������������������0000644�0001750�0001750�00000035464�10103452650�020203� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.302" created on 6/28/02 at 10:14:29 AM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 300K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 41284.8000 932.6000 6932.00293 41160.8000 948.6000 6952.01083 40884.8000 967.6000 6972.01110 40649.8000 992.6000 6992.00249 40565.8000 1028.6000 7012.00977 40593.8000 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������XDAC V1.2 Datafile V1 "fe73ga27.303" created on 6/28/02 at 10:34:59 AM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 300K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 39920.8000 891.6000 6932.00293 39775.8000 907.6000 6952.01083 39520.8000 918.6000 6972.01110 39302.8000 947.6000 6992.00249 39178.8000 982.6000 7012.00977 39200.8000 1041.6000 7032.00595 39140.8000 1115.6000 7051.98975 38824.8000 1220.6000 7072.01286 38647.8000 1444.6000 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"fe73ga27.304" created on 6/28/02 at 10:57:30 AM on X-11A Ring energy= 2.58 GeV E0= 7112.00 NUM_REGIONS= 4 SRB= -200 -20 30 10k 19k SRSS= 20 0.5 0.07k 0.07k SPP= 1 1 2 3 Settling time= 0.50 Offsets= 10006.20 1337.40 Gains= 7.00 10.00 GaFe Sample #1029, Fe(72.74)Ga(27.26), 300K single crystal slug, [100] face I0: N2; If:100% Ar, Lytle detector -------------------------------------------------------------------------------- Energy I0 If 6911.98862 39693.8000 894.6000 6932.00293 39569.8000 898.6000 6952.01083 39258.8000 924.6000 6972.01110 39107.8000 942.6000 6992.00249 38996.8000 972.6000 7012.00977 39039.8000 1026.6000 7032.00595 38879.8000 1104.6000 7051.98975 38598.8000 1221.6000 7072.01286 38486.8000 1438.6000 7091.99496 38791.8000 2059.6000 7092.50135 38803.8000 2099.6000 7093.00782 38802.8000 2131.6000 7093.48770 38812.8000 2165.6000 7093.99431 38814.8000 2183.6000 7094.50100 38825.8000 2234.6000 7095.00777 38837.8000 2263.6000 7095.48793 38851.8000 2313.6000 7095.99484 38860.8000 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74262.6000 129272.2000 7427.93708 74188.6000 129547.2000 7432.81142 74170.6000 130070.2000 7437.72182 74128.6000 130340.2000 7442.66843 74072.6000 130638.2000 7447.65138 73976.6000 130626.2000 7452.67081 73932.6000 130532.2000 7457.75644 73822.6000 130361.2000 7462.84928 73728.6000 130191.2000 7467.97901 73674.6000 129799.2000 7473.14578 73549.6000 129651.2000 7478.37950 73488.6000 129605.2000 7483.62082 73354.6000 129523.2000 7488.89962 73264.6000 129614.2000 7494.21604 73200.6000 129933.2000 7498.34315 109661.4000 194649.8000 7503.73343 109582.4000 194787.8000 7509.16177 109540.4000 195089.8000 7514.62832 109468.4000 195398.8000 7520.13324 109365.4000 195678.8000 7525.67667 109161.4000 195690.8000 7531.25879 109039.4000 195881.8000 7536.87974 108875.4000 196044.8000 7542.50940 108801.4000 196439.8000 7548.20847 108841.4000 197087.8000 7553.94685 108828.4000 197378.8000 7559.69429 108765.4000 197314.8000 7565.51177 108758.4000 197507.8000 7571.33854 108746.4000 197788.8000 7577.20520 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������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/GaFe/README��������������������������������������������������������0000644�0001750�0001750�00000001664�10103452650�017403� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ Files in this directory: README This file fe73ga27.010 Iron/Gallium alloy data taken in transmission at 10K fe73ga27.011 10K scan 2 fe73ga27.012 10K scan 3 fe73ga27.100 100K scan 1 fe73ga27.101 100K scan 2 fe73ga27.102 100K scan 3 fe73ga27.200 200K scan 1 fe73ga27.201 200K scan 2 fe73ga27.202 200K scan 3 fe73ga27.302 300K scan 1 fe73ga27.303 300K scan 2 fe73ga27.304 300K scan 3 This data set is provided for testing the data pre-processing features of Athena. Read in the `fe73ga27.010' and adjust the parameters until you are happy. Next read in the remaining data using the "Open many files" option in the File menu. In the "Data columns" dialog, click on the button labeled "Set preprocessing parameters". Choose "fe73ga27_010" as the standard, then click on the checkbuttons for aligning the data and for setting parameters. For this data set, the auto-alignment algorithm works quite well. ����������������������������������������������������������������������������horae-071~svn536/examples/athena/nonuniform.chi�����������������������������������������������������0000644�0001750�0001750�00000043036�10103452650�020577� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# example of chi(k) data that is not on a uniform k-grid # ----------------------- # k chi 1.2864742539E+000 3.1479933847E-001 1.3087227460E+000 3.1415187811E-001 1.3414037632E+000 3.1374273859E-001 1.3627557654E+000 3.1276878308E-001 1.3828297025E+000 3.1159308298E-001 1.4007439723E+000 3.0860239428E-001 1.4267340173E+000 3.0065752757E-001 1.4431947672E+000 2.9422299882E-001 1.4567699839E+000 2.8609812412E-001 1.4737857633E+000 2.7604719646E-001 1.4923669743E+000 2.6193066797E-001 1.5089814035E+000 2.4983803712E-001 1.5167878777E+000 2.4261788880E-001 1.5297101412E+000 2.3384256070E-001 1.5459232859E+000 2.2291669948E-001 1.5636475038E+000 2.1341667755E-001 1.5745196556E+000 2.0630252297E-001 1.5869718952E+000 1.9866105220E-001 1.5993271854E+000 1.9369901822E-001 1.6148415204E+000 1.9014723509E-001 1.6245637125E+000 1.8827849398E-001 1.6366352391E+000 1.8610575264E-001 1.6541808021E+000 1.8496548208E-001 1.6683990248E+000 1.8626925126E-001 1.6809364848E+000 1.8836464133E-001 1.6926060132E+000 1.9269465908E-001 1.7141765942E+000 2.0255207653E-001 1.7301780562E+000 2.1268076684E-001 1.7467842815E+000 2.2545863341E-001 1.7624897265E+000 2.3791557204E-001 1.7743624759E+000 2.5234976962E-001 1.7986025203E+000 2.7185405352E-001 1.8037024688E+000 2.7803681424E-001 1.8210795798E+000 2.9047792360E-001 1.8411455988E+000 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3.9720281866E-004 1.7690266323E+001 6.6023359678E-004 1.7742411833E+001 8.6925771146E-004 1.7791749501E+001 9.6976119974E-004 1.7844554463E+001 1.2586774734E-003 1.7893977177E+001 1.6329280358E-003 1.7914499212E+001 1.6916487975E-003 ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/README�������������������������������������������������������������0000644�0001750�0001750�00000007453�10262377567�016626� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������This directory contains examples files for testing different parts of Athena. README this file cu10k.dat copper foil at 10K cu50k.dat copper foil at 50K cu150k.dat copper foil at 150K chi_cu.dat Feff's chi.dat file for copper foil chi_teo.dat Feff's chi.dat file for EuTiO3 danger.prj demonstration of a potential security vulnerability in Athena tieu300.dat Ti edge EuTiO3 at 300K, scan 1 tieu301.dat Ti edge EuTiO3 at 300K, scan 2 tieu302.dat Ti edge EuTiO3 at 300K, scan 3 Uroc_101f.xmu U L3/L2 edge data for which normalization is extremely difficult uhup.003 glitchy U L3 edge data, glitch in post-edge Udsvuo2.029 glitchy U L3 edge data, glitch in pre-edge backwards.xmu data which was collected backwards in energy mngaas.351 data taken with a multielement detector (8 fluor. columns) nio_001.xmu an example of non-monotonically increasing data nonuniform.chi an example of chi(k) data that is not on a uniform k-grid InAsP_16 dispersive exafs data, mu as a function of pixel position InAsP_ave.dat the same sample as InAsP_16, normal mu(E) data 56_columns.dat a multi-column file x10c.xfs example data file from NSLS X10C, test filetype plugin s_x15b.dat example data file from NSLS X15B, test filetype plugin In the demos directory: align_merge.prj project file demonstrating how to align and merge data calibrate.prj project file demonstrating how to calibrate data clamp.prj project file demonstrating spline clamps clnorm.prj project file demonstrating CL normalization of XANES data deglitch.prj project file demonstrating the deglitching algorithms diff.prj project file demonstrating difference spectra dispersive.prj project file demonstrating calibration of dispersive data peakfit.prj project file demonstrating the near edge peak fitting rbkg.prj project file demonstrating the effect of the Rbkg parameter reports.prj project file explaining report generation selfabs.prj project file demonstrating self-absorption corrections smoothing.prj project file demonstrating the smoothing algorithms stacked_plot.prj project file demonstrating how to make stacked plots truncate.prj project file demonstrating data truncation Some things to try: 1. Use `uhup.003' and `Udsvuo2.029' to test deglitching functionality 2. Use the EuTiO3 data to test merging functionality 3. `tieu302.dat' is misaligned from the other two by about 1.3 eV, so is good for testing alignment functionality 4. The copper or the EuTiO3 data sets are good for testing the marked plot features 5. After aligning, merging, and playing around with other parameters, try saving your entire project, deleting the project, and reading the project file back in. 6. Try reading in `cu10k.dat' and then make a copy of it. Weight the original by kw=1 and the copy by kw=2. Set the Plot multiplier parameter for the kw=1 group to 4. Choose the "chi*k^kw" plotting option, mark both groups and push the "plot marked in k" button. 7. The backwards.xmu file is just that -- a wacky xmu file measured in reverse. Athena checks for and corrects this wackiness. 8. The other odd-ball file is `nio_001.xmu'. It contains data that is non-monotonic in energy. This is here to test Athena's data sorting algorithm. 9. The project files contain entensive notes in their journals. 10. The file `mngaas.351' contains data from a muti-element detector. You can test the feature of the column selection dialog that allows you to add columns of data as the file is read in. 11. Some other data processing programs write chi(k) data onto a k-grid that is not the ifeffit standard of zero-padded at the beginning and uniform in k with a grid of 0.05. Athena corrects such data on the fly. Try nonuniform.chi to see this in action. ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/no_data.prj��������������������������������������������������������0000644�0001750�0001750�00000000241�10103452650�020031� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.008 # This file created at 10:57:22 on 28 January, 2003 # using Windows 2000, perl 5.006001, and Ifeffit 1.0076 ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Sulfate/�����������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�017347� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Sulfate/sulfate.001������������������������������������������������0000644�0001750�0001750�00000065444�10167346625�021235� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:25 1996 # fluo: 0.10M solution % data + comment # fluo: STEP = 0.9911, pre-edge line: mux = -.0002405 *E + 0.58585 # FLUO: STEP = .2851, pre-edge line: mux = .0001140 *E + .35421 # Date: Thu, 4 Apr 1996 11:22:44 -0800 (PST) # From: "STOOGS::ZHANG"@chevron.com # To: dani@krazy.phys.washington.edu # Subject: ASCII 0.1M (NH4)2SO4 Solution XANES File # 0.1M (NH4)2SO4 scan2 RT-XANES Feb96 X19A Si(111) # 11:10:44 14-FEB-96 # INPUT TO FMERGE: WZVPV 107 0. 0.10 # 0E+01 1. #--------------------------------------------------------------------- # energy xmu 0.2322000E+04 0.2046572E-02 0.2324000E+04 -.5925267E-02 0.2326000E+04 0.2959171E-02 0.2328000E+04 0.1362967E-01 0.2330000E+04 -.9991264E-02 0.2332000E+04 -.1300299E-01 0.2334000E+04 -.9782879E-02 0.2336000E+04 -.6717421E-02 0.2338000E+04 0.2381652E-01 0.2340000E+04 -.1650400E-02 0.2342000E+04 -.7261696E-02 0.2344000E+04 -.1420400E-01 0.2346000E+04 0.4481284E-03 0.2348000E+04 -.1325955E-01 0.2350000E+04 0.8955850E-02 0.2352000E+04 -.2031374E-02 0.2354000E+04 0.7304106E-02 0.2356000E+04 -.1220271E-01 0.2358000E+04 -.6048225E-02 0.2360000E+04 0.1798362E-01 0.2362000E+04 0.7903074E-03 0.2364000E+04 -.3664451E-02 0.2366000E+04 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0.1613560E+01 0.2791010E+04 0.1613313E+01 0.2791990E+04 0.1626850E+01 0.2793000E+04 0.1630556E+01 0.2794000E+04 0.1625787E+01 0.2795000E+04 0.1600068E+01 0.2796000E+04 0.1627181E+01 0.2797000E+04 0.1614059E+01 0.2798010E+04 0.1641062E+01 0.2799000E+04 0.1616283E+01 0.2800000E+04 0.1620529E+01 0.2801000E+04 0.1659606E+01 0.2802000E+04 0.1641540E+01 0.2803000E+04 0.1611852E+01 0.2804000E+04 0.1646204E+01 0.2805000E+04 0.1636048E+01 0.2805990E+04 0.1652404E+01 0.2807000E+04 0.1639953E+01 0.2808010E+04 0.1658692E+01 0.2809000E+04 0.1663041E+01 0.2810000E+04 0.1630194E+01 0.2811000E+04 0.1659661E+01 0.2812000E+04 0.1630067E+01 0.2813000E+04 0.1663265E+01 0.2814000E+04 0.1655573E+01 0.2815000E+04 0.1659096E+01 0.2816000E+04 0.1674396E+01 0.2817000E+04 0.1666179E+01 0.2818010E+04 0.1656330E+01 0.2819000E+04 0.1664003E+01 0.2820000E+04 0.1682400E+01 0.2820990E+04 0.1684424E+01 0.2822000E+04 0.1687620E+01 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Sulfate/sulfate.002������������������������������������������������0000644�0001750�0001750�00000065506�10167346625�021235� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:44 1996 # fluo: 0.47M solution % data + comment # fluo: STEP = 1.0398, pre-edge line: mux = -.0005432 *E + 1.31128 # FLUO: STEP = .1203, pre-edge line: mux = .0000438 *E + -.03991 # Date: Thu, 4 Apr 1996 11:23:18 -0800 (PST) # From: "STOOGS::ZHANG"@chevron.com # To: dani@krazy.phys.washington.edu # Subject: ASCII 0.47M (NH4)2SO4 Solution XANES File # 0.5M (NH4)2SO4 RT-XANES Feb96 X19A Si(111) # 11:10:44 14-FEB-96 # INPUT TO FMERGE: F5KJE 109 0. 0.10 # 0E+01 1. # 6QN5Q 110 0. 0.100E+01 1. #--------------------------------------------------------------------- # energy xmu 0.2322100E+04 0.1738743E-01 0.2324100E+04 0.1568728E-01 0.2326100E+04 0.1288487E-01 0.2328100E+04 0.1204300E-01 0.2330100E+04 0.1197482E-01 0.2332100E+04 0.8475085E-02 0.2334100E+04 0.6342233E-02 0.2336100E+04 0.1474553E-02 0.2338100E+04 0.4242107E-02 0.2340100E+04 0.4186705E-03 0.2342100E+04 -.5637820E-03 0.2344100E+04 -.3850735E-02 0.2346100E+04 -.3234107E-02 0.2348100E+04 -.4783423E-02 0.2350100E+04 -.5016012E-02 0.2352100E+04 -.6177887E-02 0.2354100E+04 -.6940179E-02 0.2356100E+04 -.4584250E-02 0.2358100E+04 -.4972912E-02 0.2360100E+04 -.4963414E-02 0.2362100E+04 -.7448802E-02 0.2364100E+04 -.5643771E-02 0.2366100E+04 -.5731723E-02 0.2368100E+04 -.7264600E-02 0.2370100E+04 -.4656812E-02 0.2372100E+04 -.4241526E-02 0.2374100E+04 -.4209755E-02 0.2376100E+04 -.7183725E-02 0.2378100E+04 -.4183498E-02 0.2380100E+04 -.3913678E-02 0.2382100E+04 -.1187226E-02 0.2384100E+04 -.1614973E-02 0.2386100E+04 -.2732649E-02 0.2388100E+04 -.3989119E-02 0.2390100E+04 -.2083415E-02 0.2392100E+04 -.4164919E-02 0.2394100E+04 -.2676198E-02 0.2396100E+04 -.3564768E-02 0.2398100E+04 -.3635811E-02 0.2400100E+04 -.1354341E-02 0.2402100E+04 -.1328285E-02 0.2404100E+04 -.4341850E-03 0.2406100E+04 0.2525661E-02 0.2408100E+04 0.1296233E-02 0.2410100E+04 0.1618111E-02 0.2412100E+04 0.2203641E-02 0.2414100E+04 0.4402191E-02 0.2416100E+04 0.5275282E-03 0.2418100E+04 0.5678572E-02 0.2420100E+04 0.2021576E-02 0.2422100E+04 0.2499763E-02 0.2424100E+04 0.5280781E-02 0.2426100E+04 0.6251725E-02 0.2428100E+04 0.7810143E-02 0.2430100E+04 0.6454428E-02 0.2432100E+04 0.6212065E-02 0.2434100E+04 0.9680633E-02 0.2436100E+04 0.8042679E-02 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������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Sulfate/sulfate.003������������������������������������������������0000644�0001750�0001750�00000065333�10167346625�021234� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:53 1996 # fluo: 0.94M solution % data + comment # fluo: STEP = 1.0203, pre-edge line: mux = -.0003065 *E + 0.74264 # Date: Thu, 4 Apr 1996 11:23:47 -0800 (PST) # From: "STOOGS::ZHANG"@chevron.com # To: dani@krazy.phys.washington.edu # Subject: ASCII 0.94M (NH4)2SO4 Solution XANES File # 0.94M (NH4)2SO4 RT-XANES Feb96 X19A Si(111) # 11:10:45 14-FEB-96 # INPUT TO FMERGE: ROCFA 112 0. 0.10 # 0E+01 1. #--------------------------------------------------------------------- # energy xmu 0.2322100E+04 0.7918954E-03 0.2324100E+04 0.2571055E-02 0.2326100E+04 0.8331176E-03 0.2328100E+04 0.6975167E-03 0.2330100E+04 0.2243877E-02 0.2332100E+04 0.4619039E-03 0.2334100E+04 -.1026317E-02 0.2336100E+04 0.9704094E-03 0.2338100E+04 -.2885415E-03 0.2340100E+04 -.9301023E-04 0.2342100E+04 0.1959033E-03 0.2344100E+04 0.8630882E-03 0.2346100E+04 -.8354798E-03 0.2348100E+04 -.9015329E-03 0.2350100E+04 -.1450403E-02 0.2352100E+04 0.1254169E-03 0.2354100E+04 -.9976459E-03 0.2356100E+04 -.1166234E-02 0.2358100E+04 -.3576225E-03 0.2360100E+04 0.3224508E-03 0.2362100E+04 -.8437349E-03 0.2364100E+04 -.6788418E-03 0.2366100E+04 0.3329699E-03 0.2368100E+04 0.2504898E-02 0.2370100E+04 0.1627541E-02 0.2372100E+04 -.1441064E-02 0.2374100E+04 -.7450345E-03 0.2376100E+04 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�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/Sulfate/sulfate.prj������������������������������������������������0000644�0001750�0001750�00000413556�10167346625�021531� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.035 # This file created at 09:46:15 on 5 January, 2005 # using linux, perl 5.008005, Tk 800.024, and Ifeffit 1.2.6a $old_group = 'tllm'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_1','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','2481.2','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','-0.284675356968769','bkg_kw','1','bkg_nc0','7.51683600734457','bkg_nc1','-0.00654743917618841','bkg_nc2','1.59060533552562e-06','bkg_nclamp',5,'bkg_nor1','23.651','bkg_nor2','317.664','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','0.00012055226674472','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','9.458','bkg_spl2e','340.817','bkg_stan','None','bkg_step','1.0492','bkg_win','kaiser-bessel','bkg_z','S','deg_tol',0,'denominator','','detectors',[],'en_str','uybc.energy','fft_dk','1','fft_edge','K','fft_kmax','11.9','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','sulfate.001','line',-1,'mu_str','(uybc.xmu)','not_data',0,'numerator','(uybc.xmu)','old_group','uybc','original_label','sulfate.001','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'sa_angle_in','45','sa_angle_out','45','sa_formula','((NH4)2SO4)0.1(H2O)54.8','sa_thickness','10','titles',['From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:25 1996','fluo: 0.10M solution % data + comment','fluo: STEP = 0.9911, pre-edge line: mux = -.0002405 *E + 0.58585','FLUO: STEP = .2851, pre-edge line: mux = .0001140 *E + .35421','Date: Thu, 4 Apr 1996 11:22:44 -0800 (PST)','From: "STOOGS::ZHANG"@chevron.com','To: dani@krazy.phys.washington.edu','Subject: ASCII 0.1M (NH4)2SO4 Solution XANES File','0.1M (NH4)2SO4 scan2 RT-XANES Feb96 X19A Si(111)','11:10:44 14-FEB-96','INPUT TO FMERGE: WZVPV 107 0. 0.10','0E+01 1.'],'project_marked',''); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'nqaz'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_2','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','2481.2','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','0.0776465576763502','bkg_kw','1','bkg_nc0','-5.99742523921853','bkg_nc1','0.00434310301925963','bkg_nc2','-6.19084478881415e-07','bkg_nclamp',5,'bkg_nor1','23.651','bkg_nor2','317.664','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','-3.3939396952888e-05','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','9.459','bkg_spl2e','340.889','bkg_stan','None','bkg_step','0.9739','bkg_win','kaiser-bessel','bkg_z','S','deg_tol',0,'denominator','','detectors',[],'en_str','qzim.energy','fft_dk','1','fft_edge','K','fft_kmax','9.2','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','sulfate.002','line',0,'mu_str','(qzim.xmu)','not_data',0,'numerator','(qzim.xmu)','old_group','qzim','original_label','sulfate.002','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'sa_angle_in','45','sa_angle_out','45','sa_formula','((NH4)2SO4)0.47(H2O)54.8','sa_thickness','10','titles',['From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:44 1996','fluo: 0.47M solution % data + comment','fluo: STEP = 1.0398, pre-edge line: mux = -.0005432 *E + 1.31128','FLUO: STEP = .1203, pre-edge line: mux = .0000438 *E + -.03991','Date: Thu, 4 Apr 1996 11:23:18 -0800 (PST)','From: "STOOGS::ZHANG"@chevron.com','To: dani@krazy.phys.washington.edu','Subject: ASCII 0.47M (NH4)2SO4 Solution XANES File','0.5M (NH4)2SO4 RT-XANES Feb96 X19A Si(111)','11:10:44 14-FEB-96','INPUT TO FMERGE: F5KJE 109 0. 0.10','0E+01 1.','6QN5Q 110 0. 0.100E+01 1.'],'project_marked',''); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'gtew'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_3','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','2481.2','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','0.0102472033796217','bkg_kw','1','bkg_nc0','-6.33054789035966','bkg_nc1','0.0047774244090697','bkg_nc2','-7.40557120018813e-07','bkg_nclamp',5,'bkg_nor1','23.651','bkg_nor2','317.664','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','-4.46753452405447e-06','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','9.459','bkg_spl2e','340.889','bkg_stan','None','bkg_step','0.9649','bkg_win','kaiser-bessel','bkg_z','S','deg_tol',0,'denominator','','detectors',[],'en_str','wyrn.energy','fft_dk','1','fft_edge','K','fft_kmax','9.2','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','sulfate.003','line',1,'mu_str','(wyrn.xmu)','not_data',0,'numerator','(qzim.xmu)','old_group','wyrn','original_label','sulfate.003','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'sa_angle_in','45','sa_angle_out','45','sa_formula','((NH4)2SO4)0.94(H2O)54.8','sa_thickness','10','titles',['From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:53 1996','fluo: 0.94M solution % data + comment','fluo: STEP = 1.0203, pre-edge line: mux = -.0003065 *E + 0.74264','Date: Thu, 4 Apr 1996 11:23:47 -0800 (PST)','From: "STOOGS::ZHANG"@chevron.com','To: dani@krazy.phys.washington.edu','Subject: ASCII 0.94M (NH4)2SO4 Solution XANES File','0.94M (NH4)2SO4 RT-XANES Feb96 X19A Si(111)','11:10:45 14-FEB-96','INPUT TO FMERGE: ROCFA 112 0. 0.10','0E+01 1.'],'project_marked',''); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'ziux'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_10','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','2481.2','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','-0.0011829384871634','bkg_kw','1','bkg_nc0','4.01665920282677','bkg_nc1','-0.00191478750114861','bkg_nc2','2.83590103618532e-07','bkg_nclamp',5,'bkg_nor1','23.651','bkg_nor2','317.664','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','4.99529691408569e-07','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','9.458','bkg_spl2e','340.817','bkg_stan','None','bkg_step','1.0115','bkg_win','kaiser-bessel','bkg_z','S','deg_tol',0,'denominator','','detectors',[],'en_str','','fft_dk','1','fft_edge','K','fft_kmax','11.9','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',0,'is_qsp',0,'is_raw',0,'is_rec',0,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','SA sulfate.001','line',0,'mu_str','','not_data',0,'numerator','','original_label','SA sulfate.001 2','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['Self absorption correction of "sulfate.001" using method of Haskel\'s Fluo','+ S K edge, computed using the S Kalpha1 line','+ Formula=((NH4)2SO4)0.1(H2O)54.8, Incident/Outgoing angles: [45, 45] degrees','From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:25 1996','fluo: 0.10M solution % data + comment','fluo: STEP = 0.9911, pre-edge line: mux = -.0002405 *E + 0.58585','FLUO: STEP = .2851, pre-edge line: mux = .0001140 *E + .35421','Date: Thu, 4 Apr 1996 11:22:44 -0800 (PST)','From: "STOOGS::ZHANG"@chevron.com','To: dani@krazy.phys.washington.edu','Subject: ASCII 0.1M (NH4)2SO4 Solution XANES File','0.1M (NH4)2SO4 scan2 RT-XANES Feb96 X19A Si(111)','11:10:44 14-FEB-96','INPUT TO FMERGE: WZVPV 107 0. 0.10','0E+01 1.'],'project_marked','0'); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'onig'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_11','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','2481.2','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','0.00384144169967118','bkg_kw','1','bkg_nc0','3.96953982736727','bkg_nc1','-0.0018798361550047','bkg_nc2','2.77163911755182e-07','bkg_nclamp',5,'bkg_nor1','23.651','bkg_nor2','317.664','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','-1.62100198463887e-06','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','9.459','bkg_spl2e','340.889','bkg_stan','None','bkg_step','1.0118','bkg_win','kaiser-bessel','bkg_z','S','deg_tol',0,'denominator','','detectors',[],'en_str','','fft_dk','1','fft_edge','K','fft_kmax','9.2','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',0,'is_qsp',0,'is_raw',0,'is_rec',0,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','SA sulfate.002','line',0,'mu_str','','not_data',0,'numerator','','original_label','SA sulfate.002 2','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['Self absorption correction of "sulfate.002" using method of Haskel\'s Fluo','+ S K edge, computed using the S Kalpha1 line','+ Formula=((NH4)2SO4)0.47(H2O)54.8, Incident/Outgoing angles: [45, 45] degrees','From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:44 1996','fluo: 0.47M solution % data + comment','fluo: STEP = 1.0398, pre-edge line: mux = -.0005432 *E + 1.31128','FLUO: STEP = .1203, pre-edge line: mux = .0000438 *E + -.03991','Date: Thu, 4 Apr 1996 11:23:18 -0800 (PST)','From: "STOOGS::ZHANG"@chevron.com','To: dani@krazy.phys.washington.edu','Subject: ASCII 0.47M (NH4)2SO4 Solution XANES File','0.5M (NH4)2SO4 RT-XANES Feb96 X19A Si(111)','11:10:44 14-FEB-96','INPUT TO FMERGE: F5KJE 109 0. 0.10','0E+01 1.','6QN5Q 110 0. 0.100E+01 1.'],'project_marked','0'); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'mynt'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bindtag','line_12','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','2481.2','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','0.000182190335756147','bkg_kw','1','bkg_nc0','3.94811138944002','bkg_nc1','-0.00186441492882961','bkg_nc2','2.74452852785417e-07','bkg_nclamp',5,'bkg_nor1','23.651','bkg_nor2','317.664','bkg_pre1',-150,'bkg_pre2',-75,'bkg_rbkg','1.0','bkg_slope','-7.68605104474235e-08','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','9.459','bkg_spl2e','340.889','bkg_stan','None','bkg_step','1.0118','bkg_win','kaiser-bessel','bkg_z','S','deg_tol',0,'denominator','','detectors',[],'en_str','','fft_dk','1','fft_edge','K','fft_kmax','9.2','fft_kmin',2,'fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',0,'is_qsp',0,'is_raw',0,'is_rec',0,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','SA sulfate.003','line',0,'mu_str','','not_data',0,'numerator','','original_label','SA sulfate.003 2','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['Self absorption correction of "sulfate.003" using method of Haskel\'s Fluo','+ S K edge, computed using the S Kalpha1 line','+ Formula=((NH4)2SO4)0.94(H2O)54.8, Incident/Outgoing angles: [45, 45] degrees','From STOOGS::ZHANG@chevron.comThu Apr 4 14:54:53 1996','fluo: 0.94M solution % data + comment','fluo: STEP = 1.0203, pre-edge line: mux = -.0003065 *E + 0.74264','Date: Thu, 4 Apr 1996 11:23:47 -0800 (PST)','From: "STOOGS::ZHANG"@chevron.com','To: dani@krazy.phys.washington.edu','Subject: ASCII 0.94M (NH4)2SO4 Solution XANES File','0.94M (NH4)2SO4 RT-XANES Feb96 X19A Si(111)','11:10:45 14-FEB-96','INPUT TO FMERGE: ROCFA 112 0. 0.10','0E+01 1.'],'project_marked','0'); @x = 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[record] # create object and set arrays in ifeffit @journal = ('Ammonium sulfate in water at three different molarities, thanks to Dani Haskel and Zhang Ghong for the data. These are a test of the Fluo self-absorption algorithm. The three spectra should be the same after the correction is applied to each one.','','1 amu = 1.6605 x 10^-27 kg','1 mole = 6.0221 x 10^23 particles','1 water molecule is 18 amu = 2.988 x 10^-26 kg','1 mole of water is .01800 kg','1 liter of water = 1 kg water, so 1 liter is 55.5555 moles','','so the formula for a XX molar solution is ((NH4)2SO4)XX(H2O)55.6','','Adjusted for the density change upon adding the solute, there are about 54.8 moles of water in the solution'); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','key_x' => '0.8','markersize' => '2','c2' => 'green4','q_pha' => '0','key_dy' => '0.075','e_mu' => 'm','k_marked' => '1','qmin' => '0','markercolor' => 'orange2','k_win' => '0','e_pre' => 'p','key_y' => '0.9','q_marked' => 'qr','e_marked' => 'n','suppress_markers' => 0,'kmin' => '0','c6' => 'deeppink','linetypes' => '0','r_env' => '0','emin' => '-30','r_win' => '0','borderline' => 'solid','rmin' => '0','r_mag' => 'm','e_der' => '','r_im' => '0','c3' => 'darkviolet','pointfindercolor' => 'darkseagreen4','pointfinder' => '8','r_re' => '0','c9' => 'yellowgreen','q_win' => '0','e_norm' => '','marker' => '9','e_post' => 't','c7' => 'gold','e_mu0' => '','c0' => 'blue','c5' => 'brown','indicatorline' => 'solid','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','emax' => '100','bordercolor' => 'orange2','q_env' => '0','grid' => 'grey82','q_im' => '0','qmax' => '15','e_mderiv' => undef,'r_marked' => 'rm','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','fg' => 'black','indicatorcolor' => 'violetred','c1' => 'red','k_w' => '1','c8' => 'cyan3'); 1; # Local Variables: # truncate-lines: t # End: ��������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/tipb.305�����������������������������������������������������������0000644�0001750�0001750�00000043643�10103452650�017113� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# NSLS_DAC V0.9 Datafile V0 # "tipb.305" created on 4/25/96 at 4:57 AM on X-11A # Ring energy= 2.58 GeV # E0= 4966.00 # NUM_REGIONS= 3 # SRB= -200 -20 30 16k # SRSS= 20 0.3 0.07k # SPP= 1 1 1 # Settling time= 0.30 # Offsets= 51986.60 51485.80 4224.50 # Gains= 8.00 10.00 10.00 # PbTiO3 Ti k-edge polycrystal transmission 300K #--------------------------------------------------------------------------- # Energy I0 I Ir 4765.99 51437 32771 -12 4786.00 52786 36084 -18 4806.00 53901 39503 -18 4826.00 54862 43048 -14 4845.99 55801 47026 -18 4865.99 57245 51504 -12 4886.00 57548 55492 -20 4905.99 59160 60892 -12 4926.00 60370 66272 -10 4945.99 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95168 642500 -22 5743.59 95122 652663 -12 5751.24 95377 664326 -16 5758.91 95593 677014 -18 5766.62 95739 688740 -10 5774.37 95842 700039 -16 5782.16 96007 712885 -14 5789.99 95964 724164 -18 5797.84 96298 738244 -22 5805.75 96540 751752 -16 5813.68 96663 765215 -12 5821.66 96903 779277 -10 5829.67 97078 793150 -18 5837.73 97252 807490 -22 5845.81 97452 821760 -16 5853.93 97672 836884 -14 5862.09 97978 852986 -14 5870.29 98148 868126 -24 5878.52 97942 880239 -22 5886.81 98414 898093 -14 5895.11 98839 916340 -18 5903.47 99076 933385 -18 5911.85 99324 950300 -20 5920.28 99646 968768 -16 5928.73 99919 986136 -22 5937.23 100102 1004488 -24 5945.77 100460 1023929 -16 ���������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/magnetite_w_ref.dat������������������������������������������������0000644�0001750�0001750�00000117310�10103452650�021546� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������MRCAT_XAFS V0.3 Datafile "femag.001" created at APS Sector 10-ID on Sat Jun 9 09:54:35 2001 Ring energy= 7.00 GeV E0= 7100.00 NUM_REGIONS= 1 SRB= 6900 SRSS= 1 SPP= 0.4 Settling time= 0 ***** DATA : LN( I0/IT ) REFERENCE : LN( IT/IRef ) ***** Offsets= 0.00 11495.56 11977.89 306.44 11092.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Gains= 8.00 6.00 7.00 9.00 7.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Fe K-edge Fe3O4 thin film ------------------------------------------------------------------------------------------------ energy joerger_timer Io It If Iref 6901.4356 15173030 30965 78090 212.5 174122.5 6902.1809 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7005.4504 12890022 29520 79120 235 155910 7006.6559 12890472 29720 79712.5 232.5 156175 7007.8619 12890108 29695 79687.5 235 156057.5 7009.0475 12890238 29920 80342.5 240 156580 7010.2335 12889988 29980 80550 237.5 156807.5 7011.4407 12890425 29955 80540 240 156715 7012.6692 15468390 36110 97155 285 188415 7013.8982 12889978 30050 80915 242.5 156920 7015.0859 12890632 29982.5 80797.5 240 156677.5 7016.2532 12889835 30097.5 81152.5 245 156850 7017.4834 12890420 29625 79952.5 240 153787.5 7018.6933 12889880 30125 81347.5 245 156922.5 7019.9453 12890505 30357.5 82037.5 247.5 157630 7021.1143 15469460 36307.5 98192.5 295 188915 7022.3046 12888572 30262.5 81912.5 250 157657.5 7023.4535 10312290 24205 65555 202.5 126187.5 7024.5819 12890600 30395 82355 250 158100 7025.7316 12889818 30425 82495 255 157927.5 7026.8607 12890460 30200 81940 252.5 157165 7028.0112 12889938 30385 82507.5 252.5 158150 7029.1411 12890650 30525 82935 252.5 158307.5 7030.2924 12889740 30540 83032.5 260 158642.5 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51622.5 7324.0017 12890588 32150 88330 33730 51945 7325.2786 12889765 32150 88385 33845 52005 7326.6472 12890578 32112.5 88350 33777.5 51995 7327.9479 12889768 32012.5 88135 33730 51750 7329.2948 15468100 38547.5 106242.5 40542.5 62410 7330.5964 12890530 32177.5 88765 33870 52062.5 7331.9214 12890045 32385 89420 33992.5 52130 7333.224 12890398 32150 88862.5 33695 51915 7334.5271 12889950 31992.5 88505 33520 51722.5 7335.8993 12890378 32080 88827.5 33540 51602.5 7337.2034 12889978 32367.5 89710 33807.5 51867.5 7338.5309 15468735 38932.5 108027.5 40565 61895 7339.8131 12889960 32355 89870 33670 51415 7341.1644 12889950 32112.5 89292.5 33347.5 50977.5 7342.4705 12890510 31940 88907.5 33105 50650 7343.8228 12889955 32322.5 90057.5 33417.5 50732.5 7345.1528 12890428 32665 91092.5 33742.5 50770 7346.5062 12890072 32705 91292.5 33742.5 50562.5 7347.7913 15468288 39155 109400 40360 60290 7349.0998 12891460 32612.5 91207.5 33585 50110 7350.4317 12889022 32330 90472.5 33305 49802.5 7351.7642 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33722.5 50462.5 7409.2812 12889970 32945 95022.5 34492.5 51397.5 7410.6592 12890432 32777.5 94612.5 34310 51260 7412.0378 12889958 32535 93992.5 33995 51142.5 7413.3702 12890268 32712.5 94562.5 34177.5 51235 7414.6797 12890168 32335 93560 33802.5 50875 7416.0364 15468255 38537.5 111597.5 40267.5 61077.5 7417.3937 12890550 31920 92510 33340 50845 7418.7515 12889858 31707.5 91955 33072.5 50812.5 7420.1098 12890572 31527.5 91495 32935 50630 7421.4921 12889890 31852.5 92507.5 33285 51045 7422.828 12890675 32732.5 95125 34137.5 51775 7424.1409 12889688 32890 95655 34302.5 51990 7425.5013 15468150 40270 117212.5 42012.5 62990 7426.9091 12890452 33450 97450 34837.5 52477.5 7428.294 12889880 32697.5 95330 34080 51822.5 7429.6089 12890342 32037.5 93462.5 33490 51325 7430.9714 12890295 32082.5 93667.5 33395 51392.5 7432.3108 12890368 32057.5 93670 33447.5 51350 7433.6508 12889762 32535 95112.5 33962.5 51695 7435.0383 15468165 38972.5 114037.5 40620 61930 7436.4263 12890550 32282.5 94517.5 33732.5 51435 7437.8149 12890128 32972.5 96587.5 34422.5 51847.5 7439.1098 12890280 33017.5 96790 34515 51832.5 7440.4759 12890108 32287.5 94692.5 33805 51175 7441.8424 12890445 32350 94930 33885 51195 7443.2095 12890895 32130 94340 33697.5 50952.5 7444.6243 12889370 32007.5 94042.5 33585 50800 7445.9453 15468372 38660 113652.5 40632.5 60802.5 7447.3139 12890050 32825 96540 34582.5 51280 7448.6359 12890385 33452.5 98450 35267.5 52082.5 7450.0056 12890120 33417.5 98405 35182.5 52037.5 7451.4467 12890805 32827.5 96737.5 34602.5 51457.5 7452.7702 12889518 32470 95747.5 34265 51177.5 7454.1415 12890465 32115 94757.5 33895 50820 7455.4659 15468040 39115 115510 41275 61592.5 7456.8382 12890132 32835 97037.5 34612.5 51572.5 7458.2111 12890210 31945 94477.5 33627.5 50457.5 7459.6081 12890040 31927.5 94502.5 33665 50830 7460.982 12890315 32050 94942.5 33785 51027.5 7462.3327 12891070 32010 94902.5 33685 51077.5 7463.6839 15468922 39375 116817.5 41370 62320 7465.0593 12889012 32862.5 97580 34525 52120 7466.459 12890405 32795 97455 34427.5 52180 7467.8593 12890108 32232.5 95867.5 33855 51750 7469.1888 12889682 32195 95807.5 33802.5 51872.5 7470.5188 12890760 32497.5 96785 34130 52417.5 7471.9444 12889782 32172.5 95877.5 33820 52002.5 7473.2993 12890572 32625 97270 34312.5 52542.5 7474.7259 15468620 38932.5 116177.5 40907.5 62995 7476.0818 12889282 32657.5 97517.5 34332.5 52655 7477.4382 12891532 32670 97620 34370 52770 7478.7951 12889005 32620 97527.5 34312.5 52790 7480.2001 12891470 32565 97430 34265 52835 7481.5819 12888792 31765 95105 33435 52252.5 7482.9642 12890905 31230 93570 32917.5 51835 7484.3232 15467740 37785 113282.5 39792.5 62540 7485.6588 12890675 31570 94727.5 33230 52220 7487.0665 12889668 31527.5 94667.5 33192.5 52347.5 7488.4987 12890690 31567.5 94852.5 33252.5 52362.5 7489.8598 12889842 31650 95170 33375 52477.5 7491.1974 12890848 31617.5 95125 33290 52552.5 7492.5595 12889480 31352.5 94405 33047.5 52170 7493.9699 15478352 37590 113245 39662.5 62780 7495.3809 12880115 31515 95012.5 33272.5 52397.5 7496.7446 12890535 31897.5 96225 33677.5 52837.5 7498.1087 12889820 31765 95900 33562.5 52765 7499.4974 12890900 31182.5 94207.5 32935 52120 7500.8866 12889535 30860 93282.5 32612.5 51807.5 7502.3242 12890698 30277.5 91582.5 32047.5 51220 7503.6905 12889792 30000 90792.5 31740 51025 7505.0813 15468022 36635 110955 38810 61752.5 7506.4246 12890465 31222.5 94630 33067.5 52087.5 7507.8404 12889925 31680 96075 33535 52525 7509.2328 12890335 31552.5 95757.5 33387.5 52465 7510.6257 12890195 31817.5 96617.5 33680 52530 7511.9951 12890292 32292.5 98130 34192.5 53045 7513.3651 12890265 32262.5 98107.5 34107.5 53032.5 7514.7596 15468038 38670 117680 40957.5 63492.5 7516.1546 12890618 31610 96272.5 33467.5 52312.5 7517.5502 12889840 31017.5 94510 32902.5 51747.5 7518.9223 12890535 31525 96120 33425 52350 7520.3189 12889862 31365 95692.5 33250 52085 7521.7161 12890630 30922.5 94407.5 32812.5 51610 7523.1379 12889722 30612.5 93525 32517.5 51262.5 7524.5362 15468185 36810 112537.5 39127.5 61555 7525.9109 12890405 30842.5 94350 32747.5 51417.5 7527.2861 12889945 30752.5 94157.5 32655 51302.5 7528.6618 12890410 30862.5 94560 32752.5 51425 7530.1105 12890070 30410 93227.5 32312.5 51012.5 7531.5115 12890520 30712.5 94210 32645 51260 7532.9372 12889900 30597.5 93922.5 32535 51180 7534.2667 15468160 36790 113020 39065 61385 7535.6692 12890630 30700 94375 32662.5 51205 7537.1207 12889820 30607.5 94160 32550 51130 7538.5002 12890355 30140 92780 32087.5 50640 7539.9044 12890055 30270 93237.5 32202.5 50792.5 7541.2365 12890350 30675 94550 32670 51237.5 7542.5933 12890025 30520 94155 32445 51055 7543.8536 12890468 29820 92055 31717.5 50372.5 7545.1871 10312340 24195 74727.5 25742.5 40787.5 7546.4969 12890392 30417.5 94015 32340 51012.5 7547.8314 12889738 30460 94207.5 32380 51125 7549.1663 12890628 30777.5 95252.5 32685 51297.5 7550.5018 12889915 30580 94707.5 32512.5 51160 7551.8135 12890432 30297.5 93905 32167.5 50765 7553.1499 12890080 30142.5 93492.5 31980 50660 7554.4625 10312108 23640 73365 25150 40072.5 7555.7756 12890152 29890 92797.5 31807.5 50345 7557.1135 12890490 30272.5 94060 32177.5 50697.5 7558.4276 12889698 29590 92005 31450 49950 7559.7908 12890588 29807.5 92727.5 31760 50212.5 7561.1058 12889975 30485 94900 32435 50927.5 7562.4456 12890695 30787.5 95905 32767.5 51170 7563.8347 12890122 30987.5 96592.5 33025 51470 7565.2487 12890175 30722.5 95825 32702.5 51207.5 7566.6877 12890002 30617.5 95562.5 32642.5 51210 7568.1028 12890278 30482.5 95195 32492.5 51037.5 7569.5184 12889915 30450 95170 32467.5 51040 7570.9102 15468045 36147.5 113067.5 38565 61000 7572.3026 12890368 29597.5 92632.5 31625 50277.5 7573.7198 12890040 29327.5 91842.5 31335 50195 7575.1621 12890590 30210 94670 32272.5 51077.5 7576.5805 12889755 30090 94372.5 32155 51092.5 7577.975 12890502 30347.5 95225 32422.5 51215 7579.37 15469635 37097.5 116477.5 39665 62280 7580.7901 12888590 31212.5 98075 33347.5 52195 7582.2106 12891170 31017.5 97527.5 33185 52005 7583.5828 12889188 30870 97142.5 33032.5 51932.5 7584.9554 12890502 30325 95475 32460 51485 7586.3776 12890058 30690 96682.5 32885 51837.5 7587.7758 12890365 30652.5 96627.5 32832.5 51722.5 7589.1991 12889928 30845 97295 33077.5 51782.5 7590.5739 12890405 30312.5 95682.5 32502.5 50170 7592.0228 12890052 27832.5 87945 29740 45555 7593.4724 12890372 29677.5 93755 31970 51067.5 7594.8979 15468402 35637.5 112702.5 38265 61185 7596.2993 12891350 29665 93870 31872.5 50752.5 7597.7014 12889468 29242.5 92587.5 31452.5 50487.5 7599.1039 12890128 29650 93925 31905 50877.5 7600.5562 12889815 29567.5 93737.5 31812.5 50802.5 7602.0091 12890118 29802.5 94535 32082.5 51037.5 7603.4134 12890425 29472.5 93560 31757.5 50660 7604.8181 15468605 36300 115297.5 39135 61687.5 7606.248 12889390 30127.5 95767.5 32500 51270 7607.6785 12891110 30147.5 95885 32477.5 51327.5 7609.1342 12889445 29942.5 95307.5 32255 51020 7610.5659 12891390 29697.5 94577.5 32035 50947.5 7611.998 12889032 29492.5 93990 31790 50667.5 7613.3814 12891570 29152.5 92960 31442.5 50337.5 7614.7899 15467240 34435 109880 37175 59755 7616.2485 12890255 29280 93477.5 31650 50280 7617.7076 12890068 29747.5 95037.5 32125 50815 7619.1673 12890442 29382.5 93950 31677.5 50350 7620.5286 12889978 29122.5 93182.5 31422.5 50087.5 7621.9646 12890378 29305 93827.5 31632.5 50152.5 7623.3765 12890108 29527.5 94595 31867.5 50432.5 7624.8632 12890565 29785 95482.5 32147.5 50682.5 7626.301 15467372 35485 113852.5 38325 60452.5 7627.7145 12890488 29380 94330 31707.5 50252.5 7629.1286 12889920 29560 94970 31915 50352.5 7630.5432 12890745 29527.5 94937.5 31892.5 50412.5 7632.008 12889620 29747.5 95697.5 32122.5 50542.5 7633.4485 12890785 30035 96687.5 32447.5 50897.5 7634.8896 12889618 30482.5 98195 32945 51260 7636.3064 15468400 36872.5 118870 39812.5 61915 7637.7487 12890395 30410 98107.5 32840 51255 7639.1666 12890038 30797.5 99415 33317.5 51617.5 7640.6348 12890258 31027.5 100227.5 33495 51862.5 7642.0788 12890122 29937.5 96792.5 32327.5 50867.5 7643.5233 12890325 29362.5 94975 31727.5 50465 7644.9185 12890052 29482.5 95427.5 31885 50437.5 7646.3641 15468480 36127.5 117032.5 39092.5 61285 7647.8102 12890795 29910 96952.5 32327.5 50817.5 7649.2819 12889835 29397.5 95360 31807.5 50402.5 7650.7542 12890122 28962.5 94002.5 31390 50047.5 7652.1522 12889972 28762.5 93425 31115 49822.5 7653.5756 12890330 29160 94760 31627.5 50290 7655.0496 12890038 28932.5 94105 31362.5 50045 7656.4992 15468098 35352.5 115047.5 38377.5 60597.5 7657.9743 12890370 29962.5 97572.5 32505 50925 7659.375 12890052 30062.5 97962.5 32600 50960 7660.8013 12890262 30492.5 99432.5 33087.5 51345 7662.2531 12890045 30477.5 99437.5 33080 51400 7663.7306 12890472 30627.5 99980 33230 51490 7665.1835 12890108 30222.5 98730 32807.5 51192.5 7666.612 12890255 30452.5 99527.5 33077.5 51422.5 7668.016 15468575 36555 119572.5 39730 61672.5 7669.4957 12889892 30350 99342.5 33012.5 51260 7670.9761 12890725 30350 99392.5 33015 51232.5 7672.457 12889752 30240 99097.5 32907.5 51205 7673.8632 12890472 30160 98887.5 32837.5 51100 7675.2699 12889920 29600 97117.5 32235 50737.5 7676.7777 12890372 29407.5 96532.5 32050 50470 7678.2107 15467950 35947.5 118102.5 39195 61207.5 7679.7197 12890112 29927.5 98377.5 32640 51052.5 7681.1286 12890502 29965 98562.5 32655 50985 7682.5632 12889850 29117.5 95837.5 31787.5 49972.5 7684.0236 12890460 28942.5 95312.5 31622.5 50327.5 7685.5098 12889982 29107.5 95907.5 31845 50535 7686.9713 12890460 29135 96057.5 31845 50472.5 7688.4335 15468202 34575 114080 37825 60400 7689.8457 12891100 29632.5 97835 32415 51057.5 7691.2837 12889345 28822.5 95230 31500 50310 7692.7728 12889852 28450 94035 31170 50080 7694.2625 12890522 28570 94497.5 31282.5 50015 7695.7022 12890165 28147.5 93150 30830 49765 7697.1172 12890460 28942.5 95850 31715 50690 7698.5834 15468222 35365 117205 38760 61700 7700.1006 12889972 29255 97017.5 32105 51290 7701.5932 12890222 29792.5 98852.5 32670 51737.5 7703.0105 12890722 29885 99222.5 32745 51912.5 7704.4283 12889775 29412.5 97720 32275 51492.5 7705.948 12890045 28842.5 95885 31565 50952.5 7707.4176 12890422 27705 92165 30417.5 49725 7708.9131 15468045 33110 110222.5 36387.5 58905 7710.3332 12890100 28820 96025 31632.5 51287.5 7711.7792 12890308 29000 96680 31835 51410 7713.2511 12890020 29215 97472.5 32087.5 51762.5 7714.749 12890408 29125 97222.5 31957.5 51595 7716.1966 12890332 29452.5 98372.5 32372.5 51990 7717.6703 12890185 29280 97855 32167.5 52012.5 7719.1191 12890022 28762.5 96190 31615 51760 7720.5939 15468272 34527.5 115557.5 37980 62052.5 7722.0693 12890412 28887.5 96735 31765 51882.5 7723.5708 12889905 28110 94225 30855 50827.5 7724.9964 12890632 27990 93857.5 30790 51062.5 7726.4736 12889842 28007.5 93980 30807.5 51415 7727.9768 12890405 27557.5 92527.5 30342.5 50980 7729.4806 12890015 28142.5 94555 30980 51652.5 7730.934 15469282 33987.5 114267.5 37450 62215 7732.3625 12889300 28992.5 97552.5 31912.5 52435 7733.8425 12891338 29272.5 98555 32212.5 52715 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0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#GaAs-6K #363 #-------------------------- # E mu 1.162679e+01 1.092291e+00 1.162091e+01 1.094805e+00 1.161504e+01 1.097666e+00 1.160917e+01 1.099533e+00 1.160331e+01 1.103689e+00 1.159746e+01 1.104972e+00 1.159161e+01 1.106981e+00 1.158577e+01 1.107767e+00 1.157994e+01 1.109478e+00 1.157411e+01 1.112638e+00 1.156828e+01 1.115207e+00 1.156247e+01 1.117180e+00 1.155666e+01 1.119313e+00 1.155085e+01 1.120659e+00 1.154505e+01 1.122348e+00 1.153926e+01 1.125193e+00 1.153347e+01 1.126062e+00 1.152769e+01 1.127657e+00 1.152191e+01 1.129907e+00 1.151614e+01 1.132216e+00 1.151038e+01 1.134776e+00 1.150462e+01 1.137562e+00 1.149887e+01 1.140624e+00 1.149312e+01 1.142619e+00 1.148738e+01 1.143558e+00 1.148164e+01 1.144009e+00 1.147592e+01 1.145493e+00 1.147019e+01 1.147167e+00 1.146447e+01 1.149166e+00 1.145876e+01 1.150733e+00 1.145306e+01 1.154369e+00 1.144736e+01 1.157975e+00 1.144166e+01 1.160482e+00 1.143597e+01 1.163244e+00 1.143029e+01 1.165921e+00 1.142461e+01 1.167708e+00 1.141894e+01 1.170229e+00 1.141327e+01 1.175910e+00 1.140761e+01 1.177159e+00 1.140196e+01 1.178191e+00 1.139631e+01 1.180093e+00 1.139067e+01 1.183309e+00 1.138503e+01 1.186058e+00 1.137940e+01 1.188415e+00 1.137377e+01 1.190718e+00 1.136815e+01 1.192130e+00 1.136254e+01 1.193542e+00 1.135693e+01 1.193602e+00 1.135132e+01 1.197578e+00 1.134573e+01 1.196639e+00 1.134013e+01 1.197863e+00 1.133455e+01 1.200520e+00 1.132897e+01 1.203280e+00 1.132339e+01 1.204678e+00 1.131782e+01 1.205343e+00 1.131226e+01 1.208166e+00 1.130670e+01 1.210218e+00 1.130114e+01 1.211841e+00 1.129560e+01 1.211315e+00 1.129005e+01 1.216038e+00 1.128452e+01 1.220762e+00 1.127899e+01 1.222227e+00 1.127346e+01 1.226133e+00 1.126794e+01 1.229049e+00 1.126243e+01 1.231633e+00 1.125692e+01 1.234576e+00 1.125141e+01 1.236867e+00 1.124591e+01 1.238785e+00 1.124042e+01 1.241276e+00 1.123493e+01 1.242918e+00 1.122945e+01 1.245784e+00 1.122398e+01 1.249550e+00 1.121850e+01 1.251619e+00 1.121304e+01 1.254869e+00 1.120758e+01 1.258777e+00 1.120212e+01 1.260850e+00 1.119667e+01 1.262702e+00 1.119123e+01 1.263849e+00 1.118579e+01 1.265496e+00 1.118036e+01 1.267050e+00 1.117493e+01 1.268904e+00 1.116951e+01 1.270228e+00 1.116409e+01 1.271581e+00 1.115868e+01 1.271166e+00 1.115327e+01 1.270518e+00 1.114787e+01 1.269523e+00 1.114247e+01 1.269718e+00 1.113708e+01 1.274815e+00 1.113170e+01 1.278943e+00 1.112632e+01 1.281009e+00 1.112094e+01 1.287511e+00 1.111557e+01 1.294970e+00 1.111021e+01 1.301877e+00 1.110485e+01 1.305781e+00 1.109950e+01 1.306900e+00 1.109415e+01 1.307941e+00 1.108880e+01 1.307499e+00 1.108347e+01 1.309909e+00 1.107813e+01 1.313845e+00 1.107280e+01 1.318271e+00 1.106748e+01 1.320775e+00 1.106217e+01 1.320596e+00 1.105685e+01 1.318790e+00 1.105155e+01 1.320984e+00 1.104624e+01 1.325828e+00 1.104095e+01 1.328280e+00 1.103566e+01 1.331541e+00 1.103037e+01 1.335955e+00 1.102509e+01 1.340120e+00 1.101981e+01 1.345787e+00 1.101454e+01 1.346745e+00 1.100928e+01 1.344800e+00 1.100402e+01 1.339114e+00 1.099876e+01 1.333900e+00 1.099351e+01 1.326771e+00 1.098827e+01 1.329153e+00 1.098303e+01 1.338770e+00 1.097779e+01 1.351353e+00 1.097256e+01 1.357146e+00 1.096838e+01 1.357391e+00 1.096420e+01 1.357979e+00 1.096003e+01 1.362417e+00 1.095586e+01 1.370057e+00 1.095169e+01 1.378515e+00 1.094753e+01 1.384068e+00 1.094337e+01 1.385024e+00 1.093921e+01 1.386876e+00 1.093505e+01 1.387624e+00 1.093090e+01 1.391362e+00 1.092675e+01 1.394859e+00 1.092261e+01 1.395079e+00 1.091847e+01 1.392746e+00 1.091433e+01 1.390854e+00 1.091019e+01 1.390967e+00 1.090606e+01 1.392009e+00 1.090193e+01 1.395063e+00 1.089781e+01 1.397819e+00 1.089368e+01 1.397717e+00 1.088956e+01 1.389909e+00 1.088545e+01 1.384163e+00 1.088133e+01 1.393617e+00 1.087722e+01 1.405812e+00 1.087312e+01 1.412498e+00 1.086901e+01 1.413679e+00 1.086491e+01 1.407610e+00 1.086082e+01 1.402442e+00 1.085672e+01 1.395785e+00 1.085263e+01 1.399775e+00 1.084854e+01 1.408147e+00 1.084446e+01 1.415262e+00 1.084038e+01 1.421705e+00 1.083630e+01 1.425502e+00 1.083222e+01 1.427508e+00 1.082815e+01 1.429137e+00 1.082408e+01 1.432767e+00 1.082001e+01 1.439674e+00 1.081595e+01 1.447615e+00 1.081189e+01 1.453205e+00 1.080783e+01 1.453109e+00 1.080378e+01 1.457286e+00 1.079973e+01 1.465893e+00 1.079568e+01 1.469686e+00 1.079164e+01 1.466323e+00 1.078760e+01 1.465420e+00 1.078356e+01 1.461955e+00 1.077952e+01 1.465696e+00 1.077549e+01 1.478954e+00 1.077146e+01 1.483372e+00 1.076744e+01 1.471528e+00 1.076341e+01 1.446410e+00 1.075939e+01 1.424252e+00 1.075538e+01 1.417265e+00 1.075136e+01 1.431092e+00 1.074735e+01 1.449899e+00 1.074334e+01 1.458155e+00 1.073934e+01 1.457568e+00 1.073534e+01 1.464034e+00 1.073134e+01 1.482544e+00 1.072734e+01 1.501407e+00 1.072335e+01 1.510990e+00 1.071936e+01 1.510499e+00 1.071537e+01 1.501883e+00 1.071139e+01 1.497122e+00 1.070741e+01 1.498150e+00 1.070343e+01 1.504892e+00 1.069946e+01 1.508993e+00 1.069549e+01 1.504341e+00 1.069152e+01 1.501999e+00 1.068755e+01 1.514052e+00 1.068359e+01 1.526299e+00 1.067963e+01 1.539018e+00 1.067568e+01 1.538367e+00 1.067172e+01 1.546543e+00 1.066777e+01 1.553998e+00 1.066382e+01 1.543679e+00 1.065988e+01 1.525911e+00 1.065594e+01 1.510644e+00 1.065200e+01 1.488858e+00 1.064806e+01 1.464349e+00 1.064413e+01 1.458362e+00 1.064020e+01 1.469224e+00 1.063627e+01 1.492863e+00 1.063235e+01 1.519784e+00 1.062843e+01 1.540649e+00 1.062451e+01 1.560523e+00 1.062060e+01 1.574481e+00 1.061668e+01 1.570054e+00 1.061277e+01 1.565798e+00 1.060887e+01 1.584291e+00 1.060497e+01 1.605644e+00 1.060106e+01 1.602247e+00 1.059717e+01 1.575219e+00 1.059327e+01 1.560777e+00 1.058938e+01 1.560611e+00 1.058549e+01 1.561179e+00 1.058161e+01 1.564959e+00 1.057772e+01 1.584617e+00 1.057384e+01 1.598126e+00 1.056997e+01 1.584569e+00 1.056609e+01 1.556902e+00 1.056222e+01 1.526979e+00 1.055835e+01 1.530475e+00 1.055449e+01 1.542754e+00 1.055062e+01 1.545806e+00 1.054676e+01 1.546300e+00 1.054291e+01 1.556529e+00 1.053905e+01 1.576095e+00 1.053520e+01 1.594126e+00 1.053135e+01 1.619617e+00 1.052751e+01 1.633111e+00 1.052367e+01 1.645624e+00 1.051983e+01 1.651812e+00 1.051599e+01 1.647008e+00 1.051216e+01 1.647727e+00 1.050832e+01 1.634509e+00 1.050450e+01 1.606943e+00 1.050067e+01 1.580833e+00 1.049685e+01 1.559462e+00 1.049303e+01 1.555563e+00 1.048921e+01 1.557352e+00 1.048540e+01 1.570469e+00 1.048158e+01 1.615294e+00 1.047778e+01 1.643730e+00 1.047397e+01 1.618163e+00 1.047207e+01 1.604037e+00 1.047017e+01 1.596178e+00 1.046827e+01 1.597290e+00 1.046637e+01 1.607444e+00 1.046447e+01 1.622601e+00 1.046257e+01 1.633783e+00 1.046067e+01 1.639488e+00 1.045878e+01 1.642875e+00 1.045688e+01 1.647032e+00 1.045498e+01 1.651859e+00 1.045309e+01 1.657433e+00 1.045120e+01 1.664703e+00 1.044930e+01 1.671292e+00 1.044741e+01 1.671111e+00 1.044552e+01 1.660411e+00 1.044363e+01 1.640661e+00 1.044174e+01 1.617939e+00 1.043985e+01 1.600554e+00 1.043796e+01 1.593912e+00 1.043607e+01 1.598809e+00 1.043418e+01 1.610932e+00 1.043229e+01 1.623343e+00 1.043041e+01 1.636051e+00 1.042852e+01 1.652616e+00 1.042664e+01 1.669474e+00 1.042475e+01 1.668637e+00 1.042287e+01 1.651547e+00 1.042098e+01 1.638196e+00 1.041910e+01 1.632956e+00 1.041722e+01 1.631930e+00 1.041534e+01 1.629415e+00 1.041346e+01 1.624491e+00 1.041158e+01 1.619485e+00 1.040970e+01 1.614676e+00 1.040782e+01 1.606909e+00 1.040595e+01 1.593005e+00 1.040407e+01 1.586628e+00 1.040219e+01 1.599426e+00 1.040032e+01 1.612311e+00 1.039844e+01 1.610514e+00 1.039657e+01 1.602031e+00 1.039470e+01 1.587954e+00 1.039282e+01 1.583349e+00 1.039095e+01 1.584034e+00 1.038908e+01 1.595728e+00 1.038721e+01 1.709182e+00 1.038534e+01 1.899165e+00 1.038347e+01 1.891126e+00 1.038160e+01 1.850398e+00 1.037973e+01 1.914921e+00 1.037787e+01 2.110972e+00 1.037600e+01 2.113538e+00 1.037413e+01 1.405909e+00 1.037227e+01 7.570927e-01 1.037041e+01 5.451639e-01 1.036854e+01 4.775383e-01 1.036668e+01 4.462338e-01 1.036482e+01 4.291643e-01 1.036295e+01 4.181242e-01 1.036109e+01 4.108901e-01 1.035923e+01 4.057918e-01 1.035737e+01 4.022800e-01 1.035551e+01 3.996651e-01 1.035366e+01 3.976485e-01 1.035180e+01 3.961999e-01 1.034994e+01 3.950900e-01 1.034809e+01 3.940787e-01 1.034623e+01 3.933929e-01 1.034438e+01 3.929106e-01 1.034252e+01 3.926076e-01 1.034067e+01 3.924045e-01 1.033881e+01 3.922960e-01 1.033696e+01 3.923268e-01 1.033511e+01 3.923335e-01 1.033326e+01 3.924153e-01 1.033141e+01 3.925825e-01 1.032956e+01 3.926606e-01 1.032771e+01 3.927477e-01 1.032586e+01 3.929900e-01 1.032402e+01 3.933004e-01 1.031663e+01 3.947377e-01 1.030926e+01 3.964354e-01 1.030190e+01 3.978806e-01 1.029455e+01 3.994884e-01 1.028721e+01 4.010445e-01 1.027988e+01 4.032563e-01 1.027256e+01 4.050259e-01 1.026525e+01 4.072448e-01 1.025795e+01 4.093092e-01 1.025067e+01 4.110208e-01 1.024339e+01 4.132557e-01 1.023613e+01 4.151786e-01 1.022887e+01 4.175839e-01 1.022162e+01 4.195596e-01 1.021439e+01 4.217446e-01 1.020717e+01 4.239303e-01 1.019995e+01 4.259643e-01 1.019275e+01 4.281892e-01 1.018556e+01 4.300917e-01 1.017837e+01 4.321097e-01 1.017120e+01 4.343432e-01 1.016404e+01 4.365623e-01 1.015689e+01 4.389698e-01 1.014975e+01 4.411247e-01 1.014262e+01 4.432704e-01 1.013549e+01 4.454180e-01 1.012838e+01 4.475753e-01 1.012128e+01 4.497696e-01 1.011419e+01 4.520779e-01 1.010711e+01 4.542389e-01 1.010004e+01 4.564527e-01 1.009298e+01 4.588306e-01 1.008593e+01 4.609618e-01 1.007889e+01 4.632910e-01 1.007186e+01 4.654988e-01 1.006484e+01 4.676870e-01 1.005783e+01 4.697429e-01 1.005083e+01 4.721647e-01 1.004384e+01 4.747286e-01 �������������horae-071~svn536/examples/athena/cu010k.dat���������������������������������������������������������0000644�0001750�0001750�00000047562�10103452650�017425� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Cu foil at 10K # cu10k.dat : this file is part of the uwxafs 3.0 distribution # data taken at NSLS beamline X-11A Sept 1992 # by M Newville, B Ravel, and Y Zhang # foil of 99.999% Cu rolled and annealled to ~12 microns # sample prepared by M Newville # From X-11A : # 2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. # FOCUS=F TRANSLT=F E0= 8980.0 NREG= 3 NPTS= 611 NSCLRS= 3 EF= .0 # SRB= -193.7 -43.5 30.0 2381.3 # DEL= 10.020 .483 .050K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I If # GAINS 8 7 10 # OFFSETS 51284 50016 48319 #--------------------------------------------------------------------- # energy xmu .8786204E+04 .1013661E+01 .8796258E+04 .9949864E+00 .8806253E+04 .9900679E+00 .8816270E+04 .9850345E+00 .8826270E+04 .9801005E+00 .8836292E+04 .9751812E+00 .8846337E+04 .9703809E+00 .8856322E+04 .9656931E+00 .8866372E+04 .9609839E+00 .8876361E+04 .9562312E+00 .8886416E+04 .9515597E+00 .8896409E+04 .9472797E+00 .8906425E+04 .9427789E+00 .8916464E+04 .9387816E+00 .8926483E+04 .9347627E+00 .8936483E+04 .9319326E+00 .8936998E+04 .9318979E+00 .8937471E+04 .9319605E+00 .8937944E+04 .9317057E+00 .8938417E+04 .9314675E+00 .8938976E+04 .9315093E+00 .8939406E+04 .9315045E+00 .8939878E+04 .9313901E+00 .8940352E+04 .9313291E+00 .8940824E+04 .9312409E+00 .8941384E+04 .9311222E+00 .8941814E+04 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.1129624E+05 .1376596E+01 .1130560E+05 .1371654E+01 .1131505E+05 .1367242E+01 .1132452E+05 .1362544E+01 .1133393E+05 .1358360E+01 .1134343E+05 .1353479E+01 .1135294E+05 .1349326E+01 .1136247E+05 .1344309E+01 ����������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/x10c.xfs�����������������������������������������������������������0000644�0001750�0001750�00000151445�10103452650�017221� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������EXAFS 25-SEP-2002 16:23:41.15 ����FIXEDSCAN NI0902 NIPAS N/A 1.5%Ni/Al2O3 150 mg scans after reduction 6 um Ni foil I0PRE-8,I0-8 ,I1-8,I2-9,MIRROR FDBK -7 NPTS NCHAN NSEGS SWEEP OF NUMRUN 547 6 3 0 0 7 THETA_OFF CR1_OFF CR2_OFF MILLER BEAM_H BEAM_OFF CYRSTAL_L 0.0000000 0.0000000 0.0000000 1.9201699 15.0000000 19.0499992 0.0000000 STEP_DEG 64000.000 DARKCURRENT NORMILIZED TO 1 SECOND 0.000 122.000 2.000 35.000 83.000 91.000 SEGMENT PARAMETERS 8153.000 5.000 34.000 2.000 8318.000 8333.000 2.000 0.000 8318.300 0.300 199.000 2.000 8377.700 8333.000 2.000 0.000 3.437 0.040 314.000 8.000 15.957 8333.000 2.000 1.000 EZERO 2440.000 DATA START 8153.000 5.24289E+05 3.98900E+03 3.39370E+04-1.00000E+00 5.56400E+03 8.70200E+03 0.00000E+00 8158.000 5.24289E+05 3.98500E+03 3.39580E+04 0.00000E+00 5.60100E+03 8.76000E+03 0.00000E+00 8163.000 5.24289E+05 3.97900E+03 3.39780E+04-1.00000E+00 5.63600E+03 8.82700E+03 0.00000E+00 8168.000 5.24289E+05 3.97400E+03 3.39990E+04 1.00000E+00 5.67000E+03 8.89700E+03 0.00000E+00 8173.000 5.24289E+05 3.96700E+03 3.40220E+04 0.00000E+00 5.71100E+03 8.96400E+03 0.00000E+00 8178.000 5.24289E+05 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6.61800E+03 1.06620E+04 0.00000E+00 8288.000 5.24289E+05 3.84000E+03 3.42810E+04 0.00000E+00 6.66000E+03 1.07510E+04 0.00000E+00 8293.000 5.24289E+05 3.83700E+03 3.42870E+04-1.00000E+00 6.71100E+03 1.08390E+04 0.00000E+00 8298.000 5.24290E+05 3.83000E+03 3.43060E+04-1.00000E+00 6.76000E+03 1.09260E+04 0.00000E+00 8303.000 5.24289E+05 3.82600E+03 3.43030E+04-1.00000E+00 6.80400E+03 1.10040E+04 0.00000E+00 8308.000 5.24289E+05 3.81900E+03 3.43210E+04 0.00000E+00 6.84800E+03 1.10810E+04 0.00000E+00 8313.000 5.24289E+05 3.81200E+03 3.43220E+04-1.00000E+00 6.89500E+03 1.11370E+04 0.00000E+00 8318.000 5.24289E+05 3.81300E+03 3.43830E+04 0.00000E+00 6.94300E+03 1.11960E+04 0.00000E+00 8318.300 5.24289E+05 3.81200E+03 3.43690E+04-1.00000E+00 6.94000E+03 1.11910E+04 0.00000E+00 8318.600 5.24289E+05 3.81100E+03 3.43670E+04 1.00000E+00 6.94500E+03 1.11900E+04 0.00000E+00 8318.899 5.24289E+05 3.81000E+03 3.43570E+04-1.00000E+00 6.94600E+03 1.11910E+04 0.00000E+00 8319.200 5.24289E+05 3.80800E+03 3.43560E+04-1.00000E+00 6.94500E+03 1.11870E+04 0.00000E+00 8319.500 5.24290E+05 3.80900E+03 3.43540E+04 1.00000E+00 6.94600E+03 1.11920E+04 0.00000E+00 8319.800 5.24289E+05 3.80800E+03 3.43440E+04 0.00000E+00 6.94800E+03 1.11850E+04 0.00000E+00 8320.100 5.24289E+05 3.80600E+03 3.43450E+04-1.00000E+00 6.95700E+03 1.11880E+04 0.00000E+00 8320.399 5.24289E+05 3.80800E+03 3.43320E+04-1.00000E+00 6.95700E+03 1.11840E+04 0.00000E+00 8320.700 5.24289E+05 3.80600E+03 3.43260E+04-1.00000E+00 6.95700E+03 1.11840E+04 0.00000E+00 8321.000 5.24289E+05 3.80500E+03 3.43260E+04-1.00000E+00 6.95700E+03 1.11850E+04 0.00000E+00 8321.300 5.24289E+05 3.80500E+03 3.43240E+04 0.00000E+00 6.96100E+03 1.11820E+04 0.00000E+00 8321.600 5.24289E+05 3.80600E+03 3.43260E+04-1.00000E+00 6.96400E+03 1.11810E+04 0.00000E+00 8321.899 5.24289E+05 3.80500E+03 3.43260E+04-1.00000E+00 6.96100E+03 1.11820E+04 0.00000E+00 8322.200 5.24289E+05 3.80500E+03 3.43150E+04-1.00000E+00 6.96200E+03 1.11770E+04 0.00000E+00 8322.500 5.24289E+05 3.80400E+03 3.43170E+04 0.00000E+00 6.96500E+03 1.11730E+04 0.00000E+00 8322.800 5.24289E+05 3.80300E+03 3.43210E+04-1.00000E+00 6.96700E+03 1.11710E+04 0.00000E+00 8323.100 5.24290E+05 3.80300E+03 3.43270E+04-1.00000E+00 6.96600E+03 1.11680E+04 0.00000E+00 8323.399 5.24290E+05 3.80500E+03 3.43340E+04 0.00000E+00 6.97000E+03 1.11640E+04 0.00000E+00 8323.700 5.24289E+05 3.80300E+03 3.43190E+04-1.00000E+00 6.97700E+03 1.11600E+04 0.00000E+00 8324.000 5.24289E+05 3.80300E+03 3.43190E+04 0.00000E+00 6.97100E+03 1.11480E+04 0.00000E+00 8324.300 5.24289E+05 3.79900E+03 3.43230E+04 0.00000E+00 6.97200E+03 1.11430E+04 0.00000E+00 8324.600 5.24289E+05 3.80000E+03 3.43270E+04-1.00000E+00 6.97800E+03 1.11350E+04 0.00000E+00 8324.899 5.24289E+05 3.79800E+03 3.43240E+04-1.00000E+00 6.97800E+03 1.11300E+04 0.00000E+00 8325.200 5.24289E+05 3.79600E+03 3.42940E+04-1.00000E+00 6.97000E+03 1.11050E+04 0.00000E+00 8325.500 5.24289E+05 3.79200E+03 3.42780E+04 0.00000E+00 6.96900E+03 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���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/mngaas.351���������������������������������������������������������0000644�0001750�0001750�00000120575�10103452650�017424� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������NSLS_DAC V1.1 Datafile V1 "mngaas.351" created on 3/21/02 at 4:02 AM on X-11A Ring energy= 2.58 GeV E0= 6539.00 NUM_REGIONS= 3 SRB= -200 -20 30 15k SRSS= 10 0.5 .07k SPP= 2 2 2 Settling time= 0.50 Offsets= 4957.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Gains= 7.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Mn 5.2% in GaAs, sample 010118A from Aubrey, RT 13 element detector (8 functional) -------------------------------------------------------------------------------- Energy I0 I4 I5 I6 I7 I8 I9 I10 I13 6339.00647 185825.4000 1580.0000 280.0000 2670.0000 1048.0000 2191.0000 2377.0000 523.0000 3038.0000 6349.00764 186365.4000 1366.0000 248.0000 2478.0000 996.0000 2017.0000 2281.0000 459.0000 3074.0000 6358.99971 187085.4000 1341.0000 254.0000 2446.0000 921.0000 1920.0000 2135.0000 475.0000 2890.0000 6369.00370 188380.4000 1210.0000 245.0000 2390.0000 858.0000 1760.0000 2033.0000 465.0000 2893.0000 6378.99822 189714.4000 1159.0000 203.0000 2300.0000 845.0000 1649.0000 1921.0000 436.0000 2859.0000 6389.00440 192018.4000 1063.0000 214.0000 2192.0000 784.0000 1494.0000 1827.0000 447.0000 2746.0000 6399.00073 192399.4000 1014.0000 201.0000 2014.0000 717.0000 1385.0000 1647.0000 400.0000 2742.0000 6409.00848 191151.4000 912.0000 196.0000 1928.0000 650.0000 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�����������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/athena/cu050k.dat���������������������������������������������������������0000644�0001750�0001750�00000051100�10103452650�017410� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 15-Sep-92 02:35:54 E- ENERGY=2.584GEV # Cu foil, 50K, rolled and annealled foil by matt # 2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0= 8980.0 NREG= 3 NPTS= 619 NSCLRS= 3 EF= .0 # SRB= -197.6 -47.3 30.0 2381.3 # DEL= 10.020 .483 .050K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I If # GAINS 8 7 10 # OFFSETS 51284 50016 48319 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 8782.347 0.90849 8792.351 0.88961 8802.377 0.88487 8812.386 0.88032 8822.417 0.87581 8832.431 0.87096 8842.467 0.86691 8852.485 0.86231 8862.484 0.85778 8872.507 0.85331 8882.553 0.84887 8892.579 0.84469 8902.586 0.84056 8912.616 0.83664 8922.627 0.83326 8932.618 0.83015 8933.133 0.82999 8933.605 0.83019 8934.077 0.82994 8934.550 0.82981 8935.065 0.82969 8935.538 0.82958 8936.011 0.82956 8936.526 0.82933 8936.998 0.82919 8937.471 0.82917 8937.944 0.82893 8938.417 0.82882 8938.976 0.82867 8939.406 0.82886 8939.878 0.82858 8940.352 0.82850 8940.910 0.82849 8941.384 0.82827 8941.814 0.82821 8942.287 0.82812 8942.847 0.82790 8943.319 0.82796 8943.793 0.82792 8944.224 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10833.570 1.55465 10841.980 1.54963 10850.410 1.54514 10858.840 1.54020 10867.360 1.53583 10875.820 1.53097 10884.300 1.52667 10892.850 1.52135 10901.420 1.51684 10909.940 1.51190 10918.530 1.50733 10927.210 1.50263 10935.770 1.49833 10944.400 1.49366 10953.120 1.48892 10961.790 1.48400 10970.530 1.47936 10979.160 1.47443 10987.930 1.46968 10996.650 1.46484 11005.450 1.45991 11014.270 1.45511 11023.030 1.45055 11031.880 1.44618 11040.740 1.44143 11049.610 1.43690 11058.500 1.43252 11067.400 1.42773 11076.310 1.42357 11085.250 1.41851 11094.260 1.41374 11103.220 1.41020 11112.260 1.40466 11121.250 1.40004 11130.320 1.39566 11139.340 1.39095 11148.510 1.38625 11157.560 1.38153 11166.630 1.37728 11175.780 1.37275 11185.010 1.36797 11194.120 1.36343 11203.310 1.35857 11212.590 1.35444 11221.740 1.34964 11230.980 1.34503 11240.310 1.34052 11249.650 1.33594 11258.870 1.33161 11268.240 1.32726 11277.550 1.32233 11286.960 1.31825 11296.380 1.31359 11305.740 1.30895 11315.190 1.30473 11324.660 1.30000 11334.000 1.29569 11343.500 1.29119 11353.010 1.28696 11362.540 1.28242 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016150� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/FeS2/�������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016707� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/FeS2/FeS2.inp�����������������������������������������������������0000644�0001750�0001750�00000000511�10150743044�020123� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������title name: Iron sulfide (pyrite) title formula: FeS_2 title sites: Fe1,S1 title refer1: Elliot (1960) J.Chem. Phys. 33(3), 903. title refer2: title schoen: T_h^6 title notes1: space P a 3 a = 5.404 rmax = 6.00 core = Fe1 atom Fe 0.00000 0.00000 0.00000 Fe1 S 0.38400 0.38400 0.38400 S1 ------ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/FeS2/README�������������������������������������������������������0000644�0001750�0001750�00000013756�10150743044�017553� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������This directory contains the crystallographic data for Iron Sulfide (pyrite, FeS2) along with a transmission scan of FeS2 taken at room temperature at beamline 13BM at the APS. The data was taken from Matt's data archive at http://cars9.uchicago.edu/~newville/ModelLib/search.html This is sufficient information to begin a fitting project for FeS2. In this readme file, I'll write steps to take to work through this example. You should not consider this to be a recipe -- at each step you should play around with the setting in both Athena and Artemis to understand fully these data. 1. Fire up Athena. Import the data file. 2. Find a set of parameters that gives a good background removal and Fourier transform. 3. Save the project and export the chi(k) file (if necessary) a. If you are using a version of Artemis that can read the Athena project file, then it is unnecessary to save the chi(k) file. b. If you are using a version of Artemis which cannot read Athena project files, then you will need to save the chi(k) by selecting the correct group in the Athena groups list and then selecting "Save as chi(k)" form the File menu. 4. Fire up Artemis. 5. Import the chi(k) data. a. If you are using a version of Artemis that can read the Athena project file, verify that you are still happy with the Fourier transform parameters. b. If you are using a version of Artemis which cannot read Athena project files, set the Fourier transform and fit range parameters to sensible values. 6. Import the crystallographic data contained in the file FeS2.inp. Run Atoms. Verify that the Feff input data is reasonable, then run Feff. 7. When the path selection dialog comes up, any choice is ok. You may find the "first 10" paths option to be the most convenient. 8. Look at the various pages now available in Artemis. Note that a parameter set has been defined on the Guess, Def, Set page. Note that simple math expressions have been defined for each of the paths. 9. Make plots of the data and the various paths using context menus on the Feff interpretation page or by control-clicking on the data and one or more paths. Which paths contribute strongly in regions of the first peak in the data? In the region of the second peak? Which multiple scattering paths seem to be strong contributers? Which seem like they can be neglected? 10. Set the fit range appropriate for a first shell fit. Include only those path(s) which contribute strongly under t he first peak. Hit the big green button and examine your first shell fit results. 11. Extend the fit range to cover the split peak between 2.3 and 3.7 Angstroms. Include each of the first four SS paths in the fit. Press the fit button. This fit should look somewhat like the data, but not quite. 12. The problem with the previous fit was that it used a parameter set appropriate to a first shell fit to fit data with four shells. While the amplitude and E0 parameters are probably ok to use for all those paths, it is physically unreasonable to use the same delta R and sigma^2 for each path. 13. FeS2 is a cubic material (it's space group is Pa3 -- a cubic group). This means we can use the trick of modeling the delta R parameters by an isotropic expansion coefficient. Discard the dr parameter on the GDS page and define a guess parameter called "alpha". Define the delR parameter for each path to be "alpha*reff". Remember that "reff" always evaluates to the nominal path length as used in Feff when a path parameter math expression is interpreted. 14. Define separate sigma^2 parameters for each shell. Continue using the same amplitude and E0 parameters for each path. You fit using the first four shells should now be using 6 parameters. Try running the fit. Are the values for the parameters reasonable? 15. What other paths contribute significant spectral weight in the region between 2.3 and 3.7 Angstroms? How about the next SS path? How about path #6? Try adding these paths to the fit. You may need to adjust the fit range or define new guess parameters? 16. Can you think of a way to approximate the sigma^2 for the MS paths using math expressions, def parameters, and the sigma^2 parameters that are used to fit the SS paths? 17. The 2nd and 3rd shells are both S and are relatively close together in length. Test to see if the data support measuring sigma^2 independently for those two paths by comparing a fit in which they are constrained to be to same to a fit in which the float freely. 18. If you look at the atoms information, you will see that this structure is actually defined by two parameters -- the lattice constant and the position of the S atom. The variation in the lattice constant is accommodated in our fit using the isotropic expansion constant alpha. How might you include the possibility of refining the S coordinate in the fit? 19. Explore the effect of different k-weights on the fit. Try the fits using different single k-weights and compare the best fit values. How do they change? Is this variation outside their error bars? Try doing multiple k-weight fits? How do the best fit values compare? 20. Explore the effect of co-refining the background spline. 21. Try to fit the peak around 5 Angstroms using the model building techniques you have employed in constructing your fitting model out to 4 Angstroms. That is, determine which paths are important (you may need to import more paths from the calculation), define appropriate fitting parameters and make appropriate constraints, and set the fitting range accordingly. 22. Are your values for the parameters all reasonable? Is the amplitude a reasonable value for S02? If it is rather low, can you think of any reasons to explain it? (In the data file header it says the data was collected as powder on tape.) ������������������horae-071~svn536/examples/artemis/FeS2/fes2_rt01_mar02.xmu������������������������������������������0000644�0001750�0001750�00000040451�10150743044�022124� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#%name: FeS2 powder Room Temperature #%atom: FeS2 #%edge: K #%xtal: FeS2.inp #%prep: powder on tape, 4 layers #%ref: none #%misc: Energy drive values recorded (encoder used, not recorded) #%det: I0=N2 15cm; I1=N2 15cm #%temp: Room Temperature #%beam: GSECARS 13BM, vert slits = 2mm (at 45m) #%mono: Si(111) unfocussed, detuned 50% #%date: Sat Mar 16 15:13:22 2002 #%cols: 348 E XMU I0 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�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ZnO/��������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016656� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ZnO/ZnO.prj�������������������������������������������������������0000644�0001750�0001750�00000525433�10103452650�020063� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.023 # This file created at 13:44:23 on 1 November, 2003 # using Windows XP, perl 5.006001, and Ifeffit 1.2.4 $old_group = '_013_031'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','9651.9988','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','8.22379226674359','bkg_kw','1','bkg_nc0','31.4033525930224','bkg_nc1','-0.00503348248883072','bkg_nc2','2.08224159875984e-007','bkg_nclamp','5','bkg_nor1','150','bkg_nor2','1252.34994','bkg_pre1','-150','bkg_pre2','-75','bkg_rbkg','1.0','bkg_slope','-0.000761508662905854','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','18.840','bkg_spl2e','1352.337','bkg_stan','None','bkg_step','1.3449','bkg_win','kaiser-bessel','bkg_z','Zn','deg_tol',0,'denominator','(_013_031.it)','detectors',[],'en_str','_013_031.energy','fft_dk','0','fft_edge','K','fft_kmax','15','fft_kmin','2','fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',0,'is_qsp',0,'is_raw',1,'is_rec',0,'is_rsp',0,'is_xmu',1,'label','_011113_031','line',-1,'mu_str','ln((_013_031.i0) / (_013_031.it))','not_data',0,'numerator','(_013_031.i0)','original_label','_011113_031','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_032'; @args = 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/ (_013_032.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_032','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_033'; @args = 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/ (_013_033.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_033','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_034'; @args = 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/ (_013_034.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_034','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_035'; @args = 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/ (_013_035.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_035','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_036'; @args = 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/ (_013_036.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_036','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_037'; @args = 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/ (_013_037.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_037','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_038'; @args = 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/ (_013_038.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_038','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = '_013_039'; @args = ('bft_dr','0.2','bft_rmax','3','bft_rmin','1','bft_win','kaiser-bessel','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','9651.9988','bkg_eshift',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','7.21757392203095','bkg_kw','1','bkg_nc0','-363.820035768649','bkg_nc1','0.0379147604734173','bkg_nc2','0','bkg_nclamp','5','bkg_nor1','-47.9688000000006','bkg_nor2','10.4062399999999','bkg_pre1','-150','bkg_pre2','-75','bkg_rbkg','1.0','bkg_slope','-0.000645276234372052','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2','3.695','bkg_spl2e','52.018','bkg_stan','None','bkg_step','1.0473','bkg_win','kaiser-bessel','bkg_z','Zn','deg_tol',0,'denominator','(_01031?1.it)','detectors',[],'en_str','_013_039.energy','fft_dk','0','fft_edge','K','fft_kmax','3.695','fft_kmin','2','fft_kw','1','fft_pc','no','fft_win','kaiser-bessel','is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',0,'is_qsp',0,'is_raw',1,'is_rec',0,'is_rsp',0,'is_xmu',1,'label','_011113_039','line','8','mu_str','ln((_013_039.i0) / (_013_039.it))','not_data',0,'numerator','(_01031?1.i0)','original_label','_011113_039','peak',0,'plot_scale',1,'plot_yoffset',0,'titles',[]); @x = 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@y = 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[record] # create object and set arrays in ifeffit $old_group = '_013_040'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'merge'; @args = 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[record] # create object and set arrays in ifeffit @journal = ('ZnO Standard for purposes of generating Artemis tutorial data.','','Collected on X23B in November 2001.','','Scans 31, 38, and 39 appear somewhat different on FT; eliminate them. ','Eliminate 40 because if 38 and 39 were funny, I don\'t trust 40.','','Use autoalign; values were similar to my old Igor values.','','Merge normalized data.','','Go with emin of 2 and rbkg of 1.0 since that\'s what I settled on last',' time.'); %plot_features = ('nindicators' => '8','kmin' => '0','k_w' => '1','markersize' => '2','q_pha' => '0','pointfindercolor' => 'darkseagreen4','e_marked' => 'n','linetypes' => '0','r_pha' => '0','k_win' => '0','e_der' => '','e_mu' => 'm','qmax' => '15','e_post' => '','grid' => 'grey82','rmax' => '6','q_re' => 'r','qmin' => '0','c0' => 'blue','c1' => 'red','r_re' => '0','c2' => 'green4','rmin' => '0','c3' => 'darkviolet','indicatorline' => 'solid','c4' => 'darkorange','e_pre' => '','c5' => 'brown','c6' => 'deeppink','bordercolor' => 'orange2','c7' => 'gold','q_env' => '0','c8' => 'cyan3','emax' => '20','e_norm' => '','c9' => 'yellowgreen','e_mu0' => 'z','q_marked' => 'qr','markercolor' => 'orange2','q_win' => '0','r_env' => '0','emin' => 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Roman;} {\f5\fnil\fcharset0\fprq0\fttruetype Courier New;}} {\colortbl \red0\green0\blue0; \red255\green255\blue255;} {\stylesheet {\s18\fi-431\li720\sbasedon19 Lower Roman List;} {\s20\tx431\sbasedon12\snext19 Numbered Heading 1;} {\s21\tx431\sbasedon13\snext19 Numbered Heading 2;} {\s22\tx431\sbasedon14\snext19 Numbered Heading 3;} {\*\cs8\sbasedon19 Endnote Text;} {\s6\fi-431\li720 Diamond List;} {\s23\fi-431\li720 Numbered List;} {\*\cs7\fs20\super Endnote Reference;} {\s29\fi-431\li720 Triangle List;} {\s26\fi-431\li720 Square List;} {\s5\fi-431\li720 Dashed List;} {\s31\fi-431\li720\sbasedon23 Upper Roman List;} {\s15\fi-431\li720 Heart List;} {\s30\fi-431\li720\sbasedon23 Upper Case List;} {\s3\fi-431\li720 Bullet List;} {\s11\fi-431\li720 Hand List;} {\*\cs10\fs20\sbasedon19 Footnote Text;} {\s12\sb440\sa60\f0\fs34\b\sbasedon19\snext19 Heading 1;} {\s13\sb440\sa60\f0\fs28\b\sbasedon19\snext19 Heading 2;} {\s14\sb440\sa60\f0\fs24\b\sbasedon19\snext19 Heading 3;} {\s28\fi-431\li720 Tick List;} {\s19\f4\fs24\lang1033 Normal;} {\s17\fi-431\li720\sbasedon23 Lower Case List;} {\s1\li1440\ri1440\sa120\sbasedon19 Block Text;} {\*\cs9\fs20\super Footnote Reference;} {\s25\tx1584\sbasedon20\snext19 Section Heading;} {\s16\fi-431\li720 Implies List;} {\s2\fi-431\li720 Box List;} {\s27\fi-431\li720 Star List;} {\s24\f5\sbasedon19 Plain Text;} {\s4\tx1584\sbasedon20\snext19 Chapter Heading;}} \kerning0\cf0\ftnbj\fet2\ftnstart1\ftnnar\aftnnar\ftnstart1{\info}\deftab720\viewkind1\paperw12240\paperh15840\margl1440\margr1440\widowctl \sectd\sbknone\colsx0\marglsxn1800\margrsxn1800\pgncont\ltrsect \pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch Notes for ZnO Artemis demo:} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch This folder contains a demonstration of fitting oxide data of mediocre quality using Artemis.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch The tutorial is meant for people who understand the rudiments of EXAFS analysis, but have little practical experience. In other words, I assume you know what a "path" is, but are unsure of how to know what paths to include in a fit.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch As a secondary purpose, this tutorial will introduce some of the features of Artemis useful for fits of moderate complexity, but it is certainly not comprehensive in that area.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch I have chosen data of iffy (but not downright bad) quality in part because that is what many users are faced with, for one reason or another. In training my own students, I have heard the complaint "When I practice on copper, it's too easy--it just works." Hopefully this example helps fill the gap between copper and whatever mysterious materials you're working on...} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch * * *} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch USE OF THIS TUTORIAL} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch Open Artemis and then use it to open the project ZnO1.apj. Under the "Edit" menu, choose "Write in journal." At that point a pallete will pop up which begins the tutorial.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch Whenever the journal contains instructions proceeded by >>>, like} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch >>>Click the green fit button.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch that is an instruction for you to perform. Please read the ENTIRE paragraph proceeded by >>> BEFORE attempting the operation, as sometimes there may be instructions on how to handle an error box which may appear and prevent you from getting back to the journal until you deal with it.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch Bruce Ravel has added a couple of comments to the journals. His comments are surrounded by guillemets, <<like so>>.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch QUESTIONS OR COMMENTS} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch Please address questions or comments regarding this tutorial to SCalvin@mailaps.org.} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0} \par}\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch --Scott Calvin} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}\abinodiroverride\ltrch Sarah Lawrence College} \par\pard\plain\ltrpar\ql\sl240\slmult1\itap0{\f0\fs20\lang1033{\*\listtag0}}}�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ZnO/ZnO.chi�������������������������������������������������������0000644�0001750�0001750�00000031077�10103452650�020027� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in n space of: # ** C:/Documents and Settings/Scott/My Documents/Projects/ZnO/Data/011113.032 (_013_032) # ** C:/Documents and Settings/Scott/My 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0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������! This atoms input file was generated by TkAtoms 3.0beta7 ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 space = P 63 m c a = 3.2501 b = 3.2501 c = 5.2071 alpha = 90.0 beta = 90.0 gamma = 120.0 core = Zn1 edge = K rmax = 6.0 shift 0.0000 0.0000 0.0000 atoms ! elem x y z tag occ. Zn 0.33333 0.66667 0.0000 Zn1 1.0000 O 0.33333 0.66667 0.3917 O1 1.0000 !!&& Local Variables: !!&& input-program-name: "atoms" !!&& End: %# Input-mode Time-stamp: <2004/02/18 15:30:30 bruce> �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ZnO/README��������������������������������������������������������0000644�0001750�0001750�00000003374�10334730710�017515� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������Notes for ZnO Artemis demo: This folder contains a demonstration of fitting oxide data of mediocre quality using Artemis. The tutorial is meant for people who understand the rudiments of EXAFS analysis, but have little practical experience. In other words, I assume you know what a "path" is, but are unsure of how to know what paths to include in a fit. As a secondary purpose, this tutorial will introduce some of the features of Artemis useful for fits of moderate complexity, but it is certainly not comprehensive in that area. I have chosen data of iffy (but not downright bad) quality in part because that is what many users are faced with, for one reason or another. In training my own students, I have heard the complaint "When I practice on copper, it's too easy--it just works." Hopefully this example helps fill the gap between copper and whatever mysterious materials you're working on... * * * USE OF THIS TUTORIAL Open Artemis and then use it to open the project ZnO1.apj. Under the "Edit" menu, choose "Write in journal." At that point a pallete will pop up which begins the tutorial. Whenever the journal contains instructions proceeded by >>>, like >>>Click the green fit button. that is an instruction for you to perform. Please read the ENTIRE paragraph preceeded by >>> BEFORE attempting the operation, as sometimes there may be instructions on how to handle an error box which may appear and prevent you from getting back to the journal until you deal with it. Bruce Ravel has added a couple of comments to the journals. His comments are surrounded by guillemets, <<like so>>. QUESTIONS OR COMMENTS Please address questions or comments regarding this tutorial to SCalvin@mailaps.org. --Scott Calvin Sarah Lawrence College ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AuCl.cif����������������������������������������������������������0000644�0001750�0001750�00000010461�10262304203�017423� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������data_6052-ICSD #©2003 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 6052 _audit_creation_date 1980/01/01 _audit_update_record 2003/04/01 _chemical_name_systematic 'Gold Chloride' _chemical_formula_structural 'Au Cl' _chemical_formula_sum 'Au1 Cl1' _publ_section_title ; Die Kristalldaten der Goldhalogenide Au Br3 Und Au Cl ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) ; 1974 29 266 267 ZENBAX loop_ _publ_author_name 'Straehle, J.' 'Loercher, K.P.' _cell_length_a 6.739(1) _cell_length_b 6.739(1) _cell_length_c 8.699(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 395.06 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41/a m d Z' _symmetry_Int_Tables_number 141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'y+1/4, x+3/4, -z+1/4' 2 'y+1/4, -x+3/4, -z+1/4' 3 'x, y+1/2, -z' 4 'x, -y, -z' 5 '-y+3/4, x+3/4, -z+1/4' 6 '-y+3/4, -x+3/4, -z+1/4' 7 '-x, y+1/2, -z' 8 '-x, -y, -z' 9 '-y+3/4, -x+1/4, z+3/4' 10 '-y+3/4, x+1/4, z+3/4' 11 '-x, -y+1/2, z' 12 '-x, y, z' 13 'y+1/4, -x+1/4, z+3/4' 14 'y+1/4, x+1/4, z+3/4' 15 'x, -y+1/2, z' 16 'x, y, z' 17 'y+3/4, x+1/4, -z+3/4' 18 'y+3/4, -x+1/4, -z+3/4' 19 'x+1/2, y, -z+1/2' 20 'x+1/2, -y+1/2, -z+1/2' 21 '-y+1/4, x+1/4, -z+3/4' 22 '-y+1/4, -x+1/4, -z+3/4' 23 '-x+1/2, y, -z+1/2' 24 '-x+1/2, -y+1/2, -z+1/2' 25 '-y+1/4, -x+3/4, z+1/4' 26 '-y+1/4, x+3/4, z+1/4' 27 '-x+1/2, -y, z+1/2' 28 '-x+1/2, y+1/2, z+1/2' 29 'y+3/4, -x+3/4, z+1/4' 30 'y+3/4, x+3/4, z+1/4' 31 'x+1/2, -y, z+1/2' 32 'x+1/2, y+1/2, z+1/2' loop_ _atom_type_symbol _atom_type_oxidation_number Au1+ 1 Cl1- -1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens Au1 Au1+ 8 c 0 0 0 1. 0 Cl1 Cl1- 8 e 0 0.25 0.18 1. 0 #End of data_6052-ICSD data_22146-ICSD #©2003 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 22146 _audit_creation_date 1986/10/09 _audit_update_record 1986/10/09 _chemical_name_systematic 'Gold(III) Chloride' _chemical_formula_structural 'Au Cl3' _chemical_formula_sum 'Au1 Cl3' _publ_section_title ; The crystal structure of gold(III)chloride ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica (1,1948-23,1967)' 1958 11 284 288 ACCRA9 loop_ _publ_author_name 'Clark, E.S.' 'Templeton, D.H.' 'MacGillavry, C.H.' _cell_length_a 6.57(3) _cell_length_b 11.04(6) _cell_length_c 6.44(3) _cell_angle_alpha 90. _cell_angle_beta 113.3(3) _cell_angle_gamma 90. _cell_volume 429.02 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0.2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y+1/2, z+1/2' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Au3+ 3 Cl1- -1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv Au1 Au3+ 4 e 0.0415(2) 0.0868(1) 0.2337(3) 1. 0 3.3 Cl1 Cl1- 4 e 0.258(2) 0.003(1) 0.059(2) 1. 0 4.1 Cl2 Cl1- 4 e 0.335(2) 0.169(1) 0.509(3) 1. 0 4.8 Cl3 Cl1- 4 e 0.820(2) 0.162(1) 0.395(3) 1. 0 4.9 #End of data_22146-ICSD ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/Cu/���������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�016517� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/Cu/oneshell.apj���������������������������������������������������0000644�0001750�0001750�00000202274�10316334612�021004� 0����������������������������������������������������������������������������������������������������ustar 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Cu foil at 10K # cu10k.dat : this file is part of the uwxafs 3.0 distribution # data taken at NSLS beamline X-11A Sept 1992 # by M Newville, B Ravel, and Y Zhang # foil of 99.999 Cu rolled and annealled to ~12 microns # sample prepared by M Newville # From X-11A : # 2-SI111 HC/2D= 1977.260 STPDEG=6400. 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0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 15-Sep-92 04:05:24 E- ENERGY=2.584GEV # Cu foil, 150K x11 standard foil # 2-SI111 HC/2D= 1977.260 STPDEG=6400. 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��Ô���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/EuTiO3/eutio3.prj�������������������������������������������������0000644�0001750�0001750�00000630125�10273302606�021125� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 0.8.041 # 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[record] # create object and set arrays in ifeffit $old_group = 'gmfx'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_2','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','4966','bkg_eshift','-3.99','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','10.413658383796','bkg_kw',1,'bkg_nc0','34.0731904241317','bkg_nc1','-0.0109591518946948','bkg_nc2','8.61411548823367e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','640.38','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','13.940','bkg_spl2e','740.38','bkg_stan','None','bkg_step','0.6966','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','tieu_016.energy','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','tieu_016','line',0,'mu_str','(tieu_016.xmu)','not_data',0,'numerator','(tieu_016.xmu)','old_group','tieu_016','original_label','tieu_016','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : TI EDGE EUTIO3 AT 13.6K','NSLS filename: tieu.017','NSLS/X11 EDC-5.02 26-Apr-95 02:18:27 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. 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[record] # create object and set arrays in ifeffit $old_group = 'kkoe'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'lpiq'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_4','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','4966','bkg_eshift','-3.72','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','10.3116375638468','bkg_kw',1,'bkg_nc0','32.6930128238614','bkg_nc1','-0.010475623023422','bkg_nc2','8.18011735939114e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','640.38','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','13.940','bkg_spl2e','740.38','bkg_stan','None','bkg_step','0.6716','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','tieu_128.energy','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','tieu_128','line',2,'mu_str','(tieu_128.xmu)','not_data',0,'numerator','(tieu_016.xmu)','old_group','tieu_128','original_label','tieu_128','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR 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[record] # create object and set arrays in ifeffit $old_group = 'cmhz'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_5','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','4966','bkg_eshift','-3.72','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','10.3126438000332','bkg_kw',1,'bkg_nc0','32.6876189106875','bkg_nc1','-0.0104739827739942','bkg_nc2','8.17849311233842e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','640.38','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','13.940','bkg_spl2e','740.38','bkg_stan','None','bkg_step','0.6719','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','tieu_129.energy','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','tieu_129','line',3,'mu_str','(tieu_129.xmu)','not_data',0,'numerator','(tieu_016.xmu)','old_group','tieu_129','original_label','tieu_129','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : TI EDGE TIEUO3 T=128K','NSLS filename: tieu.129','NSLS/X11 EDC-5.02 26-Apr-95 20:47:51 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. 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[record] # create object and set arrays in ifeffit $old_group = 'hlvq'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'rprh'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_8','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','4966','bkg_eshift','-3.98','bkg_fitted_step','0.6657','bkg_fixstep',0,'bkg_flatten','1','bkg_int','9.68017061843638','bkg_kw','3','bkg_nc0','29.1282406415691','bkg_nc1','-0.00921273516352552','bkg_nc2','7.04094673038179e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','640.38','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','-0.00193400281180901','bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','13.940','bkg_spl2e','740.38','bkg_stan','None','bkg_step','0.6657','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','tieu_301.energy','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','tieu_301','line',6,'mu_str','(tieu_301.xmu)','not_data',0,'numerator','(tieu_016.xmu)','old_group','tieu_301','original_label','tieu_301','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : TI EDGE EUTIO3 T=ROOM TEMP','NSLS filename: tieu.301','NSLS/X11 EDC-5.02 27-Apr-95 00:08:38 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. 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[record] # create object and set arrays in ifeffit $old_group = 'kypy'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_9','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Slight','bkg_dk',0,'bkg_e0',4966,'bkg_eshift','-5.30','bkg_fitted_step','0.6477','bkg_fixstep',0,'bkg_flatten','1','bkg_int','12.134626107464','bkg_kw','3','bkg_nc0','28.8813270820584','bkg_nc1','-0.00841692411417708','bkg_nc2','5.90810200194409e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1126.528','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','-0.00224110707544883','bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','17.310','bkg_spl2e','1141.625','bkg_stan','None','bkg_step','0.6477','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','tieu_302.energy','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','tieu_302','line',7,'mu_str','(tieu_302.xmu)','not_data',0,'numerator','(tieu_016.xmu)','old_group','tieu_302','original_label','tieu_302','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : TI K-EDGE IN EUTIO AT 300K.','NSLS filename: tieuo.300','NSLS/X11 EDC-5.02 10-Nov-95 00:09:22 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. 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[record] # create object and set arrays in ifeffit $old_group = 'nbat'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_21','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0',4966,'bkg_eshift',0,'bkg_fitted_step',1,'bkg_fixstep',1,'bkg_flatten','1','bkg_int','-0.00802238423063289','bkg_kw','3','bkg_nc0','28.8813270820584','bkg_nc1','-0.00841692411417708','bkg_nc2','5.90810200194409e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','640.38','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','1.63725289283658e-06','bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','13.940','bkg_spl2e','740.38','bkg_stan','None','bkg_step',1,'bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','merge of tieu_300, tieu_301, 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[record] # create object and set arrays in ifeffit $old_group = 'dxgf'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_11','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','4966','bkg_eshift','-4.96','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','16.9792525954239','bkg_kw',1,'bkg_nc0','42.8088417456827','bkg_nc1','-0.0128261265719977','bkg_nc2','9.64918570621691e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','640.38','bkg_pre1','-170.165','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','0.8','bkg_spl1e','2.438','bkg_spl2','15.960','bkg_spl2e','970.485','bkg_stan','None','bkg_step','0.6582','bkg_win','kaiser-bessel','bkg_z','Ti','deg_tol',0,'denominator','','detectors',[],'en_str','tieu_500.energy','fft_dk',2,'fft_edge','K','fft_kmax',13,'fft_kmin',2,'fft_kw',2,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','tieu_500','line',9,'mu_str','(tieu_500.xmu)','not_data',0,'numerator','(tieu_016.xmu)','old_group','tieu_500','original_label','tieu_500','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : TI EDGE EuTiO3, T=500K','NSLS filename: tieuo.500','NSLS/X11 EDC-5.02 11-Nov-95 04:42:03 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. 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[record] # create object and set arrays in ifeffit $old_group = 'suyd'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_12','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','6977','bkg_eshift','-1','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','6.41462750688525','bkg_kw',1,'bkg_nc0','-14.6937923881004','bkg_nc1','0.00530389220194567','bkg_nc2','-4.21848073452251e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','574.450','bkg_pre1','-164.249','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','1.6','bkg_spl1e','9.754','bkg_spl2','12.6','bkg_spl2e','604.873','bkg_stan','None','bkg_step','0.7787','bkg_win','kaiser-bessel','bkg_z','Eu','deg_emax','7851.356','deg_emin',7077,'deg_tol','0.0779','denominator','','detectors',[],'en_str','euti_015.energy','fft_dk',2,'fft_edge','L3','fft_kmax',12,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','euti_015','line',10,'mu_str','(euti_015.xmu)','not_data',0,'numerator','(euti_015.xmu)','old_group','euti_015','original_label','euti_015','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : EU EDGE EUTIO3 14.9K','NSLS filename: euti.015','NSLS/X11 EDC-5.02 26-Apr-95 01:14:11 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F','E0= 6977.0 NREG= 3 NPTS= 252 NSCLRS= 4 EF= .0','SRB= -200.6 -20.5 40.0 975.4','DEL= 20.004 1.009 .070K','SEC= 1.000 1.000 1.000','GAINS: I0=8 It=7 If=10','OFFSETS: I0=51480 It=50727 If=47902'],'project_marked','0'); @x = ('6776.394','6796.397','6816.402','6836.407','6856.411','6876.413','6896.412','6916.456','6936.419','6956.426','6957.476','6958.475','6959.474','6960.473','6961.473','6962.498','6963.499','6964.499','6965.551','6966.552','6967.554','6968.555','6969.557','6970.56','6971.563','6972.591','6973.595','6974.623','6975.627','6976.631','6977.636','6978.641','6979.646','6980.651','6981.657','6982.663','6983.669','6984.702','6985.734','6986.741','6987.749','6988.756','6989.765','6990.773','6991.782','6992.765','6993.774','6994.784','6995.794','6996.804','6997.815','6998.826','6999.837','7000.848','7001.86','7002.846','7003.858','7004.871','7005.884','7006.897','7007.911','7008.925','7009.913','7010.927','7011.942','7012.958','7013.947','7014.962','7015.979','7016.995','7018.741','7020.541','7022.342','7024.196','7026.103','7028.038','7030.025','7032.041','7034.083','7036.127','7038.251','7040.429','7042.608','7044.841','7047.128','7049.443','7051.76','7054.157','7056.608','7059.036','7061.517','7064.053','7066.644','7069.264','7071.885','7074.562','7077.267','7080.028','7082.843','7085.635','7088.509','7091.412','7094.371','7097.332','7100.349','7103.422','7106.525','7109.658','7112.793','7116.012','7119.261','7122.513','7125.875','7129.214','7132.61','7136.01','7139.466','7142.981','7146.5','7150.075','7153.709','7157.347','7161.07','7164.771','7168.529','7172.346','7176.167','7180.047','7183.959','7187.903','7191.906','7195.915','7199.982','7204.082','7208.214','7212.407','7216.604','7220.862','7225.153','7229.477','7233.834','7238.224','7242.648','7247.133','7251.652','7256.177','7260.763','7265.384','7270.067','7274.756','7279.479','7284.266','7289.059','7293.915','7298.805','7303.731','7308.664','7313.689','7318.693','7323.79','7328.894','7334.034','7339.209','7344.422','7349.699','7354.984','7360.306','7365.694','7371.09','7376.522','7382.021','7387.529','7393.074','7398.716','7404.308','7409.967','7415.693','7421.429','7427.203','7433.016','7438.868','7444.759','7450.689','7456.659','7462.668','7468.717','7474.775','7480.934','7487.043','7493.253','7499.473','7505.734','7512.036','7518.378','7524.763','7531.158','7537.625','7544.104','7550.625','7557.217','7563.792','7570.439','7577.129','7583.832','7590.577','7597.396','7604.229','7611.073','7617.962','7624.894','7631.871','7638.892','7645.926','7653.005','7660.129','7667.298','7674.512','7681.74','7689.014','7696.333','7703.668','7711.048','7718.506','7725.98','7733.468','7740.972','7748.523','7756.152','7763.798','7771.492','7779.201','7786.958','7794.765','7802.586','7810.458','7818.377','7826.314','7834.3','7842.303','7850.356'); 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[record] # create object and set arrays in ifeffit $old_group = 'gzfw'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_13','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','6977','bkg_eshift','-0.99','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','6.42415493236968','bkg_kw',1,'bkg_nc0','-14.5389437763686','bkg_nc1','0.00526159326399268','bkg_nc2','-4.18944765487479e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','574.450','bkg_pre1','-164.249','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','1.6','bkg_spl1e','9.754','bkg_spl2','12.6','bkg_spl2e','604.873','bkg_stan','None','bkg_step','0.7789','bkg_win','kaiser-bessel','bkg_z','Eu','deg_tol',0,'denominator','','detectors',[],'en_str','euti_016.energy','fft_dk',2,'fft_edge','L3','fft_kmax',12,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','euti_016','line',11,'mu_str','(euti_016.xmu)','not_data',0,'numerator','(euti_016.xmu)','old_group','euti_016','original_label','euti_016','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : EU EDGE EUTIO3 14.9K','NSLS filename: euti.016','NSLS/X11 EDC-5.02 26-Apr-95 01:26:27 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F','E0= 6977.0 NREG= 3 NPTS= 208 NSCLRS= 4 EF= .0','SRB= -200.6 -20.5 40.0 640.0','DEL= 20.004 1.009 .070K','SEC= 1.000 1.000 1.000','GAINS: I0=8 It=7 If=10','OFFSETS: I0=51480 It=50727 If=47902'],'project_marked','0'); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'ppfy'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'dozv'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'wljl'; @args = 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in k space of:','** /home/bruce/codes/horae-015/examples/artemis/EuTiO3/data/euti.128 (euti_128)','** /home/bruce/codes/horae-015/examples/artemis/EuTiO3/data/euti.129 (euti_129)'],'project_marked','0'); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'wcav'; @args = 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: EU LIII EDGE EUTIO3 T=ROOM TEMP','NSLS filename: euti.301','NSLS/X11 EDC-5.02 27-Apr-95 00:39:23 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. 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[record] # create object and set arrays in ifeffit $old_group = 'rsxn'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bindtag','line_19','bkg_cl',0,'bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk',0,'bkg_e0','6977','bkg_eshift','3.24','bkg_fitted_step',0,'bkg_fixstep',0,'bkg_flatten','1','bkg_int','2.81895981756839','bkg_kw',1,'bkg_nc0','-17.5776018918489','bkg_nc1','0.00523054558553748','bkg_nc2','-4.07366457241178e-07','bkg_nclamp','5','bkg_nor1',100,'bkg_nor2','574.450','bkg_pre1','-164.249','bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope',0,'bkg_spl1','1.6','bkg_spl1e','9.754','bkg_spl2','12.6','bkg_spl2e','604.873','bkg_stan','None','bkg_step','0.7657','bkg_win','kaiser-bessel','bkg_z','Eu','deg_tol',0,'denominator','','detectors',[],'en_str','euti_301.energy','fft_dk',2,'fft_edge','L3','fft_kmax',12,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','file','/home/bruce/codes/horae/examples/artemis/EuTiO3/eutio3.prj','i0',0,'importance',1,'is_bkg',0,'is_chi',0,'is_diff',0,'is_merge',0,'is_nor',0,'is_pixel',0,'is_proj',1,'is_qsp',0,'is_raw',0,'is_rec',1,'is_ref',0,'is_rsp',0,'is_xanes',0,'is_xmu',1,'label','euti_301','line',17,'mu_str','(euti_301.xmu)','not_data',0,'numerator','(euti_016.xmu)','old_group','euti_301','original_label','euti_301','peak',0,'plot_scale',1,'plot_yoffset',0,'reference',0,'refsame',0,'titles',['TR : EU LIII EDGE EUTIO3 T=ROOM TEMP','NSLS filename: euti.302','NSLS/X11 EDC-5.02 27-Apr-95 00:49:17 E- ENERGY=2.584GEV','2-SI111 HC/2D= 1977.260 STPDEG=6400. STPMMZ= 40. 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[record] # create object and set arrays in ifeffit $old_group = 'mwwl'; @args = 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[record] # create object and set arrays in ifeffit @journal = (); %plot_features = ('c4' => 'darkorange','pointfindersize' => '2','q_pha' => '0','key_dy' => '0.075','e_mu' => 'm','k_marked' => '1','qmin' => '0','markercolor' => 'orange2','e_pre' => '','key_y' => '0.9','q_marked' => 'qr','kmin' => '0','linetypes' => '0','r_env' => '0','emin' => '-100','r_win' => '0','r_im' => '0','c9' => 'yellowgreen','e_norm' => '','c7' => 'gold','c0' => 'blue','indicatorline' => 'solid','r_pha' => '0','q_mag' => '0','nindicators' => '8','bg' => 'white','emax' => '500','qmax' => '15','showmarkers' => '1','q_re' => 'r','rmax' => '6','kmax' => '15','showgrid' => '1','c1' => 'red','k_w' => '2','c8' => 'cyan3','key_x' => '0.8','markersize' => '2','c2' => 'green4','k_win' => '0','e_marked' => 'n','suppress_markers' => 0,'c6' => 'deeppink','rmin' => '0','borderline' => 'solid','r_mag' => 'm','e_der' => '0','pointfindercolor' => 'darkseagreen4','c3' => 'darkviolet','pointfinder' => '8','r_re' => '0','q_win' => '0','e_post' => '','marker' => '9','e_mu0' => '','c5' => 'brown','q_env' => '0','bordercolor' => 'orange2','grid' => 'grey82','q_im' => '0','r_marked' => 'rm','e_mderiv' => undef,'fg' => 'black','indicatorcolor' => 'violetred'); @indicator = (0,['',' ',' '],['',' ',' '],['',' ',' '],['',' ',' '],['',' ',' '],['',' ',' '],['',' ',' '],['',' ',' ']); %lcf_data = (); 1; # Local Variables: # truncate-lines: t # End: �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/EuTiO3/eutio3-atoms.inp�������������������������������������������0000644�0001750�0001750�00000004153�10103452650�022232� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������% Copyright (c) 2000 Bruce Ravel % Permission is granted to copy, distribute and/or modify this % document under the terms of the GNU Free Documentation License, % Version 1.0 or any later version published by the Free Software % Foundation; with the Invariant Sections being "EXAFS Analysis % Using FEFF and FEFFIT, Part 1: Presentation", "EXAFS Analysis % Using FEFF and FEFFIT, Part 2: Commentary", and all related % analysis examples, with no Front-Cover Texts, and with no % Back-Cover Texts. A copy of the license is included in the % section entitled "GNU Free Documentation License". % % % This file (and all files associated with `EXAFS Analysis Using FEFF % and FEFFIT') are free documentation; you can redistribute it and/or % modify it under the terms of the GNU Free Documentation License as % published by the Free Software Foundation; either version 1, or (at % your option) any later version. % % You should have received a copy of the GNU Free Documentation License % along with `EXAFS Analysis Using FEFF and FEFFIT'; see the file % COPYING. If not, write to the Free Software Foundation, 675 % Massachusettes Ave, Cambridge, MA 02139, USA. % % Permission is granted to make and distribute verbatim copies of this % manual provided the copyright notice and this permission notice are % preserved on all copies. % % Permission is granted to copy and distribute modified versions of this % manual under the conditions for verbatim copying, provided that the % entire resulting derived work is distributed under the terms of a % permission notice identical to this one. % % Permission is granted to copy and distribute translations of this % manual into another language, under the above conditions for modified % versions, except that this permission notice may be stated in a % translation approved by the author. title = Eu edge EuTiO3 a = 3.979 core = eu rmax = 7.0 space = p m 3 m atoms ! sym x y z tag Eu 0 0 0 Ti 0.5 0.5 0.5 O 0.5 0.5 0 !!&& Local Variables: !!&& input-program-name: "atoms" !!&& End: %# Input-mode Time-stamp: <2000/03/11 21:08:43 bruce> ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/�����������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�017242� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/AgBr.inp���������������������������������������������������0000644�0001750�0001750�00000004110�10150743044�020531� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������% Copyright (c) 2000 Bruce Ravel % Permission is granted to copy, distribute and/or modify this % document under the terms of the GNU Free Documentation License, % Version 1.0 or any later version published by the Free Software % Foundation; with the Invariant Sections being "EXAFS Analysis % Using FEFF and FEFFIT, Part 1: Presentation", "EXAFS Analysis % Using FEFF and FEFFIT, Part 2: Commentary", and all related % analysis examples, with no Front-Cover Texts, and with no % Back-Cover Texts. A copy of the license is included in the % section entitled "GNU Free Documentation License". % % % This file (and all files associated with `EXAFS Analysis Using FEFF % and FEFFIT') are free documentation; you can redistribute it and/or % modify it under the terms of the GNU Free Documentation License as % published by the Free Software Foundation; either version 1, or (at % your option) any later version. % % You should have received a copy of the GNU Free Documentation License % along with `EXAFS Analysis Using FEFF and FEFFIT'; see the file % COPYING. If not, write to the Free Software Foundation, 675 % Massachusettes Ave, Cambridge, MA 02139, USA. % % Permission is granted to make and distribute verbatim copies of this % manual provided the copyright notice and this permission notice are % preserved on all copies. % % Permission is granted to copy and distribute modified versions of this % manual under the conditions for verbatim copying, provided that the % entire resulting derived work is distributed under the terms of a % permission notice identical to this one. % % Permission is granted to copy and distribute translations of this % manual into another language, under the above conditions for modified % versions, except that this permission notice may be stated in a % translation approved by the author. title AgBr space f m 3 m a = 5.7745 rmax = 7 core = Ag atom Ag 0 0 0 Ag Br 0.5 0.5 0.5 Br !!&& Local Variables: !!&& input-program-name: "atoms" !!&& End: %# Input-mode Time-stamp: <2000/03/11 21:03:27 bruce> ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/ab5c5.020.xmu����������������������������������������������0000644�0001750�0001750�00000025545�10150743044�021157� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 09-Aug-93 09:43:00 E- ENERGY=2.584GEV # AgBr.5Cl.5, Ag edge, 20 K # 2-SI311 HC/2D= 3786.185 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0=25514.0 NREG= 3 NPTS= 319 NSCLRS= 2 EF= .0 # SRB= -197.5 -57.2 30.0 1234.4 # DEL= 20.039 .928 .070K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I # GAINS 8 8 # OFFSETS 50573 40089 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 25316.560 -1.30702 25336.660 -1.33309 25356.430 -1.33620 25376.590 -1.33935 25396.790 -1.34158 25416.650 -1.34336 25436.540 -1.34337 25456.650 -1.33999 25457.580 -1.33995 25458.500 -1.33999 25459.420 -1.33974 25460.350 -1.33933 25461.270 -1.33907 25462.190 -1.33903 25463.120 -1.33822 25464.040 -1.33779 25464.960 -1.33737 25465.890 -1.33670 25466.810 -1.33643 25467.920 -1.33540 25468.660 -1.33506 25469.580 -1.33432 25470.690 -1.33323 25471.430 -1.33298 25472.360 -1.33226 25473.460 -1.33166 25474.200 -1.33059 25475.130 -1.32977 25476.050 -1.32905 25476.980 -1.32786 25477.900 -1.32666 25479.010 -1.32537 25479.940 -1.32421 25481.050 -1.32283 25481.790 -1.32167 25482.710 -1.31964 25483.640 -1.31819 25484.560 -1.31634 25485.490 -1.31484 25486.410 -1.31250 25487.340 -1.31061 25488.260 -1.30754 25489.190 -1.30343 25490.110 -1.30009 25491.040 -1.29649 25491.970 -1.29319 25492.890 -1.28807 25493.820 -1.28388 25494.740 -1.27916 25495.670 -1.27382 25496.600 -1.26777 25497.520 -1.25981 25498.630 -1.24772 25499.380 -1.24219 25500.300 -1.23102 25501.410 -1.21325 25502.150 -1.20358 25503.080 -1.18424 25504.190 -1.15443 25504.930 -1.13410 25505.860 -1.09541 25506.790 -1.05881 25507.710 -1.01111 25508.640 -0.96068 25509.570 -0.91100 25510.490 -0.85482 25511.420 -0.78120 25512.350 -0.69975 25513.280 -0.62216 25514.200 -0.52783 25515.130 -0.42693 25516.060 -0.33530 25516.990 -0.24711 25517.910 -0.16315 25518.840 -0.08156 25519.770 -0.03260 25520.700 -0.01288 25521.810 -0.01024 25522.550 -0.01303 25523.480 -0.01969 25524.590 -0.03156 25525.340 -0.03690 25526.270 -0.04430 25527.380 -0.04936 25528.120 -0.04809 25529.050 -0.04189 25529.980 -0.02984 25530.910 -0.01763 25531.840 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25639.650 0.02986 25642.830 0.02465 25645.830 0.02219 25649.210 0.02446 25652.210 0.02787 25655.580 0.03444 25658.770 0.04180 25662.150 0.04919 25665.340 0.05272 25668.720 0.05223 25672.290 0.04856 25675.670 0.04407 25679.240 0.03835 25682.810 0.03511 25686.380 0.03311 25689.950 0.03258 25693.710 0.03037 25697.290 0.02537 25701.050 0.01805 25704.630 0.01174 25708.770 0.00439 25712.350 -0.00158 25716.120 -0.00823 25720.080 -0.01303 25724.040 -0.01612 25728.190 -0.01422 25731.960 -0.00754 25736.110 0.00064 25740.450 0.00683 25744.230 0.00917 25748.570 0.00962 25752.730 0.00803 25756.890 0.00235 25761.240 -0.00549 25765.590 -0.01358 25770.130 -0.02432 25774.300 -0.03344 25778.650 -0.03971 25783.200 -0.04243 25787.740 -0.04227 25792.290 -0.04081 25796.850 -0.04180 25801.400 -0.04392 25806.140 -0.04649 25810.700 -0.04827 25815.440 -0.04939 25820.380 -0.04932 25825.320 -0.04845 25829.890 -0.04745 25834.830 -0.04783 25839.590 -0.04993 25844.540 -0.05441 25849.680 -0.05829 25854.630 -0.06162 25859.780 -0.06576 25864.730 -0.07160 25869.880 -0.07774 25875.030 -0.08247 25880.380 -0.08804 25885.720 -0.09244 25891.070 -0.09453 25896.420 -0.09273 25901.580 -0.09117 25906.940 -0.08990 25912.490 -0.08958 25917.850 -0.09066 25923.400 -0.09122 25928.960 -0.09179 25934.510 -0.09290 25940.070 -0.09590 25945.830 -0.10043 25951.780 -0.10631 25957.150 -0.11185 25962.920 -0.11537 25968.880 -0.11849 25974.640 -0.12230 25980.600 -0.12494 25986.570 -0.12604 25992.350 -0.12722 25998.510 -0.12787 26004.480 -0.12873 26010.650 -0.13023 26016.630 -0.13267 26022.810 -0.13476 26028.990 -0.13615 26035.170 -0.13857 26041.550 -0.14009 26047.730 -0.14237 26054.120 -0.14510 26060.500 -0.14824 26066.890 -0.15259 26073.290 -0.15655 26079.880 -0.15983 26086.280 -0.16344 26092.880 -0.16621 26099.470 -0.16816 26106.080 -0.16963 26112.880 -0.17130 26119.490 -0.17324 26126.300 -0.17485 26132.920 -0.17659 26139.730 -0.17808 26146.750 -0.17988 26153.570 -0.18172 26160.400 -0.18498 26167.420 -0.18759 26174.450 -0.19050 26181.680 -0.19399 26188.520 -0.19731 26195.760 -0.20047 26202.800 -0.20381 26210.040 -0.20653 26217.290 -0.20893 26224.550 -0.21059 26232.000 -0.21266 26239.260 -0.21484 26246.530 -0.21703 26253.990 -0.21968 26261.460 -0.22198 26269.130 -0.22444 26276.410 -0.22682 26284.090 -0.22871 26291.580 -0.23123 26299.260 -0.23480 26306.960 -0.23820 26314.650 -0.24131 26322.360 -0.24442 26330.460 -0.24733 26337.970 -0.24990 26346.080 -0.25247 26353.800 -0.25531 26361.930 -0.25765 26369.660 -0.26061 26377.790 -0.26355 26385.920 -0.26580 26394.060 -0.26823 26402.210 -0.27058 26410.360 -0.27372 26418.320 -0.27601 26426.480 -0.27895 26434.850 -0.28204 26443.220 -0.28556 26451.600 -0.28803 26460.180 -0.29188 26468.370 -0.29475 26476.960 -0.29776 26485.560 -0.30048 26493.760 -0.30361 26502.370 -0.30587 26510.980 -0.30913 26519.610 -0.31182 26528.430 -0.31506 26537.070 -0.31745 26545.900 -0.32025 26554.750 -0.32317 26563.400 -0.32620 26572.260 -0.32870 26581.320 -0.33178 26590.190 -0.33549 26599.060 -0.33883 26608.140 -0.34162 26617.230 -0.34459 26626.330 -0.34763 26635.430 -0.35095 26644.740 -0.35350 26653.850 -0.35736 26663.180 -0.36033 26672.300 -0.36335 26681.640 -0.36610 26690.980 -0.36922 26700.740 -0.37219 26709.890 -0.37505 26719.260 -0.37852 26728.830 -0.38090 26738.410 -0.38484 26747.990 -0.38814 26757.790 -0.39066 �����������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/ab5c5.021.xmu����������������������������������������������0000644�0001750�0001750�00000025545�10150743044�021160� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 09-Aug-93 09:57:05 E- ENERGY=2.584GEV # AgBr.5Cl.5, Ag edge, 20 K # 2-SI311 HC/2D= 3786.185 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0=25514.0 NREG= 3 NPTS= 319 NSCLRS= 2 EF= .0 # SRB= -197.5 -57.2 30.0 1234.4 # DEL= 20.039 .928 .070K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I # GAINS 8 8 # OFFSETS 50573 40089 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 25316.560 -1.30565 25336.660 -1.33252 25356.430 -1.33590 25376.590 -1.33852 25396.790 -1.34091 25416.650 -1.34295 25436.540 -1.34273 25456.650 -1.34027 25457.580 -1.34049 25458.500 -1.34026 25459.420 -1.34015 25460.350 -1.33969 25461.270 -1.33971 25462.190 -1.33948 25463.120 -1.33894 25464.040 -1.33860 25464.960 -1.33810 25465.890 -1.33772 25466.810 -1.33710 25467.920 -1.33654 25468.660 -1.33628 25469.580 -1.33588 25470.690 -1.33505 25471.430 -1.33434 25472.360 -1.33405 25473.460 -1.33312 25474.200 -1.33288 25475.130 -1.33202 25476.050 -1.33081 25476.980 -1.33008 25477.900 -1.32908 25479.010 -1.32813 25479.940 -1.32692 25481.050 -1.32546 25481.790 -1.32495 25482.710 -1.32374 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26599.060 -0.33803 26608.140 -0.34115 26617.230 -0.34391 26626.330 -0.34703 26635.430 -0.34982 26644.740 -0.35321 26653.850 -0.35671 26663.180 -0.35893 26672.300 -0.36221 26681.640 -0.36537 26690.980 -0.36879 26700.740 -0.37087 26709.890 -0.37445 26719.260 -0.37823 26728.830 -0.38032 26738.410 -0.38413 26747.990 -0.38735 26757.790 -0.39044 �����������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/ab5c5.050.xmu����������������������������������������������0000644�0001750�0001750�00000026363�10150743044�021161� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 09-Aug-93 19:04:32 E- ENERGY=2.584GEV # AgBr0.5Cl0.5, Ag edge, 50 K # 2-SI311 HC/2D= 3786.185 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0=25514.0 NREG= 3 NPTS= 331 NSCLRS= 2 EF= .0 # SRB= -208.6 -68.3 30.0 1234.4 # DEL= 20.039 .928 .070K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I # GAINS 8 8 # OFFSETS 50523 40071 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 25305.250 -1.31730 25325.330 -1.33633 25345.450 -1.33966 25365.590 -1.34252 25385.400 -1.34513 25405.430 -1.34721 25425.670 -1.34814 25445.580 -1.34616 25446.500 -1.34615 25447.610 -1.34602 25448.350 -1.34551 25449.270 -1.34560 25450.380 -1.34546 25451.120 -1.34532 25452.040 -1.34525 25452.960 -1.34498 25453.880 -1.34452 25454.810 -1.34406 25455.730 -1.34368 25456.650 -1.34331 25457.580 -1.34284 25458.500 -1.34257 25459.420 -1.34229 25460.350 -1.34187 25461.270 -1.34124 25462.190 -1.34122 25463.120 -1.34070 25464.040 -1.34028 25464.960 -1.33966 25465.890 -1.33935 25466.810 -1.33878 25467.920 -1.33805 25468.660 -1.33763 25469.580 -1.33664 25470.690 -1.33599 25471.430 -1.33516 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�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/ab5c5.051.xmu����������������������������������������������0000644�0001750�0001750�00000026363�10150743044�021162� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 09-Aug-93 19:21:36 E- ENERGY=2.584GEV # AgBr0.5Cl0.5, Ag edge, 50 K # 2-SI311 HC/2D= 3786.185 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0=25514.0 NREG= 3 NPTS= 331 NSCLRS= 2 EF= .0 # SRB= -208.6 -68.3 30.0 1234.4 # DEL= 20.039 .928 .070K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I # GAINS 8 8 # OFFSETS 50523 40071 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 25305.250 -1.31496 25325.330 -1.33618 25345.450 -1.33944 25365.590 -1.34266 25385.400 -1.34532 25405.430 -1.34722 25425.670 -1.34813 25445.580 -1.34578 25446.500 -1.34626 25447.610 -1.34617 25448.350 -1.34603 25449.270 -1.34619 25450.380 -1.34590 25451.120 -1.34584 25452.040 -1.34563 25452.960 -1.34541 25453.880 -1.34486 25454.810 -1.34463 25455.730 -1.34437 25456.650 -1.34385 25457.580 -1.34374 25458.500 -1.34348 25459.420 -1.34277 25460.350 -1.34245 25461.270 -1.34190 25462.190 -1.34143 25463.120 -1.34126 25464.040 -1.34057 25464.960 -1.34058 25465.890 -1.34016 25466.810 -1.33965 25467.920 -1.33874 25468.660 -1.33839 25469.580 -1.33753 25470.690 -1.33673 25471.430 -1.33616 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�����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/README�����������������������������������������������������0000644�0001750�0001750�00000013654�10150743044�020103� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������This directory contains the crystallographic data for Silver Bromide along with a transmission scan of a solid solution of AgBr and AgCl taken at 20, 50, and 80 Kelvin at beamline X11A at the NSLS. These data were taken from Bruce's master class course using the old versions of the codes at http://leonardo.phys.washington.edu/~ravel/course/ This is sufficient information to begin a fitting project for solid solution sample. In this readme file, I'll write steps to take to work through this example. You should not consider this to be a recipe -- at each step you should play around with the setting in both Athena and Artemis to understand fully these data. These data are mixture of AgBr and AgCl. Thus we expect to find both Br and Cl atoms in the first coordination shell. We will, therefore need to include information from Feff for both kinds of scatterers in the fit. 1. Fire up Athena. Import all the data. Find good background removal and Fourier transform parameters for each data set. Align the data. Make merged spectra at each temperature. 2. Save the project and export the chi(k) files (if necessary) a. If you are using a version of Artemis that can read the Athena project file, then it is unnecessary to save the chi(k) files. b. If you are using a version of Artemis which cannot read Athena project files, then you will need to save the chi(k) by selecting the correct group in the Athena groups list and then selecting "Save as chi(k)" form the File menu. 3. Fire up Artemis. 4. Import the chi(k) data for the 20 Kelvin data. a. If you are using a version of Artemis that can read the Athena project file, verify that you are still happy with the Fourier transform parameters. b. If you are using a version of Artemis which cannot read Athena project files, set the Fourier transform and fit range parameters to sensible values. 5. Import the crystallographic data contained in the file AgBr.inp. Run Atoms. Verify that the Feff input data is reasonable, then run Feff. 6. When the path selection dialog comes up, choose to import only the first path. 7. Import the crystallographic data contained in the file AgBr.inp for a second time. This will create a second Feff branch in the Data and Paths List. 8. Click on the first Feff calculation in the Data and Paths List. Select "Rename this Feff calculation" from the Theory menu. At the prompt enter "AgBr". Do the same for the second Feff entry, this time calling it "AgCl". This step is not necessary, but makes your project much easier to read. 9. Edit the atoms data, replacing the Br atom with a Cl atoms. If you know the AgCl lattice constant, change that as well. If you do not know the AgCl lattice constant, leave it untouched. That will result in Feff input data that is incorrect (the AgCl lattice constant is considerably smaller than the AgBr constant). However, the Feff calculation should be close enough that we can begin to analyze the data. It is common in doing EXAFS analysis that we do not know best structure to use in Feff a priori. It is necessary then to start somewhere reasonable and see where the fit takes us. It is in that spirit that will use the AgBr lattice constant for the Cl part of the fit. 10. Run Atoms. Verify that the Feff input data is reasonable, then run Feff. 11. When the path selection dialog comes up, choose to import only the first path. 12. When the second Feff calculation was started, a second set of automatically generated parameters were inserted into the GDS page. In this fit, we will use a single amplitude term and a single E0 parameter for both kinds of scatterer. So discard the parameters amp_1 and enot_1 from the GDS page. Edit the Cl scatterer path to use the same S02 and E0 parameters as the Br path. 13. Since the distance to the Br and Cl atoms might be different, we should have separate parameters fir delta R for the two paths. You can use the ones that were automatically generated or you might edit them to have more mnemonic names, such as "dr_br" and "dr_cl". 14. Similarly we should have separate sigma^2 parameters for the two kinds of scatterers. You might again choose mnemonic names, such as "ss_br". 15. Now we need to consider the fact that the first coordination shell contains a mixture of Br and Cl. This sample was, ostensibly a 50/50 mixture. On the GDS page create a new parameter called "x", assign it a value of 0.5, and make it a set parameter. Now click on the Br scatterer. Edit its S02 path parameter to read "amp*x". (That assumes that the amplitude parameter is called "amp".) Next edit the S02 path parameter for the Cl scatterer so that it reads "amp * (1-x)". Do you see how this accomplishes the chore of populating the first shell with equal quantities of Br and Cl? 16. Run the fit. How does it look? Are the parameters reasonable? You should see that the delta R for Br is slightly negative. That is reasonable given that these data are at 20K and the crystallographic data were for room temperature. The delta R for the Cl scatterer should be considerably more negative. This too is reasonable since we used the AgBr lattice constant in the AbCl Feff calculation, which we knew to be too large. 17. How could you use this fitting model to measure the populations in the first shell? The answer should involve only one mouse click before hitting the big green button. This strategy of using a mixing parameter as a set or guess parameter is a common one for situations that require two or more Feff calculations. The mixing parameter is a convenient way of correctly mixing the contributions of different scatterers in a heterogeneous environment or in a situation involving multiple crystallographic sites for the absorber. ������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/ab5c5.080.xmu����������������������������������������������0000644�0001750�0001750�00000025710�10150743044�021157� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 09-Aug-93 12:16:55 E- ENERGY=2.584GEV # AgBr.5Cl.5, Ag edge, 80 K # 2-SI311 HC/2D= 3786.185 STPDEG=6400. STPMMZ= 40. FOCUS=F TRANSLT=F # E0=25514.0 NREG= 3 NPTS= 323 NSCLRS= 2 EF= .0 # SRB= -201.2 -60.9 30.0 1234.4 # DEL= 20.039 .928 .070K # SEC= 1.000 1.000 1.000 # DETECTORSI0 I # GAINS 8 8 # OFFSETS 50573 40089 # nsls 0.2p, Bruce Ravel TR mode # ---------------------------------------------------------------- # energy xmu 25312.730 -1.30688 25332.820 -1.33614 25352.950 -1.33898 25372.920 -1.34206 25393.120 -1.34448 25412.970 -1.34601 25433.230 -1.34595 25453.140 -1.34352 25453.880 -1.34375 25454.810 -1.34318 25455.730 -1.34317 25456.650 -1.34310 25457.580 -1.34246 25458.500 -1.34253 25459.420 -1.34183 25460.350 -1.34171 25461.270 -1.34078 25462.190 -1.34069 25463.120 -1.34021 25464.220 -1.33958 25465.150 -1.33926 25466.070 -1.33808 25467.000 -1.33771 25467.920 -1.33726 25468.850 -1.33687 25469.770 -1.33588 25470.690 -1.33554 25471.620 -1.33479 25472.540 -1.33395 25473.460 -1.33282 25474.390 -1.33177 25475.500 -1.33035 25476.240 -1.32961 25477.160 -1.32841 25478.270 -1.32671 25479.010 -1.32611 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-0.32747 26563.800 -0.33008 26572.660 -0.33351 26581.520 -0.33598 26590.590 -0.33993 26599.470 -0.34229 26608.550 -0.34560 26617.640 -0.34905 26626.730 -0.35154 26636.040 -0.35504 26644.940 -0.35753 26654.260 -0.36133 26663.380 -0.36459 26672.710 -0.36752 26682.050 -0.37021 26691.390 -0.37344 26700.740 -0.37589 26710.300 -0.37924 26719.660 -0.38279 26729.230 -0.38563 26738.810 -0.38867 26748.400 -0.39231 ��������������������������������������������������������horae-071~svn536/examples/artemis/AgBrCl/ab5c5.081.xmu����������������������������������������������0000644�0001750�0001750�00000025710�10150743044�021160� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# TR: NSLS/X11 EDC-5.02 09-Aug-93 12:31:13 E- ENERGY=2.584GEV # AgBr.5Cl.5, Ag edge, 80 K # 2-SI311 HC/2D= 3786.185 STPDEG=6400. STPMMZ= 40. 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�segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������title name: MnO title formula: MnO title sites: Mn1,O1 title refer1: wyckoff 1,III,88 title refer2: title schoen: title notes1: salt, halite space f m 3 m a = 4.4448 alpha= 90 rmax = 6.00 core = Mn1 atom Mn 0.00000 0.00000 0.00000 Mn1 O 0.50000 0.50000 0.50000 O1 ------ ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/restraint/mno.chi�������������������������������������������������0000644�0001750�0001750�00000017232�10103452650�021414� 0����������������������������������������������������������������������������������������������������ustar 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-0.21638549E-02 11.400000 -0.20284700E-02 11.450000 -0.16120028E-02 11.500000 -0.50775150E-03 11.550000 0.57645271E-03 11.600000 0.11940050E-02 11.650000 0.13751363E-02 11.700000 0.88551182E-03 11.750000 0.16820751E-03 11.800000 -0.40446985E-03 11.850000 -0.57783708E-03 11.900000 -0.28093070E-03 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/�������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�017104� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/��������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�020015� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/yybco.prj�����������������������������������������������0000644�0001750�0001750�00000656170�10103452650�021644� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 2002.08.07 # This file created at 13:48:10 on 7 August, 2002 $old_group = 'yybco_010'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_011'; @args = 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(yybco_011.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_012'; @args = 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(yybco_012.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_100'; @args = 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(yybco_100.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_101'; @args = 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(yybco_101.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_102'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0.61','bkg_fixstep',undef,'bkg_int','-0.65896273165611','bkg_kw',1,'bkg_nc0','5.64958465694097','bkg_nc1','-0.000874779562732884','bkg_nc2','1.91659724518882e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000185510537034094','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1277','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(yybco_011.it)','detectors',[],'en_str','yybco_102.energy','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',4,'mu_str','ln((yybco_102.i0) / (yybco_102.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_200'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0.66','bkg_fixstep',undef,'bkg_int','-0.833656656915483','bkg_kw',1,'bkg_nc0','4.99658300523486','bkg_nc1','-0.000801558303189615','bkg_nc2','1.72535523083704e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000173644475733027','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1389','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(yybco_011.it)','detectors',[],'en_str','yybco_200.energy','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',5,'mu_str','ln((yybco_200.i0) / (yybco_200.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_201'; @args = 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(yybco_201.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_202'; @args = 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(yybco_202.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_300'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0.63','bkg_fixstep',undef,'bkg_int','-0.928939553818876','bkg_kw',1,'bkg_nc0','5.49228862108394','bkg_nc1','-0.000848678743136582','bkg_nc2','1.83658143813314e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000167394401793258','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1442','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(yybco_011.it)','detectors',[],'en_str','yybco_300.energy','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',8,'mu_str','ln((yybco_300.i0) / (yybco_300.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_301'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0.76','bkg_fixstep',undef,'bkg_int','-0.684378843395717','bkg_kw',1,'bkg_nc0','8.10184239686753','bkg_nc1','-0.00113752840489465','bkg_nc2','2.63276600441503e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000181634676265537','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1418','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(yybco_011.it)','detectors',[],'en_str','yybco_301.energy','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',9,'mu_str','ln((yybco_301.i0) / (yybco_301.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'yybco_302'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0.79','bkg_fixstep',undef,'bkg_int','-0.53824538992547','bkg_kw',1,'bkg_nc0','8.52147568992002','bkg_nc1','-0.001187248429979','bkg_nc2','2.77636930728823e-08','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','-0.000190577790142908','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1372','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(yybco_011.it)','detectors',[],'en_str','yybco_302.energy','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',10,'mu_str','ln((yybco_302.i0) / (yybco_302.it))','not_data','0','numerator','(yybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'y100'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','0','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1279','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',12,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.100 (yybco_100)','** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.101 (yybco_101)','** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.102 (yybco_102)']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'y300'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','17039.039','bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1742.53','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.3','bkg_slope','0','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','21.991','bkg_spl2e','1842.524','bkg_stan','None','bkg_step','0.1442','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',15,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',14,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.300 (yybco_300)','** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.301 (yybco_301)','** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.302 (yybco_302)']); @x = 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[record] # create object and set arrays in ifeffit @journal = (); %plot_features = ('k_w' => 1,'kmin' => '0','markersize' => 2,'q_pha' => '','e_marked' => 'n','r_pha' => '','k_win' => '','e_der' => '','e_mu' => 'm','qmax' => 15,'xanes' => '0','e_post' => '','grid' => 'grey82','rmax' => 6,'q_re' => 'r','qmin' => '0','c0' => 'blue','r_re' => '','c1' => 'red','rmin' => '0','c2' => 'green4','c3' => 'darkviolet','e_pre' => '','c4' => 'darkorange','c5' => 'brown','c6' => 'deeppink','c7' => 'gold','q_env' => '','c8' => 'cyan3','emax' => 1000,'c9' => 'yellowgreen','e_norm' => 'n','e_mu0' => 'z','q_marked' => 'qr','q_win' => '','markercolor' => 'orange2','r_env' => '','emin' => -200,'r_win' => '','marker' => 9,'q_im' => '','r_marked' => 'rm','q_mag' => '','r_im' => '','bg' => 'white','showmarkers' => 1,'k_marked' => 1,'r_mag' => 'm','fg' => 'black','kmax' => 22); 1; #Local Variables: # truncate-lines: t # End: ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal2ybco.prj��������������������������������������������0000644�0001750�0001750�00000433244�10103452650�022207� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 2002.08.07 # This file created at 14:08:12 on 7 August, 2002 $old_group = 'bal2ybco_010'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','0','bkg_int','17.5313554932586','bkg_kw',1,'bkg_nc0','56.0954010921861','bkg_nc1','-0.0164389380761705','bkg_nc2','1.21474518748845e-06','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00283493679125987','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4741','bkg_win','kaiser-bessel','bkg_z','H','deg_emax','6008.30665','deg_emin',5723,'deg_tol','0.0474','denominator','(bal2ybco_010.it)','detectors',[],'en_str','bal2ybco_010.energy','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',-1,'mu_str','ln((bal2ybco_010.i0) / (bal2ybco_010.it))','not_data','0','numerator','(bal2ybco_010.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_011'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','0.00','bkg_fixstep',undef,'bkg_int','17.5259532044158','bkg_kw',1,'bkg_nc0','56.5018027323681','bkg_nc1','-0.0165775834338268','bkg_nc2','1.22660491068557e-06','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00283385301592035','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4745','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal2ybco_011.it)','detectors',[],'en_str','bal2ybco_011.energy','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line','0','mu_str','ln((bal2ybco_011.i0) / (bal2ybco_011.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_012'; @args = 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(bal2ybco_012.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_100'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','0.02','bkg_fixstep',undef,'bkg_int','17.7384813314318','bkg_kw',1,'bkg_nc0','54.6338274838143','bkg_nc1','-0.0159150951073269','bkg_nc2','1.16812319564831e-06','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00286906582942533','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4648','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal2ybco_011.it)','detectors',[],'en_str','bal2ybco_100.energy','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',2,'mu_str','ln((bal2ybco_100.i0) / (bal2ybco_100.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_101'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_102'; @args = 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(bal2ybco_102.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_200'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','-0.96','bkg_fixstep',undef,'bkg_int','16.9738833943241','bkg_kw',1,'bkg_nc0','31.8759948396722','bkg_nc1','-0.0080721628222858','bkg_nc2','4.92127508138307e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00273281086517617','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4406','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal2ybco_011.it)','detectors',[],'en_str','bal2ybco_200.energy','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',5,'mu_str','ln((bal2ybco_200.i0) / (bal2ybco_200.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_201'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_202'; @args = 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(bal2ybco_202.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_300'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','-1.78','bkg_fixstep',undef,'bkg_int','17.090130908878','bkg_kw',1,'bkg_nc0','32.9384515960595','bkg_nc1','-0.00843676204970074','bkg_nc2','5.2307040901472e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00275626260178801','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4454','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal2ybco_011.it)','detectors',[],'en_str','bal2ybco_300.energy','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',8,'mu_str','ln((bal2ybco_300.i0) / (bal2ybco_300.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_301'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','-1.91','bkg_fixstep',undef,'bkg_int','16.9809730783967','bkg_kw',1,'bkg_nc0','45.7332950725127','bkg_nc1','-0.0128574454966055','bkg_nc2','9.04898910644545e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00273778476498964','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4623','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal2ybco_011.it)','detectors',[],'en_str','bal2ybco_301.energy','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',9,'mu_str','ln((bal2ybco_301.i0) / (bal2ybco_301.it))','not_data','0','numerator','(bal2ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2ybco_302'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2_010'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','0','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4741','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',11,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k 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[record] # create object and set arrays in ifeffit $old_group = 'bal2_100'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','0','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4648','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',12,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.100 (bal2ybco_100)','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.101 (bal2ybco_101)','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.102 (bal2ybco_102)']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal2_200'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',5623,'bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','282.81','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','0','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.5','bkg_spl2e','343.851','bkg_stan','None','bkg_step','0.4406','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax','8.5','fft_kmin','1.662','fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',13,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.200 (bal2ybco_200)','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.201 (bal2ybco_201)','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.202 (bal2ybco_202)']); @x = 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space of:','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.300 (bal2ybco_300)','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.301 (bal2ybco_301)','** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.302 (bal2ybco_302)']); @x = 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[record] # create object and set arrays in ifeffit @journal = (); %plot_features = ('k_w' => 1,'kmin' => '0','markersize' => 2,'q_pha' => '','e_marked' => 'n','r_pha' => '','k_win' => '','e_der' => '','e_mu' => 'm','qmax' => 15,'xanes' => '0','e_post' => '','grid' => 'grey82','rmax' => 6,'q_re' => 'r','qmin' => '0','c0' => 'blue','r_re' => '','c1' => 'red','rmin' => '0','c2' => 'green4','c3' => 'darkviolet','e_pre' => '','c4' => 'darkorange','c5' => 'brown','c6' => 'deeppink','c7' => 'gold','q_env' => '','c8' => 'cyan3','emax' => 400,'c9' => 'yellowgreen','e_norm' => '','e_mu0' => 'z','q_marked' => 'qr','q_win' => '','markercolor' => 'orange2','r_env' => '','emin' => -200,'r_win' => '','marker' => 9,'q_im' => '','r_marked' => 'rm','q_mag' => '','r_im' => '','bg' => 'white','showmarkers' => 1,'k_marked' => 1,'r_mag' => 'm','fg' => 'black','kmax' => 15); 1; #Local Variables: # truncate-lines: t # End: ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal3ybco.prj��������������������������������������������0000644�0001750�0001750�00000435744�10103452650�022217� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 2002.08.07 # This file created at 13:56:55 on 7 August, 2002 $old_group = 'bal3ybco_010'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_011'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_012'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_100'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','5243.176','bkg_eshift','-0.36','bkg_fixstep',undef,'bkg_int','18.1194809794289','bkg_kw',1,'bkg_nc0','7.38506489241314','bkg_nc1','0.000857055856357168','bkg_nc2','-3.35112246994633e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','283.3','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00313718109827234','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.763','bkg_spl2e','363.153','bkg_stan','None','bkg_step','0.9967','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal3ybco_011.it)','detectors',[],'en_str','bal3ybco_100.energy','fft_dk',2,'fft_edge','K','fft_kmax',9,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',2,'mu_str','ln((bal3ybco_100.i0) / (bal3ybco_100.it))','not_data','0','numerator','(bal3ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_101'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','5243.176','bkg_eshift','-0.47','bkg_fixstep',undef,'bkg_int','18.0219740288518','bkg_kw',1,'bkg_nc0','6.0056949134178','bkg_nc1','0.00137508441017016','bkg_nc2','-3.83701802273202e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','283.3','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00311815677971067','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.763','bkg_spl2e','363.153','bkg_stan','None','bkg_step','0.9961','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal3ybco_011.it)','detectors',[],'en_str','bal3ybco_101.energy','fft_dk',2,'fft_edge','K','fft_kmax',9,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',3,'mu_str','ln((bal3ybco_101.i0) / 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_102'; @args = 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(bal3ybco_102.it))','not_data','0','numerator','(bal3ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_200'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','5243.176','bkg_eshift','-0.79','bkg_fixstep',undef,'bkg_int','18.3512050414918','bkg_kw',1,'bkg_nc0','58.8123268660973','bkg_nc1','-0.0180612806396181','bkg_nc2','1.40390983174184e-06','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','283.3','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00318862311741366','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.763','bkg_spl2e','363.153','bkg_stan','None','bkg_step','1.0654','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal3ybco_011.it)','detectors',[],'en_str','bal3ybco_200.energy','fft_dk',2,'fft_edge','K','fft_kmax',9,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',5,'mu_str','ln((bal3ybco_200.i0) / (bal3ybco_200.it))','not_data','0','numerator','(bal3ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_201'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_202'; @args = 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(bal3ybco_202.it))','not_data','0','numerator','(bal3ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_300'; @args = ('bft_dr','0.5','bft_rmax',3,'bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0','5243.176','bkg_eshift','-1.50','bkg_fixstep',undef,'bkg_int','18.1080771987578','bkg_kw',1,'bkg_nc0','-11.7975076410025','bkg_nc1','0.00793840523009096','bkg_nc2','-9.88498831441437e-07','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','283.3','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg','1.5','bkg_slope','-0.00313692777224024','bkg_spl1',1,'bkg_spl1e','3.810','bkg_spl2','9.763','bkg_spl2e','363.153','bkg_stan','None','bkg_step','0.9913','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','(bal3ybco_011.it)','detectors',[],'en_str','bal3ybco_300.energy','fft_dk',2,'fft_edge','K','fft_kmax',9,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi','0','is_diff','0','is_merge','0','is_nor','0','is_qsp','0','is_raw',1,'is_rec','0','is_rsp','0','is_xmu',1,'line',8,'mu_str','ln((bal3ybco_300.i0) / (bal3ybco_300.it))','not_data','0','numerator','(bal3ybco_011.i0)','plot_scale',1,'plot_yoffset','0','titles',[]); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_301'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'bal3ybco_302'; @args = 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[record] # create object and set arrays in ifeffit @journal = (); %plot_features = ('k_w' => 1,'kmin' => '0','markersize' => 2,'q_pha' => '','e_marked' => 'n','r_pha' => '','k_win' => '','e_der' => '','e_mu' => 'm','qmax' => 15,'xanes' => '0','e_post' => '','grid' => 'grey82','rmax' => 6,'q_re' => 'r','qmin' => '0','c0' => 'blue','r_re' => '','c1' => 'red','rmin' => '0','c2' => 'green4','c3' => 'darkviolet','e_pre' => '','c4' => 'darkorange','c5' => 'brown','c6' => 'deeppink','c7' => 'gold','q_env' => '','c8' => 'cyan3','emax' => 500,'c9' => 'yellowgreen','e_norm' => 'n','e_mu0' => 'z','q_marked' => 'qr','q_win' => '','markercolor' => 'orange2','r_env' => '','emin' => -200,'r_win' => '','marker' => 9,'q_im' => '','r_marked' => 'rm','q_mag' => '','r_im' => '','bg' => 'white','showmarkers' => 1,'k_marked' => 1,'r_mag' => 'm','fg' => 'black','kmax' => 15); 1; #Local Variables: # truncate-lines: t # End: ����������������������������horae-071~svn536/examples/artemis/ybco/data/cu010.chi�����������������������������������������������0000644�0001750�0001750�00000033661�10103452650�021311� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.010 (cuybco_010) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.011 (cuybco_011) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.012 (cuybco_012) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 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0.25738188E-03 10.350000 -0.67503947E-02 0.70006878E-04 10.400000 -0.43639196E-02 0.64198060E-04 10.450000 -0.16909436E-02 0.68239874E-04 10.500000 0.16199364E-02 0.19490250E-03 10.550000 0.45290766E-02 0.25145662E-03 10.600000 0.60708829E-02 0.73413508E-04 10.650000 0.72595050E-02 0.15386157E-03 10.700000 0.79688316E-02 0.30298958E-03 10.750000 0.79290182E-02 0.31302514E-03 10.800000 0.66904055E-02 0.46854794E-03 10.850000 0.46029806E-02 0.49465165E-03 10.900000 0.17603110E-02 0.40618769E-03 10.950000 -0.16893578E-02 0.29106423E-03 11.000000 -0.46021135E-02 0.44896899E-03 11.050000 -0.59239281E-02 0.50688054E-03 11.100000 -0.54352101E-02 0.25958223E-03 11.150000 -0.49263433E-02 0.32252639E-03 11.200000 -0.30349262E-02 0.30830470E-03 11.250000 0.94197585E-05 0.54823514E-04 11.300000 0.27383179E-02 0.19298891E-03 11.350000 0.39951546E-02 0.92720897E-04 11.400000 0.37945163E-02 0.18498653E-03 11.450000 0.28985513E-02 0.51460490E-03 11.500000 0.34495453E-02 0.47611987E-03 11.550000 0.42424291E-02 0.51785944E-03 11.600000 0.43426080E-02 0.63002809E-03 11.650000 0.32451734E-02 0.61627410E-03 11.700000 0.30819861E-02 0.66475204E-03 11.750000 0.33391358E-02 0.76072975E-03 11.800000 0.26226965E-02 0.81959721E-03 11.850000 0.13264963E-02 0.73246858E-03 11.900000 -0.14035334E-02 0.62848860E-03 11.950000 -0.53951779E-02 0.61850941E-03 12.000000 -0.83406542E-02 0.27344359E-03 12.050000 -0.91970549E-02 0.25936933E-04 12.100000 -0.86047569E-02 0.23176029E-03 12.150000 -0.82810258E-02 0.39253185E-03 12.200000 -0.66257917E-02 0.42204077E-03 12.250000 -0.47102473E-02 0.45088953E-03 12.300000 -0.33296184E-02 0.55013699E-03 12.350000 -0.90639532E-03 0.43103742E-03 12.400000 0.14401739E-02 0.32876364E-03 12.450000 0.28612383E-02 0.31323784E-03 12.500000 0.27546385E-02 0.20022296E-03 12.550000 0.18679827E-02 0.13687500E-03 12.600000 0.90515174E-03 0.11167108E-03 12.650000 0.55372229E-03 0.33805580E-04 12.700000 0.14488981E-02 0.14655480E-03 12.750000 0.25777540E-02 0.33312256E-03 12.800000 0.32827221E-02 0.39502531E-03 12.850000 0.35120380E-02 0.23954492E-03 12.900000 0.32298185E-02 0.12676944E-03 12.950000 0.24807297E-02 0.11953795E-03 13.000000 0.13333569E-02 0.12540361E-03 13.050000 -0.50388506E-03 0.92579219E-04 13.100000 -0.19159592E-02 0.30111919E-03 13.150000 -0.23368038E-02 0.25645530E-03 13.200000 -0.26452059E-02 0.11701632E-03 13.250000 -0.23700336E-02 0.12196043E-03 13.300000 -0.15667608E-02 0.35024138E-03 13.350000 -0.63479622E-03 0.52926212E-03 13.400000 -0.67269118E-03 0.45070574E-03 13.450000 -0.74894019E-03 0.39221208E-03 13.500000 0.13496009E-03 0.51981548E-03 13.550000 0.22588571E-02 0.34220321E-03 13.600000 0.39690395E-02 0.11301448E-03 13.650000 0.49218660E-02 0.22537239E-03 13.700000 0.58821375E-02 0.31065937E-03 13.750000 0.66718238E-02 0.47489476E-03 13.800000 0.65331745E-02 0.96036064E-03 13.850000 0.49856962E-02 0.10648707E-02 13.900000 0.32039737E-02 0.13146275E-02 13.950000 0.14118628E-02 0.16700723E-02 �������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/cu100.chi�����������������������������������������������0000644�0001750�0001750�00000033661�10103452650�021311� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.100 (cuybco_100) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.101 (cuybco_101) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.102 (cuybco_102) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 -0.72149137 0.16697411E-02 0.60000000 -0.67738749 0.34642779E-02 0.65000000 -0.61707152 0.15329094E-02 0.70000000 -0.58195291 0.14255162E-02 0.75000000 -0.53949300 0.14335524E-02 0.80000000 -0.48939598 0.11657939E-02 0.85000000 -0.44096992 0.82315040E-03 0.90000000 -0.39319336 0.75185644E-03 0.95000000 -0.34367680 0.94060571E-03 1.0000000 -0.28759723 0.98752519E-03 1.0500000 -0.23078695 0.63310219E-03 1.1000000 -0.17538972 0.31387151E-03 1.1500000 -0.11619447 0.26780666E-03 1.2000000 -0.48801845E-01 0.15792953E-03 1.2500000 0.17639772E-01 0.36892571E-03 1.3000000 0.91198631E-01 0.21763090E-03 1.3500000 0.15783741 0.16580083E-03 1.4000000 0.20765458 0.43657338E-03 1.4500000 0.24519757 0.40382256E-03 1.5000000 0.25835355 0.30501018E-03 1.5500000 0.25260771 0.33002337E-03 1.6000000 0.23105843 0.37439366E-03 1.6500000 0.20782539 0.31620149E-03 1.7000000 0.17999787 0.13239511E-03 1.7500000 0.15812736 0.25770605E-03 1.8000000 0.14404514 0.24853530E-03 1.8500000 0.14078197 0.32225905E-03 1.9000000 0.14068121 0.37122480E-03 1.9500000 0.13446398 0.50511672E-03 2.0000000 0.10889317 0.53050373E-03 2.0500000 0.78455085E-01 0.55069383E-03 2.1000000 0.45383125E-01 0.50534261E-03 2.1500000 0.26781942E-01 0.57803928E-03 2.2000000 0.19496893E-01 0.66858508E-03 2.2500000 0.21090755E-01 0.59653307E-03 2.3000000 0.28100997E-01 0.61636464E-03 2.3500000 0.36032385E-01 0.87810029E-04 2.4000000 0.38256590E-01 0.27012251E-03 2.4500000 0.32235702E-01 0.13314046E-03 2.5000000 0.17847328E-01 0.45987981E-03 2.5500000 0.23938085E-02 0.12366933E-03 2.6000000 -0.11641019E-01 0.10438087E-03 2.6500000 -0.23027262E-01 0.31212644E-03 2.7000000 -0.32467885E-01 0.42644482E-03 2.7500000 -0.41396349E-01 0.44667247E-04 2.8000000 -0.53622606E-01 0.25501309E-03 2.8500000 -0.71013119E-01 0.17877710E-03 2.9000000 -0.91004749E-01 0.37540341E-03 2.9500000 -0.11024420 0.35807557E-03 3.0000000 -0.12479352 0.31746872E-03 3.0500000 -0.13367322 0.25959520E-03 3.1000000 -0.13697666 0.25256989E-03 3.1500000 -0.13742470 0.22471463E-03 3.2000000 -0.13613734 0.22129696E-03 3.2500000 -0.13337609 0.33208168E-03 3.3000000 -0.12641421 0.37650523E-03 3.3500000 -0.11354200 0.29127298E-03 3.4000000 -0.94940170E-01 0.39358551E-03 3.4500000 -0.72623175E-01 0.38722044E-03 3.5000000 -0.48733800E-01 0.78948260E-04 3.5500000 -0.23724199E-01 0.98371014E-04 3.6000000 0.17897914E-02 0.22196358E-03 3.6500000 0.27094353E-01 0.24292598E-03 3.7000000 0.48289986E-01 0.13569667E-03 3.7500000 0.63569341E-01 0.21945065E-03 3.8000000 0.71845907E-01 0.11309344E-03 3.8500000 0.75972278E-01 0.10515846E-03 3.9000000 0.77349430E-01 0.12839921E-03 3.9500000 0.76955234E-01 0.22137180E-03 4.0000000 0.74449823E-01 0.16099835E-03 4.0500000 0.69996126E-01 0.22416413E-03 4.1000000 0.63947771E-01 0.10025846E-03 4.1500000 0.57268997E-01 0.19604542E-03 4.2000000 0.50677060E-01 0.29069131E-03 4.2500000 0.44821096E-01 0.13735667E-03 4.3000000 0.39707087E-01 0.22233388E-03 4.3500000 0.35786015E-01 0.18394506E-03 4.4000000 0.33874039E-01 0.16719620E-03 4.4500000 0.34686187E-01 0.19202288E-03 4.5000000 0.37692817E-01 0.24938304E-03 4.5500000 0.41179947E-01 0.28285805E-03 4.6000000 0.44156386E-01 0.42381752E-03 4.6500000 0.45502392E-01 0.41988109E-03 4.7000000 0.44019591E-01 0.28006079E-03 4.7500000 0.38949792E-01 0.65610632E-04 4.8000000 0.29904308E-01 0.15332319E-03 4.8500000 0.16857129E-01 0.12661934E-03 4.9000000 0.31512070E-02 0.18642844E-03 4.9500000 -0.10254647E-01 0.27046778E-03 5.0000000 -0.23261491E-01 0.35965151E-04 5.0500000 -0.33956935E-01 0.48341217E-04 5.1000000 -0.41362896E-01 0.29461130E-03 5.1500000 -0.44898244E-01 0.35164850E-03 5.2000000 -0.44705510E-01 0.21476265E-03 5.2500000 -0.41970820E-01 0.25125687E-03 5.3000000 -0.38200412E-01 0.36642883E-03 5.3500000 -0.35517451E-01 0.29008259E-03 5.4000000 -0.31198323E-01 0.34836878E-03 5.4500000 -0.24604181E-01 0.27448758E-03 5.5000000 -0.22388001E-01 0.88554764E-04 5.5500000 -0.21738589E-01 0.96481232E-04 5.6000000 -0.21060042E-01 0.37781563E-04 5.6500000 -0.20470320E-01 0.17957813E-03 5.7000000 -0.20096165E-01 0.91448239E-04 5.7500000 -0.19454437E-01 0.27126011E-03 5.8000000 -0.17486094E-01 0.35456728E-03 5.8500000 -0.13646710E-01 0.19344413E-03 5.9000000 -0.85251637E-02 0.96210286E-04 5.9500000 -0.33391788E-02 0.27236496E-03 6.0000000 0.19074725E-02 0.32930104E-03 6.0500000 0.61640125E-02 0.29002600E-03 6.1000000 0.83810659E-02 0.29617262E-03 6.1500000 0.84711861E-02 0.20905046E-03 6.2000000 0.80510566E-02 0.18133631E-03 6.2500000 0.87119899E-02 0.34695608E-03 6.3000000 0.12155212E-01 0.27604479E-03 6.3500000 0.13184006E-01 0.46217560E-03 6.4000000 0.14656679E-01 0.41702664E-03 6.4500000 0.33532744E-01 0.19248020E-03 6.5000000 0.31694452E-01 0.38602790E-03 6.5500000 0.15160097E-01 0.12878395E-03 6.6000000 0.12578305E-01 0.80693382E-04 6.6500000 0.10351682E-01 0.14335945E-03 6.7000000 0.68752738E-02 0.27701282E-03 6.7500000 0.28437214E-02 0.33159150E-03 6.8000000 -0.12076286E-02 0.13950085E-03 6.8500000 -0.46762542E-02 0.28651345E-04 6.9000000 -0.72251706E-02 0.11812636E-03 6.9500000 -0.89564115E-02 0.27513020E-03 7.0000000 -0.10584019E-01 0.14920918E-03 7.0500000 -0.12373549E-01 0.22706657E-03 7.1000000 -0.14213004E-01 0.14034478E-03 7.1500000 -0.15254494E-01 0.18820464E-03 7.2000000 -0.15094088E-01 0.49371527E-03 7.2500000 -0.13475603E-01 0.37084422E-03 7.3000000 -0.96137170E-02 0.24619842E-03 7.3500000 -0.51088229E-02 0.37832265E-03 7.4000000 -0.16153799E-02 0.29430926E-03 7.4500000 0.43575205E-03 0.37881404E-03 7.5000000 0.53529661E-03 0.32502984E-03 7.5500000 -0.78382615E-03 0.10840534E-03 7.6000000 -0.14936947E-02 0.21519411E-03 7.6500000 -0.21274839E-02 0.18664975E-03 7.7000000 -0.21254487E-02 0.10363539E-03 7.7500000 -0.52718466E-03 0.12569588E-03 7.8000000 0.27528618E-02 0.15102461E-03 7.8500000 0.65843853E-02 0.95281249E-04 7.9000000 0.96900974E-02 0.16887380E-03 7.9500000 0.11537218E-01 0.75585920E-04 8.0000000 0.11226111E-01 0.81674759E-04 8.0500000 0.87783664E-02 0.17712773E-03 8.1000000 0.54839777E-02 0.22638929E-03 8.1500000 0.23393646E-02 0.25698680E-03 8.2000000 0.13183981E-03 0.23545151E-03 8.2500000 -0.54584389E-03 0.37551499E-03 8.3000000 0.59193061E-03 0.54531724E-03 8.3500000 0.29503545E-02 0.53240145E-03 8.4000000 0.58027732E-02 0.25545617E-03 8.4500000 0.88859610E-02 0.23618965E-03 8.5000000 0.11615442E-01 0.34988271E-03 8.5500000 0.13135278E-01 0.43047566E-03 8.6000000 0.12057765E-01 0.22348020E-03 8.6500000 0.98892052E-02 0.18118406E-03 8.7000000 0.78269540E-02 0.24059601E-03 8.7500000 0.68492609E-02 0.21492196E-03 8.8000000 0.60605776E-02 0.27143486E-03 8.8500000 0.49732092E-02 0.29504137E-03 8.9000000 0.31124458E-02 0.13542568E-03 8.9500000 -0.61348819E-04 0.12060376E-03 9.0000000 -0.49454190E-02 0.18501283E-03 9.0500000 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10.300000 -0.84531731E-03 0.47734961E-04 10.350000 0.37176546E-03 0.13776574E-04 10.400000 0.20119023E-02 0.50591696E-04 10.450000 0.42741851E-02 0.60075896E-04 10.500000 0.61714401E-02 0.11969666E-03 10.550000 0.77455006E-02 0.13564117E-03 10.600000 0.91128786E-02 0.49555272E-04 10.650000 0.93211070E-02 0.52580283E-04 10.700000 0.84246972E-02 0.87945737E-04 10.750000 0.68481537E-02 0.54750895E-04 10.800000 0.56156998E-02 0.24058584E-03 10.850000 0.35246078E-02 0.23781118E-03 10.900000 0.59929184E-03 0.34234042E-03 10.950000 -0.25213577E-02 0.13074288E-03 11.000000 -0.50010484E-02 0.11307099E-03 11.050000 -0.67100094E-02 0.20532687E-03 11.100000 -0.75637329E-02 0.66110732E-05 11.150000 -0.71558474E-02 0.30299037E-03 11.200000 -0.61267222E-02 0.39425099E-03 11.250000 -0.49508595E-02 0.29134526E-03 11.300000 -0.40050749E-02 0.35281477E-03 11.350000 -0.39953023E-02 0.23037264E-03 11.400000 -0.44091200E-02 0.90353112E-04 11.450000 -0.44621961E-02 0.82925356E-04 11.500000 -0.38423648E-02 0.17566329E-03 11.550000 -0.24521146E-02 0.19460727E-03 11.600000 -0.78210946E-03 0.59842917E-04 11.650000 -0.14516826E-03 0.16919434E-03 11.700000 0.18325022E-03 0.10613254E-04 11.750000 0.58680853E-03 0.27434267E-03 11.800000 0.12015463E-02 0.31228631E-03 11.850000 0.11540569E-02 0.20770865E-03 11.900000 -0.31900194E-03 0.18396020E-03 11.950000 -0.29245899E-02 0.14255770E-03 12.000000 -0.43248256E-02 0.92205339E-04 12.050000 -0.42816075E-02 0.16433141E-03 12.100000 -0.30589530E-02 0.20786640E-03 12.150000 -0.14505647E-02 0.17377737E-03 12.200000 -0.48045011E-03 0.26093405E-03 12.250000 -0.26340924E-04 0.27236375E-03 12.300000 0.33027951E-03 0.80097966E-04 12.350000 0.10274824E-02 0.13296604E-03 12.400000 0.21706013E-02 0.20007398E-03 12.450000 0.33242034E-02 0.18739753E-03 12.500000 0.35293007E-02 0.14827603E-03 12.550000 0.30493369E-02 0.15874089E-03 12.600000 0.22257473E-02 0.35446020E-03 12.650000 0.15842267E-02 0.70755611E-04 12.700000 0.23059412E-02 0.18167804E-03 12.750000 0.28057678E-02 0.13046436E-03 12.800000 0.23396998E-02 0.14239470E-03 12.850000 0.15099077E-02 0.18248704E-03 12.900000 0.96797138E-03 0.16737835E-03 12.950000 0.64570811E-03 0.61448159E-04 13.000000 0.18348010E-03 0.23434021E-03 13.050000 -0.36433553E-03 0.34327509E-03 13.100000 -0.28557881E-03 0.22005078E-03 13.150000 0.63934236E-03 0.94142441E-04 13.200000 0.14780198E-02 0.26272795E-03 13.250000 0.24494219E-02 0.27757387E-03 13.300000 0.28393141E-02 0.25218240E-03 13.350000 0.16033598E-02 0.25883260E-03 13.400000 0.80558946E-03 0.20499750E-03 13.450000 0.31169343E-03 0.39071470E-04 13.500000 -0.20697095E-03 0.34748212E-03 13.550000 -0.41639082E-03 0.33409798E-03 13.600000 -0.72952910E-03 0.20301854E-03 13.650000 -0.80598480E-03 0.16312648E-03 13.700000 0.29591238E-03 0.18658317E-03 13.750000 0.11986401E-02 0.33923965E-03 13.800000 0.16556281E-02 0.46878699E-03 13.850000 0.18876047E-02 0.35559986E-03 13.900000 0.27536955E-02 0.39578148E-03 13.950000 0.40851104E-02 0.48693681E-03 �������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/y100.chi������������������������������������������������0000644�0001750�0001750�00000043443�10103452650�021151� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.100 (yybco_100) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.101 (yybco_101) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.102 (yybco_102) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.47354662 0.41010768 1.0000000 0.63465509 0.75524369E-01 1.0500000 0.41907225 0.88081651E-01 1.1000000 0.17924243 0.62975097E-01 1.1500000 0.34737267E-01 0.52048520E-01 1.2000000 -0.83967654E-01 0.42788619E-01 1.2500000 -0.17354141 0.34318025E-01 1.3000000 -0.23819744 0.27372891E-01 1.3500000 -0.28489684 0.20259279E-01 1.4000000 -0.31001367 0.12570209E-01 1.4500000 -0.31063088 0.63074797E-02 1.5000000 -0.28897768 0.26390133E-02 1.5500000 -0.24829889 0.50092620E-02 1.6000000 -0.19984236 0.68032813E-02 1.6500000 -0.14787025 0.77455787E-02 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0.83217109E-01 0.91262216E-03 4.2500000 0.46177745E-01 0.11933139E-02 4.3000000 0.79360955E-02 0.56923735E-03 4.3500000 -0.24131290E-01 0.85242397E-03 4.4000000 -0.50355265E-01 0.11912746E-02 4.4500000 -0.71301793E-01 0.15419385E-02 4.5000000 -0.85959406E-01 0.97432664E-03 4.5500000 -0.91843029E-01 0.51417129E-03 4.6000000 -0.90061342E-01 0.85847028E-03 4.6500000 -0.82700303E-01 0.62926939E-03 4.7000000 -0.72066108E-01 0.51181654E-03 4.7500000 -0.59152115E-01 0.73512953E-03 4.8000000 -0.45452512E-01 0.56095724E-03 4.8500000 -0.33898585E-01 0.32103648E-03 4.9000000 -0.23144308E-01 0.59079014E-03 4.9500000 -0.14552564E-01 0.84699170E-03 5.0000000 -0.98973075E-02 0.36129978E-03 5.0500000 -0.91827470E-02 0.88258000E-03 5.1000000 -0.10052031E-01 0.61021924E-03 5.1500000 -0.97531853E-02 0.12691685E-02 5.2000000 -0.58975541E-02 0.10202523E-02 5.2500000 0.82719950E-03 0.84123246E-03 5.3000000 0.90205655E-02 0.11234657E-02 5.3500000 0.16932923E-01 0.98341288E-03 5.4000000 0.25322834E-01 0.26207358E-03 5.4500000 0.32887831E-01 0.20779525E-03 5.5000000 0.38895915E-01 0.11152882E-02 5.5500000 0.43850550E-01 0.14160684E-02 5.6000000 0.42825890E-01 0.12633080E-02 5.6500000 0.35339193E-01 0.20610571E-03 5.7000000 0.23515330E-01 0.81490661E-03 5.7500000 0.12482091E-01 0.33912357E-03 5.8000000 0.40446869E-02 0.99700646E-03 5.8500000 -0.16144606E-02 0.88371118E-03 5.9000000 -0.55754086E-02 0.94841761E-03 5.9500000 -0.79637592E-02 0.55456333E-03 6.0000000 -0.91505856E-02 0.77395184E-04 6.0500000 -0.92332078E-02 0.52217841E-03 6.1000000 -0.60527399E-02 0.72787675E-03 6.1500000 -0.78612180E-03 0.97125197E-03 6.2000000 0.55267982E-02 0.14878024E-02 6.2500000 0.14046686E-01 0.13973023E-02 6.3000000 0.19540357E-01 0.10466744E-02 6.3500000 0.20491328E-01 0.79394764E-03 6.4000000 0.17870814E-01 0.57815172E-03 6.4500000 0.11651510E-01 0.44659917E-03 6.5000000 0.30490081E-02 0.38910518E-03 6.5500000 -0.61856324E-02 0.72459390E-03 6.6000000 -0.13044562E-01 0.31771036E-03 6.6500000 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0.12384227E-02 7.9000000 -0.29246234E-01 0.76816706E-03 7.9500000 -0.30094084E-01 0.59394249E-03 8.0000000 -0.31995259E-01 0.39898900E-03 8.0500000 -0.32248396E-01 0.34206070E-03 8.1000000 -0.29382447E-01 0.77096034E-03 8.1500000 -0.22839810E-01 0.60344104E-03 8.2000000 -0.13212995E-01 0.54867652E-03 8.2500000 -0.26015848E-02 0.84855837E-03 8.3000000 0.66874934E-02 0.60431735E-03 8.3500000 0.13064364E-01 0.13939301E-02 8.4000000 0.16517802E-01 0.10066745E-02 8.4500000 0.17238034E-01 0.14895057E-03 8.5000000 0.15603572E-01 0.27940702E-03 8.5500000 0.15166268E-01 0.29097364E-03 8.6000000 0.16509528E-01 0.70928899E-03 8.6500000 0.18772093E-01 0.10379690E-02 8.7000000 0.19231359E-01 0.97514782E-03 8.7500000 0.17772546E-01 0.76750506E-03 8.8000000 0.13671724E-01 0.37963829E-03 8.8500000 0.55808132E-02 0.90239308E-03 8.9000000 -0.51338877E-02 0.69212763E-03 8.9500000 -0.15718788E-01 0.26931215E-03 9.0000000 -0.23208735E-01 0.54384550E-03 9.0500000 -0.26430572E-01 0.10087981E-02 9.1000000 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0.74401698E-03 17.700000 0.17346741E-03 0.23671712E-03 17.750000 -0.11198704E-02 0.75611283E-03 17.800000 -0.38141201E-03 0.12180598E-02 17.850000 0.35682254E-03 0.16168681E-02 17.900000 0.61087868E-03 0.38955470E-03 17.950000 -0.22671674E-03 0.45857078E-03 �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/cu200.chi�����������������������������������������������0000644�0001750�0001750�00000033661�10103452650�021312� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.200 (cuybco_200) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.201 (cuybco_201) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.202 (cuybco_202) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 -0.69944257 0.22564543E-02 0.60000000 -0.67520349 0.20986866E-03 0.65000000 -0.60613322 0.91873702E-03 0.70000000 -0.57145794 0.95814549E-03 0.75000000 -0.53078273 0.62255938E-03 0.80000000 -0.48112958 0.10910321E-03 0.85000000 -0.43217519 0.36047749E-03 0.90000000 -0.38498202 0.10008443E-02 0.95000000 -0.33658603 0.75352098E-03 1.0000000 -0.28194010 0.58883011E-03 1.0500000 -0.22495270 0.76245354E-03 1.1000000 -0.17016909 0.66444420E-03 1.1500000 -0.11222079 0.19249295E-03 1.2000000 -0.46134470E-01 0.13827244E-03 1.2500000 0.19895954E-01 0.15822188E-03 1.3000000 0.91296136E-01 0.15799374E-03 1.3500000 0.15672610 0.17346223E-03 1.4000000 0.20573135 0.44495777E-03 1.4500000 0.24193803 0.22875934E-03 1.5000000 0.25492230 0.25814591E-03 1.5500000 0.25043327 0.58556445E-04 1.6000000 0.22914559 0.31970387E-03 1.6500000 0.20607583 0.23177855E-03 1.7000000 0.17907671 0.15636091E-03 1.7500000 0.15715581 0.14307574E-03 1.8000000 0.14281484 0.16647195E-03 1.8500000 0.13905783 0.80155961E-04 1.9000000 0.13865134 0.10408114E-03 1.9500000 0.13184048 0.78886394E-04 2.0000000 0.10604490 0.15243763E-03 2.0500000 0.75708624E-01 0.18978298E-03 2.1000000 0.43307036E-01 0.30752054E-03 2.1500000 0.25160264E-01 0.31366783E-03 2.2000000 0.18030064E-01 0.22142834E-03 2.2500000 0.19960054E-01 0.35728780E-03 2.3000000 0.26272669E-01 0.39267581E-03 2.3500000 0.33567068E-01 0.12167094E-03 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0.26544303E-01 0.25179027E-03 3.7000000 0.46639095E-01 0.11269254E-03 3.7500000 0.61036334E-01 0.20665276E-03 3.8000000 0.68958299E-01 0.14393985E-03 3.8500000 0.73079413E-01 0.15654573E-03 3.9000000 0.74689787E-01 0.29908065E-03 3.9500000 0.74476052E-01 0.24370435E-03 4.0000000 0.72322867E-01 0.20926107E-03 4.0500000 0.68333394E-01 0.83628371E-04 4.1000000 0.62489844E-01 0.10871138E-03 4.1500000 0.56303227E-01 0.15300221E-03 4.2000000 0.50456854E-01 0.32987621E-04 4.2500000 0.44873453E-01 0.16041846E-03 4.3000000 0.40220487E-01 0.14567210E-03 4.3500000 0.36898756E-01 0.15207895E-03 4.4000000 0.35009580E-01 0.21635626E-03 4.4500000 0.35654050E-01 0.24874172E-03 4.5000000 0.38381021E-01 0.18338743E-03 4.5500000 0.41045087E-01 0.13979678E-03 4.6000000 0.43213486E-01 0.15877023E-03 4.6500000 0.43868895E-01 0.12040764E-03 4.7000000 0.41560267E-01 0.23343194E-03 4.7500000 0.35864234E-01 0.21454466E-03 4.8000000 0.26706354E-01 0.15757025E-03 4.8500000 0.14382093E-01 0.23172453E-03 4.9000000 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-0.96861742E-03 0.13954811E-03 13.550000 -0.13535790E-02 0.15095076E-03 13.600000 -0.15656630E-02 0.62699534E-04 13.650000 -0.14438146E-02 0.16200757E-03 13.700000 -0.53260846E-03 0.28759320E-03 13.750000 0.23267216E-04 0.21144991E-03 13.800000 0.14849998E-03 0.32271629E-03 13.850000 0.23622481E-03 0.83995394E-03 13.900000 0.14146477E-02 0.10612443E-02 13.950000 0.23513766E-02 0.11748084E-02 �������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/y010.chi������������������������������������������������0000644�0001750�0001750�00000053211�10103452650�021143� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.010 (yybco_010) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.011 (yybco_011) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.012 (yybco_012) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0500000 0.85035713E-01 0.14728618 1.1000000 0.14939600 0.17459581E-02 1.1500000 0.41011735E-01 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���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/y200.chi������������������������������������������������0000644�0001750�0001750�00000043443�10103452650�021152� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.200 (yybco_200) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.201 (yybco_201) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.202 (yybco_202) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.59627206 0.23354307E-01 1.0500000 0.45174921 0.35603219E-02 1.1000000 0.23288841 0.12092975E-01 1.1500000 0.70443125E-01 0.25894552E-02 1.2000000 -0.43559897E-01 0.33658475E-02 1.2500000 -0.13161217 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0.43724662E-03 12.450000 -0.28327488E-02 0.35716865E-03 12.500000 -0.41211829E-02 0.46624510E-03 12.550000 -0.30715120E-02 0.45435905E-03 12.600000 -0.12879807E-02 0.88356534E-03 12.650000 0.17086552E-03 0.86172023E-03 12.700000 0.23377334E-02 0.11100950E-02 12.750000 0.36431673E-02 0.73654607E-03 12.800000 0.37470869E-02 0.10414343E-02 12.850000 0.31835121E-02 0.53649352E-03 12.900000 0.35175611E-02 0.61913174E-03 12.950000 0.37153563E-02 0.65710022E-03 13.000000 0.33143977E-02 0.59014797E-03 13.050000 0.32338820E-02 0.41732717E-03 13.100000 0.29851573E-02 0.10620701E-03 13.150000 0.24793315E-02 0.10607101E-02 13.200000 0.17488524E-02 0.13074345E-02 13.250000 0.11216567E-02 0.12772397E-02 13.300000 0.26271089E-03 0.60115512E-03 13.350000 -0.55026833E-03 0.56022375E-03 13.400000 0.42522751E-03 0.21669117E-03 13.450000 0.12146482E-02 0.38786886E-03 13.500000 0.17910221E-02 0.12505327E-02 13.550000 0.29072598E-02 0.12777902E-02 13.600000 0.39481234E-02 0.14498890E-02 13.650000 0.41768312E-02 0.89480271E-03 13.700000 0.36366302E-02 0.37746421E-03 13.750000 0.40705536E-02 0.21168014E-03 13.800000 0.44192084E-02 0.69947581E-03 13.850000 0.38592707E-02 0.14519370E-02 13.900000 0.18506248E-02 0.14373218E-02 13.950000 -0.48205777E-03 0.62645963E-03 14.000000 -0.33514166E-02 0.81851892E-03 14.050000 -0.58438248E-02 0.11674971E-02 14.100000 -0.45295400E-02 0.83301819E-03 14.150000 -0.41512348E-02 0.44875472E-03 14.200000 -0.53251381E-02 0.71153658E-03 14.250000 -0.66497975E-02 0.17603758E-02 14.300000 -0.66162342E-02 0.14678158E-02 14.350000 -0.59774151E-02 0.63455031E-03 14.400000 -0.55123253E-02 0.20941594E-03 14.450000 -0.54623151E-02 0.40414472E-03 14.500000 -0.56337865E-02 0.84447738E-03 14.550000 -0.52630346E-02 0.14000211E-02 14.600000 -0.34771935E-02 0.52606538E-03 14.650000 -0.16016107E-02 0.58282023E-03 14.700000 -0.22919915E-03 0.97320399E-03 14.750000 0.45332393E-03 0.92562031E-03 14.800000 0.85895110E-03 0.65093553E-03 14.850000 0.86093735E-03 0.12733257E-02 14.900000 0.12151983E-02 0.78567802E-03 14.950000 0.26822946E-02 0.21086218E-03 15.000000 0.28764973E-02 0.34362457E-03 15.050000 0.20444177E-02 0.39698556E-03 15.100000 0.99834521E-03 0.87946337E-03 15.150000 0.10563602E-02 0.65052712E-03 15.200000 0.13392680E-02 0.89502478E-03 15.250000 0.14870960E-02 0.65927826E-03 15.300000 0.14414237E-02 0.10240958E-02 15.350000 0.16975732E-02 0.27046545E-03 15.400000 0.23386458E-02 0.50754405E-03 15.450000 0.29383230E-02 0.15993392E-02 15.500000 0.17339191E-02 0.13213236E-02 15.550000 0.16543488E-02 0.10240114E-02 15.600000 0.26928428E-02 0.13745025E-02 15.650000 0.36364354E-02 0.15534789E-02 15.700000 0.63255147E-02 0.88693689E-03 15.750000 0.50865876E-02 0.34681851E-03 15.800000 -0.58484469E-03 0.90418127E-03 15.850000 0.11056196E-02 0.44075666E-03 15.900000 0.26716182E-02 0.49582248E-03 15.950000 0.24666486E-02 0.12667904E-02 16.000000 0.14668011E-02 0.13977883E-02 16.050000 0.17003272E-02 0.64626131E-03 16.100000 0.15400400E-02 0.36503185E-03 16.150000 0.15115084E-03 0.46972112E-03 16.200000 -0.65092085E-03 0.51944006E-03 16.250000 -0.12346941E-02 0.47129354E-03 16.300000 -0.19347725E-02 0.55578265E-03 16.350000 -0.30693822E-02 0.43542395E-03 16.400000 -0.37627975E-02 0.10150682E-02 16.450000 -0.46745581E-02 0.10277832E-02 16.500000 -0.57424755E-02 0.59563722E-03 16.550000 -0.48769328E-02 0.77440948E-04 16.600000 -0.39477042E-02 0.85812715E-03 16.650000 -0.35662010E-02 0.10659080E-02 16.700000 -0.37539626E-02 0.10224210E-02 16.750000 -0.37577590E-02 0.83307954E-03 16.800000 -0.31748336E-02 0.25979290E-03 16.850000 -0.21884650E-02 0.64129266E-03 16.900000 -0.20159724E-02 0.40221673E-03 16.950000 -0.12783490E-02 0.36790105E-03 17.000000 -0.27657964E-03 0.16862505E-03 17.050000 0.31681619E-04 0.12125310E-02 17.100000 0.13075462E-02 0.86675026E-03 17.150000 0.17578101E-02 0.16611782E-03 17.200000 0.11101375E-02 0.45408269E-03 17.250000 0.32968646E-02 0.12810779E-02 17.300000 0.40585934E-02 0.56061816E-03 17.350000 0.34925713E-02 0.40092179E-03 17.400000 0.37490477E-02 0.22996675E-02 17.450000 0.36118138E-02 0.19610294E-02 17.500000 0.29936067E-02 0.80659466E-03 17.550000 0.22118284E-02 0.71614267E-03 17.600000 0.19833206E-02 0.12986192E-02 17.650000 0.17120799E-02 0.34682735E-03 17.700000 0.16586287E-02 0.12285324E-02 17.750000 0.23182932E-02 0.12388013E-02 17.800000 0.17359998E-02 0.99648728E-03 17.850000 0.45247528E-03 0.95376888E-03 17.900000 -0.15367837E-02 0.21868092E-03 17.950000 -0.71098689E-03 0.10267278E-02 �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/cu300.chi�����������������������������������������������0000644�0001750�0001750�00000033671�10103452650�021314� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.303 (cuybco_303) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.304 (cuybco_304) # ** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.305 (cuybco_305) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 -0.73180817 0.32537300E-02 0.50000000 -0.73354593 0.10110988E-02 0.55000000 -0.66873857 0.96795432E-03 0.60000000 -0.61323078 0.90706921E-03 0.65000000 -0.57950510 0.72158082E-03 0.70000000 -0.54379899 0.53154449E-03 0.75000000 -0.50497992 0.39241573E-03 0.80000000 -0.45946224 0.38781352E-03 0.85000000 -0.40957257 0.34940142E-03 0.90000000 -0.36092634 0.20332514E-03 0.95000000 -0.31123664 0.24223585E-03 1.0000000 -0.25873116 0.28298012E-03 1.0500000 -0.20264416 0.10953719E-03 1.1000000 -0.15035066 0.88519632E-04 1.1500000 -0.90298571E-01 0.23168302E-03 1.2000000 -0.25310734E-01 0.27526401E-03 1.2500000 0.37551423E-01 0.19400936E-03 1.3000000 0.10564997 0.21926083E-03 1.3500000 0.17373269 0.78681384E-04 1.4000000 0.22183656 0.93401628E-04 1.4500000 0.25536624 0.32358409E-03 1.5000000 0.26921493 0.53853576E-03 1.5500000 0.26366641 0.28568657E-03 1.6000000 0.24265397 0.34133301E-03 1.6500000 0.21811108 0.21208291E-03 1.7000000 0.19028009 0.11751004E-03 1.7500000 0.16827552 0.13088314E-03 1.8000000 0.15177730 0.71975666E-04 1.8500000 0.14701843 0.18053833E-03 1.9000000 0.14483508 0.24273420E-03 1.9500000 0.13544682 0.16152126E-03 2.0000000 0.10877616 0.39285022E-03 2.0500000 0.76268518E-01 0.58265869E-03 2.1000000 0.45050718E-01 0.32072508E-03 2.1500000 0.25451337E-01 0.11174552E-03 2.2000000 0.17857452E-01 0.18170793E-03 2.2500000 0.18977653E-01 0.12648043E-03 2.3000000 0.24401891E-01 0.31135509E-03 2.3500000 0.30371815E-01 0.36984229E-03 2.4000000 0.30795670E-01 0.12359631E-03 2.4500000 0.23550878E-01 0.63403803E-04 2.5000000 0.97182568E-02 0.10332902E-03 2.5500000 -0.49012527E-02 0.49456341E-04 2.6000000 -0.17550399E-01 0.38730808E-04 2.6500000 -0.29061170E-01 0.27913131E-04 2.7000000 -0.38552710E-01 0.17803279E-03 2.7500000 -0.47065558E-01 0.22852178E-03 2.8000000 -0.59972661E-01 0.11222247E-03 2.8500000 -0.77320104E-01 0.64669633E-04 2.9000000 -0.96619717E-01 0.75148122E-04 2.9500000 -0.11424685 0.11171322E-03 3.0000000 -0.12739425 0.16866417E-03 3.0500000 -0.13472786 0.19551956E-03 3.1000000 -0.13754275 0.18337292E-03 3.1500000 -0.13743951 0.12491034E-03 3.2000000 -0.13563851 0.11886281E-03 3.2500000 -0.13190769 0.51019415E-04 3.3000000 -0.12432524 0.10650963E-03 3.3500000 -0.11064023 0.12463442E-03 3.4000000 -0.92363588E-01 0.50256903E-04 3.4500000 -0.70731396E-01 0.80253268E-04 3.5000000 -0.47321028E-01 0.10371131E-03 3.5500000 -0.23273886E-01 0.66514986E-04 3.6000000 0.59007471E-03 0.30840656E-03 3.6500000 0.24336939E-01 0.23455930E-03 3.7000000 0.44024952E-01 0.18081643E-03 3.7500000 0.57912497E-01 0.11085611E-03 3.8000000 0.66310969E-01 0.14753936E-03 3.8500000 0.70990524E-01 0.21280701E-03 3.9000000 0.73164891E-01 0.22963469E-03 3.9500000 0.73348639E-01 0.21092456E-03 4.0000000 0.71747965E-01 0.13579760E-03 4.0500000 0.68510691E-01 0.89753850E-04 4.1000000 0.63395247E-01 0.26700136E-03 4.1500000 0.57877275E-01 0.26026042E-03 4.2000000 0.52919326E-01 0.71841197E-04 4.2500000 0.48470511E-01 0.26167119E-03 4.3000000 0.44695008E-01 0.24699393E-03 4.3500000 0.41875898E-01 0.15738339E-03 4.4000000 0.40570858E-01 0.81285275E-04 4.4500000 0.41110813E-01 0.79662461E-04 4.5000000 0.43153331E-01 0.26057348E-03 4.5500000 0.45086520E-01 0.77010825E-04 4.6000000 0.46004946E-01 0.79910536E-04 4.6500000 0.45076505E-01 0.61753737E-04 4.7000000 0.41496413E-01 0.54104394E-04 4.7500000 0.35181806E-01 0.10505936E-03 4.8000000 0.26197270E-01 0.18918965E-03 4.8500000 0.14623470E-01 0.19766764E-03 4.9000000 0.25122014E-02 0.22401917E-03 4.9500000 -0.90380608E-02 0.25357196E-03 5.0000000 -0.19717962E-01 0.20122633E-03 5.0500000 -0.27968152E-01 0.96744099E-04 5.1000000 -0.33351908E-01 0.35689500E-04 5.1500000 -0.36128137E-01 0.21199944E-03 5.2000000 -0.36156207E-01 0.28076041E-03 5.2500000 -0.34096478E-01 0.14261746E-03 5.3000000 -0.31325350E-01 0.71863074E-04 5.3500000 -0.34379844E-01 0.45482542E-04 5.4000000 -0.34885699E-01 0.26129813E-03 5.4500000 -0.24653184E-01 0.20490473E-03 5.5000000 -0.21545342E-01 0.93667878E-04 5.5500000 -0.22042603E-01 0.18446274E-04 5.6000000 -0.21759944E-01 0.58062910E-04 5.6500000 -0.21628731E-01 0.13153016E-03 5.7000000 -0.21406138E-01 0.16861798E-03 5.7500000 -0.20596648E-01 0.15152772E-03 5.8000000 -0.18169429E-01 0.13517083E-03 5.8500000 -0.14222578E-01 0.62657572E-04 5.9000000 -0.92450244E-02 0.11627471E-03 5.9500000 -0.42263080E-02 0.64477132E-04 6.0000000 0.31827237E-03 0.64409290E-04 6.0500000 0.38258742E-02 0.26324856E-03 6.1000000 0.58232368E-02 0.28264878E-03 6.1500000 0.66332666E-02 0.23413696E-03 6.2000000 0.72945534E-02 0.29143354E-03 6.2500000 0.88777730E-02 0.17763098E-03 6.3000000 0.11845202E-01 0.15328564E-03 6.3500000 0.14002256E-01 0.21730092E-03 6.4000000 0.14986822E-01 0.75317078E-04 6.4500000 0.20888863E-01 0.12764973E-03 6.5000000 0.18172096E-01 0.15882981E-03 6.5500000 0.83306454E-02 0.33909667E-03 6.6000000 0.94929765E-02 0.11907367E-03 6.6500000 0.91782978E-02 0.30793881E-04 6.7000000 0.61140907E-02 0.90836541E-04 6.7500000 0.32375786E-02 0.52944293E-04 6.8000000 0.30740261E-03 0.14192790E-03 6.8500000 -0.21442407E-02 0.24427766E-03 6.9000000 -0.37694494E-02 0.18440836E-03 6.9500000 -0.51844882E-02 0.15065388E-03 7.0000000 -0.67603921E-02 0.12981030E-03 7.0500000 -0.85371008E-02 0.12184268E-03 7.1000000 -0.10029933E-01 0.15809931E-03 7.1500000 -0.11051752E-01 0.14949034E-03 7.2000000 -0.11253355E-01 0.48548640E-04 7.2500000 -0.10202868E-01 0.12166754E-03 7.3000000 -0.83355188E-02 0.11150460E-03 7.3500000 -0.62558923E-02 0.97125888E-04 7.4000000 -0.46673108E-02 0.15758019E-03 7.4500000 -0.43249689E-02 0.64851591E-04 7.5000000 -0.48946582E-02 0.12603672E-03 7.5500000 -0.57642295E-02 0.13352098E-03 7.6000000 -0.59355447E-02 0.16606943E-03 7.6500000 -0.58758562E-02 0.14843539E-03 7.7000000 -0.53722180E-02 0.89271546E-04 7.7500000 -0.36471938E-02 0.18720369E-04 7.8000000 -0.11956677E-02 0.14401275E-03 7.8500000 0.18988865E-02 0.20763171E-03 7.9000000 0.53572332E-02 0.27901976E-03 7.9500000 0.71707157E-02 0.38287486E-03 8.0000000 0.77317730E-02 0.27047684E-03 8.0500000 0.75035595E-02 0.42862649E-05 8.1000000 0.62622301E-02 0.48809756E-04 8.1500000 0.49810257E-02 0.12267656E-03 8.2000000 0.41601488E-02 0.12700381E-03 8.2500000 0.38990806E-02 0.17785977E-03 8.3000000 0.41995069E-02 0.30369205E-03 8.3500000 0.49697194E-02 0.36386013E-03 8.4000000 0.60753919E-02 0.22577854E-03 8.4500000 0.75077476E-02 0.22142161E-03 8.5000000 0.87691852E-02 0.16898110E-03 8.5500000 0.95744297E-02 0.63245308E-04 8.6000000 0.10154526E-01 0.20044154E-03 8.6500000 0.10307853E-01 0.20750854E-03 8.7000000 0.10189567E-01 0.10535086E-03 8.7500000 0.10189406E-01 0.17937013E-03 8.8000000 0.94505807E-02 0.13052431E-03 8.8500000 0.80708827E-02 0.18377371E-03 8.9000000 0.62656544E-02 0.14267185E-03 8.9500000 0.35104921E-02 0.40143829E-04 9.0000000 0.94347066E-04 0.73486096E-04 9.0500000 -0.35205595E-02 0.96731743E-04 9.1000000 -0.66328655E-02 0.67569935E-04 9.1500000 -0.93562216E-02 0.11309122E-03 9.2000000 -0.11134747E-01 0.13744691E-03 9.2500000 -0.11151276E-01 0.46829242E-04 9.3000000 -0.98752517E-02 0.81054435E-04 9.3500000 -0.77457548E-02 0.59757152E-04 9.4000000 -0.53773708E-02 0.21692378E-03 9.4500000 -0.38887481E-02 0.20420188E-03 9.5000000 -0.31001328E-02 0.31034965E-03 9.5500000 -0.26567434E-02 0.36906830E-03 9.6000000 -0.19776195E-02 0.23206560E-03 9.6500000 -0.14197316E-02 0.20590069E-03 9.7000000 -0.71581571E-03 0.25132005E-03 9.7500000 0.49055574E-03 0.22979460E-03 9.8000000 0.16686280E-02 0.21067217E-03 9.8500000 0.22075859E-02 0.23004838E-03 9.9000000 0.19222973E-02 0.14509566E-03 9.9500000 0.15428292E-02 0.13577999E-03 10.000000 0.82226294E-03 0.23290645E-03 10.050000 0.70743718E-04 0.23404827E-03 10.100000 -0.66345453E-04 0.49655259E-04 10.150000 -0.43429462E-03 0.11572287E-03 10.200000 -0.10226004E-02 0.91327150E-04 10.250000 -0.14775347E-02 0.14228390E-03 10.300000 -0.79611923E-03 0.97967442E-04 10.350000 -0.51807040E-03 0.10241291E-03 10.400000 -0.84073690E-03 0.22836081E-03 10.450000 -0.56770807E-04 0.23765823E-03 10.500000 0.60049027E-03 0.27489214E-03 10.550000 0.10562233E-02 0.24172064E-03 10.600000 0.15749557E-02 0.20869084E-03 10.650000 0.18863362E-02 0.14208991E-03 10.700000 0.17272875E-02 0.29977772E-04 10.750000 0.10771086E-02 0.10350716E-03 10.800000 0.47140632E-03 0.96708939E-04 10.850000 -0.55186725E-03 0.21300117E-03 10.900000 -0.17959798E-02 0.18686479E-03 10.950000 -0.26230619E-02 0.15427738E-03 11.000000 -0.29453974E-02 0.13963021E-03 11.050000 -0.27605224E-02 0.91585369E-04 11.100000 -0.22345375E-02 0.54527834E-04 11.150000 -0.19335849E-02 0.10799328E-03 11.200000 -0.17749916E-02 0.16445095E-03 11.250000 -0.17153607E-02 0.97007362E-04 11.300000 -0.17747390E-02 0.11824577E-03 11.350000 -0.20079999E-02 0.11005491E-03 11.400000 -0.19467168E-02 0.16146610E-03 11.450000 -0.11429039E-02 0.10522663E-03 11.500000 -0.59243910E-03 0.19958679E-03 11.550000 0.16851147E-03 0.31274887E-03 11.600000 0.13678956E-02 0.25312569E-03 11.650000 0.25361228E-02 0.28139246E-03 11.700000 0.36456608E-02 0.26743432E-03 11.750000 0.43951247E-02 0.14053699E-03 11.800000 0.43989236E-02 0.25397854E-03 11.850000 0.39470617E-02 0.26518299E-03 11.900000 0.31340503E-02 0.23489208E-03 11.950000 0.21329570E-02 0.16490246E-03 12.000000 0.13832644E-02 0.13522158E-03 12.050000 0.10160137E-02 0.13488991E-03 12.100000 0.97151809E-03 0.15447338E-03 12.150000 0.10019831E-02 0.50309593E-04 12.200000 0.98625056E-03 0.11389348E-03 12.250000 0.10503485E-02 0.10416139E-03 12.300000 0.13386685E-02 0.71134405E-04 12.350000 0.17256086E-02 0.31309287E-04 12.400000 0.23001213E-02 0.86050111E-04 12.450000 0.28355096E-02 0.13366712E-03 12.500000 0.26733082E-02 0.29296805E-04 12.550000 0.17850571E-02 0.11977410E-03 12.600000 0.50381378E-03 0.26779624E-03 12.650000 -0.67730533E-03 0.24214385E-03 12.700000 -0.15304646E-02 0.24063027E-03 12.750000 -0.28581395E-02 0.19841244E-03 12.800000 -0.47688114E-02 0.92443965E-04 12.850000 -0.57611045E-02 0.37739432E-04 12.900000 -0.64286006E-02 0.13694595E-03 12.950000 -0.69435539E-02 0.22735234E-03 13.000000 -0.73013657E-02 0.19242280E-03 13.050000 -0.73276402E-02 0.21380581E-03 13.100000 -0.68498624E-02 0.21793232E-03 13.150000 -0.58575690E-02 0.34857343E-03 13.200000 -0.47669470E-02 0.34199527E-03 13.250000 -0.33463283E-02 0.22309619E-03 13.300000 -0.21303379E-02 0.88961107E-04 13.350000 -0.22131773E-02 0.10360513E-04 13.400000 -0.11259929E-02 0.46539149E-04 13.450000 0.68834326E-03 0.11649161E-03 13.500000 0.23074060E-02 0.20823848E-03 13.550000 0.39151136E-02 0.13905841E-03 13.600000 0.54962645E-02 0.12504949E-03 13.650000 0.71347832E-02 0.99644094E-04 13.700000 0.90358455E-02 0.76146654E-04 13.750000 0.10991252E-01 0.18077527E-03 13.800000 0.12993947E-01 0.29320369E-03 13.850000 0.15096697E-01 0.33490978E-03 13.900000 0.17313391E-01 0.18348518E-03 13.950000 0.20802461E-01 0.22099976E-03 �����������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/y300.chi������������������������������������������������0000644�0001750�0001750�00000043443�10103452650�021153� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.300 (yybco_300) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.301 (yybco_301) # ** /home/bruce/Data/Work/2002.07/ybco/Y/yybco.302 (yybco_302) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.68062733 0.13899628E-01 1.0500000 0.52439433 0.19457826E-01 1.1000000 0.28434436 0.32517359E-01 1.1500000 0.10487763 0.12039620E-01 1.2000000 -0.22324686E-01 0.95216115E-02 1.2500000 -0.12173904 0.64026751E-02 1.3000000 -0.19364382 0.47150266E-02 1.3500000 -0.24615535 0.40064291E-02 1.4000000 -0.28038250 0.24345290E-02 1.4500000 -0.29174580 0.30131575E-02 1.5000000 -0.28014349 0.43860164E-02 1.5500000 -0.24862688 0.57987644E-02 1.6000000 -0.20437523 0.57660304E-02 1.6500000 -0.15671709 0.58532212E-02 1.7000000 -0.10240268 0.59646721E-02 1.7500000 -0.44287033E-01 0.52374491E-02 1.8000000 0.10996513E-01 0.43234240E-02 1.8500000 0.59010523E-01 0.32387501E-02 1.9000000 0.95663922E-01 0.19518226E-02 1.9500000 0.11828771 0.16437534E-02 2.0000000 0.13459072 0.13053391E-02 2.0500000 0.14398101 0.11055641E-02 2.1000000 0.14599113 0.11763762E-02 2.1500000 0.14350534 0.49538667E-03 2.2000000 0.13720691 0.53545278E-03 2.2500000 0.11676790 0.15870719E-02 2.3000000 0.93787251E-01 0.65861459E-03 2.3500000 0.73511483E-01 0.77643935E-03 2.4000000 0.50542704E-01 0.74547933E-03 2.4500000 0.30126975E-01 0.10445587E-02 2.5000000 0.91379920E-02 0.10655708E-02 2.5500000 -0.14567590E-01 0.37059833E-03 2.6000000 -0.26395721E-01 0.63353936E-03 2.6500000 -0.31345006E-01 0.10590232E-02 2.7000000 -0.32016423E-01 0.94871380E-03 2.7500000 -0.30936219E-01 0.77127149E-03 2.8000000 -0.30210183E-01 0.21350313E-02 2.8500000 -0.28575462E-01 0.10819990E-02 2.9000000 -0.29452518E-01 0.88281292E-03 2.9500000 -0.31432316E-01 0.14821473E-02 3.0000000 -0.32258822E-01 0.18886411E-02 3.0500000 -0.32096633E-01 0.86995895E-03 3.1000000 -0.30487758E-01 0.64344239E-03 3.1500000 -0.29505106E-01 0.55053345E-03 3.2000000 -0.28999585E-01 0.13560095E-02 3.2500000 -0.34114009E-01 0.17519298E-03 3.3000000 -0.44459861E-01 0.31644504E-03 3.3500000 -0.59079302E-01 0.19051397E-03 3.4000000 -0.73512624E-01 0.65865353E-03 3.4500000 -0.85142070E-01 0.19726069E-02 3.5000000 -0.88390301E-01 0.11367059E-02 3.5500000 -0.81783688E-01 0.16451061E-02 3.6000000 -0.67163079E-01 0.34645754E-02 3.6500000 -0.41563900E-01 0.21152308E-02 3.7000000 -0.94852337E-02 0.85442258E-03 3.7500000 0.25328860E-01 0.15078269E-02 3.8000000 0.61448142E-01 0.85980808E-03 3.8500000 0.90385114E-01 0.72256483E-03 3.9000000 0.11066621 0.51438514E-03 3.9500000 0.12676652 0.64837360E-03 4.0000000 0.13629654 0.11749660E-02 4.0500000 0.13755822 0.17748302E-02 4.1000000 0.12821367 0.20131880E-02 4.1500000 0.10327873 0.21002159E-02 4.2000000 0.72503202E-01 0.94828752E-03 4.2500000 0.40581810E-01 0.79373442E-03 4.3000000 0.76457446E-02 0.24577748E-03 4.3500000 -0.19813829E-01 0.55878427E-03 4.4000000 -0.42435023E-01 0.97813091E-03 4.4500000 -0.61244730E-01 0.81011652E-03 4.5000000 -0.72964145E-01 0.61571993E-03 4.5500000 -0.77869295E-01 0.47490411E-03 4.6000000 -0.76571105E-01 0.11922417E-02 4.6500000 -0.69757522E-01 0.79898787E-03 4.7000000 -0.60342372E-01 0.11307872E-02 4.7500000 -0.49455486E-01 0.67121059E-03 4.8000000 -0.37982201E-01 0.23624609E-03 4.8500000 -0.27892097E-01 0.39577540E-03 4.9000000 -0.19286581E-01 0.74712794E-03 4.9500000 -0.12768305E-01 0.11827052E-02 5.0000000 -0.92905755E-02 0.14115287E-02 5.0500000 -0.86901079E-02 0.96627433E-03 5.1000000 -0.87807230E-02 0.81932997E-03 5.1500000 -0.72443513E-02 0.45382676E-03 5.2000000 -0.35460211E-02 0.57996470E-03 5.2500000 0.21069769E-02 0.10649942E-03 5.3000000 0.88120253E-02 0.71041311E-03 5.3500000 0.15137754E-01 0.85644257E-03 5.4000000 0.20990904E-01 0.67904155E-03 5.4500000 0.26594427E-01 0.13721327E-03 5.5000000 0.31562200E-01 0.31364576E-03 5.5500000 0.33487705E-01 0.33206731E-03 5.6000000 0.32063665E-01 0.36574050E-03 5.6500000 0.26876922E-01 0.25880021E-03 5.7000000 0.17625375E-01 0.22635381E-03 5.7500000 0.97380380E-02 0.15494680E-03 5.8000000 0.41349705E-02 0.41863714E-03 5.8500000 0.22198929E-03 0.11272992E-02 5.9000000 -0.26743537E-02 0.46121022E-03 5.9500000 -0.52259732E-02 0.73898461E-03 6.0000000 -0.70238930E-02 0.16794406E-02 6.0500000 -0.60550953E-02 0.65888489E-03 6.1000000 -0.35823655E-02 0.73001264E-03 6.1500000 0.65508960E-03 0.99063249E-03 6.2000000 0.67955010E-02 0.46049708E-03 6.2500000 0.13039838E-01 0.91468004E-03 6.3000000 0.16293302E-01 0.16691276E-02 6.3500000 0.15639134E-01 0.17598970E-02 6.4000000 0.12933441E-01 0.16473584E-02 6.4500000 0.75236009E-02 0.94393548E-03 6.5000000 0.73503014E-03 0.45394498E-03 6.5500000 -0.57772453E-02 0.13083311E-02 6.6000000 -0.10655535E-01 0.12277959E-02 6.6500000 -0.15000696E-01 0.92289755E-03 6.7000000 -0.19268355E-01 0.65830910E-03 6.7500000 -0.22958485E-01 0.11850716E-02 6.8000000 -0.26379958E-01 0.71750030E-03 6.8500000 -0.28456178E-01 0.27083598E-03 6.9000000 -0.28164325E-01 0.57812869E-03 6.9500000 -0.26750419E-01 0.10092528E-02 7.0000000 -0.23677233E-01 0.81483905E-03 7.0500000 -0.18207501E-01 0.12346801E-02 7.1000000 -0.10050170E-01 0.11964151E-02 7.1500000 -0.10865479E-02 0.63696868E-03 7.2000000 0.81429041E-02 0.59211185E-03 7.2500000 0.17706977E-01 0.17097558E-02 7.3000000 0.29742763E-01 0.22398975E-02 7.3500000 0.32884632E-01 0.20844048E-02 7.4000000 0.26399953E-01 0.83556818E-03 7.4500000 0.28366085E-01 0.13461336E-02 7.5000000 0.27571077E-01 0.17336321E-02 7.5500000 0.23380579E-01 0.14044478E-02 7.6000000 0.18393589E-01 0.75858146E-03 7.6500000 0.12666421E-01 0.35144555E-03 7.7000000 0.53503462E-02 0.88577834E-03 7.7500000 -0.30920737E-02 0.18550124E-02 7.8000000 -0.10863259E-01 0.92323892E-03 7.8500000 -0.16528756E-01 0.61404832E-03 7.9000000 -0.19468261E-01 0.75450856E-03 7.9500000 -0.20122165E-01 0.11732834E-02 8.0000000 -0.21547101E-01 0.87254640E-03 8.0500000 -0.21233053E-01 0.34174723E-03 8.1000000 -0.18226926E-01 0.10373462E-02 8.1500000 -0.13654958E-01 0.86948715E-03 8.2000000 -0.81324767E-02 0.28214087E-03 8.2500000 -0.20348613E-02 0.58897769E-03 8.3000000 0.39585049E-02 0.43243326E-03 8.3500000 0.73211673E-02 0.98262840E-03 8.4000000 0.88813431E-02 0.11105667E-02 8.4500000 0.95908416E-02 0.82445643E-03 8.5000000 0.10023507E-01 0.73580874E-03 8.5500000 0.10056494E-01 0.72235964E-03 8.6000000 0.10146503E-01 0.91973082E-03 8.6500000 0.10711389E-01 0.18759149E-02 8.7000000 0.11214937E-01 0.12067718E-02 8.7500000 0.98495000E-02 0.90103318E-03 8.8000000 0.61531276E-02 0.65381483E-03 8.8500000 0.19434132E-02 0.15482690E-02 8.9000000 -0.31826618E-02 0.17239032E-02 8.9500000 -0.83740454E-02 0.13170050E-02 9.0000000 -0.12276030E-01 0.73717461E-03 9.0500000 -0.13651424E-01 0.17442805E-02 9.1000000 -0.11998015E-01 0.18755898E-02 9.1500000 -0.75843165E-02 0.56084703E-03 9.2000000 -0.21540851E-02 0.61369846E-03 9.2500000 0.24341760E-02 0.64069925E-03 9.3000000 0.49285037E-02 0.48544349E-03 9.3500000 0.48670254E-02 0.34895501E-03 9.4000000 0.44034888E-02 0.42270097E-03 9.4500000 0.33554034E-02 0.28987351E-03 9.5000000 0.20534617E-02 0.29773365E-03 9.5500000 0.20093376E-02 0.47793123E-03 9.6000000 0.23146833E-02 0.20184321E-03 9.6500000 0.20864683E-02 0.61889961E-04 9.7000000 0.76036609E-03 0.84737275E-03 9.7500000 -0.63857915E-03 0.15389104E-02 9.8000000 -0.13149822E-02 0.18978692E-02 9.8500000 -0.98932310E-03 0.15785085E-02 9.9000000 -0.53556675E-04 0.26026225E-03 9.9500000 -0.15263514E-02 0.43323922E-03 10.000000 -0.39105397E-02 0.12490683E-02 10.050000 -0.45981827E-02 0.13017747E-02 10.100000 -0.57870920E-02 0.78631810E-03 10.150000 -0.51553193E-02 0.64943267E-03 10.200000 -0.21583417E-02 0.13960529E-02 10.250000 -0.23657516E-03 0.12948778E-02 10.300000 0.16487592E-02 0.58769320E-03 10.350000 0.28632552E-02 0.54979408E-03 10.400000 0.24858664E-02 0.44563736E-03 10.450000 0.18058138E-02 0.12099558E-02 10.500000 0.12498600E-02 0.16701259E-02 10.550000 0.96646183E-03 0.74866311E-03 10.600000 0.11007467E-02 0.10765252E-02 10.650000 0.17045174E-02 0.79659309E-03 10.700000 0.23500891E-02 0.15023228E-04 10.750000 0.24837989E-02 0.63419103E-03 10.800000 0.19277970E-02 0.92903623E-03 10.850000 0.18629246E-02 0.13357240E-02 10.900000 0.21651881E-02 0.12944611E-02 10.950000 0.19973013E-03 0.11810994E-02 11.000000 -0.82713240E-03 0.33636349E-03 11.050000 -0.78092756E-03 0.37788338E-03 11.100000 -0.75886063E-03 0.64731421E-03 11.150000 -0.82656367E-03 0.10919682E-02 11.200000 -0.15414470E-02 0.98281905E-03 11.250000 -0.28176683E-02 0.77962093E-03 11.300000 -0.35870580E-02 0.12152529E-02 11.350000 -0.40506700E-02 0.12320656E-02 11.400000 -0.41532932E-02 0.13026289E-02 11.450000 -0.39005117E-02 0.25444717E-02 11.500000 -0.32328210E-02 0.20716833E-02 11.550000 -0.20406844E-02 0.15030955E-02 11.600000 -0.55163284E-03 0.18291233E-02 11.650000 0.67573454E-03 0.15372257E-02 11.700000 0.23081324E-02 0.68366675E-03 11.750000 0.36567437E-02 0.62205567E-03 11.800000 0.38009814E-02 0.64598370E-03 11.850000 0.43732781E-02 0.64610512E-03 11.900000 0.50474658E-02 0.74560294E-03 11.950000 0.52362144E-02 0.10404808E-02 12.000000 0.37850221E-02 0.10847889E-02 12.050000 0.22383820E-02 0.88400955E-03 12.100000 0.20876861E-02 0.18456214E-03 12.150000 0.38456373E-02 0.63695704E-03 12.200000 0.13653757E-02 0.64535077E-03 12.250000 -0.10999353E-02 0.64249159E-03 12.300000 -0.10940310E-02 0.34475961E-03 12.350000 -0.12608324E-02 0.21141968E-03 12.400000 -0.20789542E-02 0.69859200E-03 12.450000 -0.29728116E-02 0.10385298E-02 12.500000 -0.29991943E-02 0.18043346E-03 12.550000 -0.26278364E-02 0.67509098E-03 12.600000 -0.19749702E-02 0.15157586E-02 12.650000 -0.11937893E-02 0.14552376E-02 12.700000 -0.29450071E-03 0.81865239E-03 12.750000 -0.23736286E-04 0.82369175E-03 12.800000 -0.35086534E-03 0.15050317E-02 12.850000 -0.80601293E-03 0.17790124E-02 12.900000 -0.38956359E-03 0.12591012E-02 12.950000 -0.34921198E-04 0.10126469E-02 13.000000 -0.34176394E-03 0.16116943E-02 13.050000 -0.87434168E-03 0.13087238E-02 13.100000 -0.14570049E-02 0.10098443E-02 13.150000 -0.18936219E-02 0.13281321E-02 13.200000 -0.19351846E-02 0.69271956E-03 13.250000 -0.23778878E-02 0.10792828E-02 13.300000 -0.23357064E-02 0.10373042E-02 13.350000 -0.14704933E-02 0.34188478E-03 13.400000 -0.56725090E-03 0.71746339E-03 13.450000 -0.81538495E-03 0.95325306E-03 13.500000 -0.12753379E-02 0.13110009E-02 13.550000 -0.23554924E-03 0.21798924E-03 13.600000 0.88227282E-03 0.70865997E-03 13.650000 0.18373033E-02 0.16024645E-02 13.700000 0.25992067E-02 0.23100223E-02 13.750000 0.36736390E-02 0.15279270E-02 13.800000 0.42219572E-02 0.10558421E-02 13.850000 0.38697907E-02 0.11780170E-02 13.900000 0.28820062E-02 0.15106264E-02 13.950000 0.34191940E-02 0.16604259E-02 14.000000 0.30847533E-02 0.16737886E-02 14.050000 0.10755356E-02 0.13021559E-02 14.100000 0.31532159E-03 0.33150190E-03 14.150000 -0.32019780E-03 0.29105801E-03 14.200000 -0.10148726E-02 0.50815324E-03 14.250000 -0.15793222E-02 0.12315951E-02 14.300000 -0.13339372E-02 0.10585981E-02 14.350000 -0.14244511E-02 0.88755771E-03 14.400000 -0.22315318E-02 0.18077390E-02 14.450000 -0.20301549E-02 0.14051050E-02 14.500000 -0.15771944E-02 0.70883616E-03 14.550000 -0.10447104E-02 0.14957637E-02 14.600000 -0.40890365E-03 0.76982262E-03 14.650000 -0.20264323E-03 0.94120730E-03 14.700000 -0.24284373E-04 0.11611803E-02 14.750000 0.54049131E-03 0.90302640E-03 14.800000 0.16314449E-02 0.85648729E-03 14.850000 0.17817266E-02 0.14659719E-03 14.900000 0.11831084E-02 0.93285675E-03 14.950000 0.60170000E-03 0.77941297E-03 15.000000 -0.65817105E-03 0.70497349E-03 15.050000 -0.15485198E-02 0.34991282E-03 15.100000 -0.14268824E-02 0.15236131E-02 15.150000 -0.76570405E-03 0.29885863E-03 15.200000 -0.17206892E-02 0.92939061E-03 15.250000 -0.28463107E-02 0.21092161E-02 15.300000 -0.16961231E-02 0.18532140E-02 15.350000 -0.13690322E-02 0.11525983E-02 15.400000 -0.14050246E-02 0.75836473E-03 15.450000 -0.12572574E-02 0.96754733E-03 15.500000 -0.91439767E-03 0.28387373E-03 15.550000 -0.53914727E-03 0.42435698E-03 15.600000 -0.41453490E-03 0.19428596E-03 15.650000 -0.43070130E-03 0.10379637E-03 15.700000 0.37405469E-02 0.15547869E-02 15.750000 0.51674755E-02 0.17432665E-02 15.800000 0.14236549E-02 0.34147781E-03 15.850000 0.14750416E-02 0.31656775E-03 15.900000 0.12890463E-02 0.62995729E-03 15.950000 0.10313949E-02 0.59012596E-03 16.000000 0.21484473E-02 0.69340437E-03 16.050000 0.21712130E-02 0.10513166E-02 16.100000 0.13680740E-02 0.13879038E-02 16.150000 0.51207787E-03 0.13086593E-03 16.200000 0.10937248E-02 0.12359283E-02 16.250000 0.53619443E-03 0.51135300E-03 16.300000 -0.55363891E-03 0.22560715E-02 16.350000 -0.23521175E-03 0.98610351E-03 16.400000 -0.63312027E-03 0.13312653E-02 16.450000 -0.13269635E-02 0.67198444E-03 16.500000 -0.16001564E-02 0.86627733E-03 16.550000 -0.69596831E-03 0.68950174E-03 16.600000 -0.13372222E-02 0.44169415E-03 16.650000 -0.24760613E-02 0.87906195E-03 16.700000 -0.16843041E-02 0.44119731E-03 16.750000 -0.13883679E-02 0.46709912E-03 16.800000 -0.10576228E-02 0.12795916E-02 16.850000 -0.44308091E-03 0.17367114E-02 16.900000 -0.83620273E-03 0.89186529E-03 16.950000 -0.67912404E-03 0.11436332E-02 17.000000 0.12994068E-05 0.16760421E-02 17.050000 0.50696793E-03 0.17101476E-02 17.100000 -0.20622884E-03 0.45261174E-03 17.150000 -0.92045732E-03 0.72045229E-03 17.200000 -0.65090546E-03 0.15692439E-02 17.250000 0.49114474E-03 0.90678934E-03 17.300000 0.92049765E-03 0.12242741E-02 17.350000 0.68287535E-03 0.21985811E-02 17.400000 0.63223875E-03 0.20033491E-02 17.450000 0.51136610E-03 0.30801944E-03 17.500000 0.70737871E-03 0.12958604E-02 17.550000 0.13044325E-02 0.19983667E-03 17.600000 0.11250471E-02 0.89386864E-03 17.650000 0.45320745E-03 0.11661009E-02 17.700000 -0.12110291E-03 0.57992375E-03 17.750000 0.30342231E-04 0.90429511E-03 17.800000 0.23423158E-04 0.60207485E-03 17.850000 0.11904408E-03 0.77578790E-03 17.900000 0.51570870E-03 0.11182411E-02 17.950000 -0.51795898E-04 0.60309079E-03 �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal2_010.chi��������������������������������������������0000644�0001750�0001750�00000022732�10103452650�021656� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.010 (bal2ybco_010) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.011 (bal2ybco_011) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.012 (bal2ybco_012) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0500000 0.11242999 0.20016099E-02 1.1000000 0.10310355 0.54379572E-02 1.1500000 0.80218053E-01 0.30116412E-02 1.2000000 0.49796112E-01 0.29074101E-02 1.2500000 0.32779522E-01 0.13360881E-02 1.3000000 0.20409271E-01 0.78954437E-03 1.3500000 0.11299403E-01 0.30489433E-02 1.4000000 0.33389886E-02 0.11996070E-02 1.4500000 -0.23440605E-02 0.17604438E-03 1.5000000 -0.24174309E-02 0.15390427E-02 1.5500000 -0.90306049E-04 0.21807767E-03 1.6000000 0.50178456E-02 0.11542929E-02 1.6500000 0.12893544E-01 0.19300947E-02 1.7000000 0.12791831E-01 0.22009008E-02 1.7500000 -0.94105351E-03 0.13249899E-02 1.8000000 -0.26727308E-01 0.16747036E-02 1.8500000 -0.57392354E-01 0.14737621E-02 1.9000000 -0.80987543E-01 0.83856177E-03 1.9500000 -0.89836596E-01 0.25007353E-02 2.0000000 -0.88451005E-01 0.13939309E-02 2.0500000 -0.80593771E-01 0.12753400E-02 2.1000000 -0.67219846E-01 0.11181152E-02 2.1500000 -0.49662361E-01 0.83420017E-03 2.2000000 -0.34788618E-01 0.14716631E-02 2.2500000 -0.15282882E-01 0.11583199E-02 2.3000000 -0.29828317E-02 0.65263897E-03 2.3500000 0.51659062E-02 0.16556445E-02 2.4000000 0.14716627E-01 0.62158168E-03 2.4500000 0.28829380E-01 0.97902434E-03 2.5000000 0.50847200E-01 0.10276252E-02 2.5500000 0.72611264E-01 0.96283040E-03 2.6000000 0.91389938E-01 0.11710571E-02 2.6500000 0.10556673 0.72508985E-03 2.7000000 0.11369489 0.43853444E-03 2.7500000 0.11095279 0.82093748E-03 2.8000000 0.94173407E-01 0.20321391E-02 2.8500000 0.65234354E-01 0.51004932E-03 2.9000000 0.31916236E-01 0.11435893E-02 2.9500000 0.18787539E-02 0.54063656E-03 3.0000000 -0.24271287E-01 0.17660076E-02 3.0500000 -0.44730546E-01 0.66282736E-03 3.1000000 -0.56144766E-01 0.13193643E-02 3.1500000 -0.64994845E-01 0.11916199E-02 3.2000000 -0.71346341E-01 0.97705937E-03 3.2500000 -0.71292117E-01 0.83519048E-03 3.3000000 -0.69290062E-01 0.14797122E-02 3.3500000 -0.66598890E-01 0.19544243E-03 3.4000000 -0.58010026E-01 0.14782112E-02 3.4500000 -0.46623898E-01 0.11832197E-02 3.5000000 -0.34155881E-01 0.61598219E-03 3.5500000 -0.22491111E-01 0.65931513E-03 3.6000000 -0.13999316E-01 0.10222444E-02 3.6500000 -0.78418094E-02 0.39403738E-03 3.7000000 -0.29995136E-02 0.49093223E-03 3.7500000 0.13689936E-02 0.14942908E-02 3.8000000 0.54157810E-02 0.12829293E-02 3.8500000 0.10300627E-01 0.41711521E-03 3.9000000 0.16890842E-01 0.89047010E-03 3.9500000 0.24224466E-01 0.95035695E-03 4.0000000 0.30043218E-01 0.12471465E-02 4.0500000 0.34323827E-01 0.16596821E-03 4.1000000 0.39027112E-01 0.10849933E-02 4.1500000 0.46473373E-01 0.10510272E-02 4.2000000 0.53910811E-01 0.75134321E-03 4.2500000 0.58380987E-01 0.84062826E-03 4.3000000 0.59387521E-01 0.13721545E-02 4.3500000 0.55421029E-01 0.13977165E-02 4.4000000 0.45586579E-01 0.15724029E-02 4.4500000 0.29654943E-01 0.21337163E-02 4.5000000 0.85051410E-02 0.10906372E-02 4.5500000 -0.14022749E-01 0.47129821E-03 4.6000000 -0.34570370E-01 0.10305736E-02 4.6500000 -0.51428006E-01 0.20188593E-02 4.7000000 -0.62099585E-01 0.13062224E-02 4.7500000 -0.66622824E-01 0.66834987E-03 4.8000000 -0.66042176E-01 0.11010971E-02 4.8500000 -0.59017278E-01 0.38915768E-03 4.9000000 -0.49093710E-01 0.81485668E-03 4.9500000 -0.38013656E-01 0.94241691E-03 5.0000000 -0.24447484E-01 0.46290653E-03 5.0500000 -0.10753992E-01 0.20416346E-03 5.1000000 0.24725219E-02 0.48716676E-03 5.1500000 0.14121132E-01 0.83232673E-03 5.2000000 0.17903172E-01 0.47938904E-03 5.2500000 0.20140880E-01 0.24623697E-03 5.3000000 0.24904437E-01 0.79581280E-03 5.3500000 0.33025865E-01 0.91733856E-03 5.4000000 0.38897519E-01 0.64574179E-03 5.4500000 0.39869563E-01 0.81581832E-03 5.5000000 0.35499858E-01 0.44693259E-03 5.5500000 0.29351700E-01 0.61422924E-03 5.6000000 0.21867557E-01 0.84123185E-03 5.6500000 0.14623778E-01 0.49587390E-03 5.7000000 0.99640760E-02 0.93682760E-03 5.7500000 0.59993141E-02 0.40719137E-03 5.8000000 0.13759229E-02 0.31046812E-03 5.8500000 -0.53400167E-02 0.43773774E-03 5.9000000 -0.16609478E-01 0.34659759E-03 5.9500000 -0.27712594E-01 0.47851805E-03 6.0000000 -0.35358734E-01 0.23484543E-03 6.0500000 -0.37534788E-01 0.79750512E-03 6.1000000 -0.35678932E-01 0.20814747E-03 6.1500000 -0.30700634E-01 0.81931150E-03 6.2000000 -0.23221444E-01 0.95975210E-03 6.2500000 -0.13124485E-01 0.84762105E-03 6.3000000 -0.14063990E-02 0.10585844E-02 6.3500000 0.10555476E-01 0.61652113E-03 6.4000000 0.20816818E-01 0.94173498E-04 6.4500000 0.25026973E-01 0.54287977E-03 6.5000000 0.23996951E-01 0.71855900E-03 6.5500000 0.19734504E-01 0.57565500E-03 6.6000000 0.14684795E-01 0.82813929E-03 6.6500000 0.10216500E-01 0.10458332E-02 6.7000000 0.71759037E-02 0.67835836E-03 6.7500000 0.58384299E-02 0.11495189E-02 6.8000000 0.57315829E-02 0.87862498E-03 6.8500000 0.73931322E-02 0.81354137E-03 6.9000000 0.90894886E-02 0.60974696E-03 6.9500000 0.45800156E-02 0.37946059E-03 7.0000000 -0.46373562E-02 0.49905575E-03 7.0500000 -0.15701197E-01 0.36967670E-03 7.1000000 -0.24554916E-01 0.17772359E-02 7.1500000 -0.27320211E-01 0.82554630E-03 7.2000000 -0.24784708E-01 0.41368490E-03 7.2500000 -0.18371022E-01 0.70246917E-03 7.3000000 -0.95307596E-02 0.46561279E-03 7.3500000 0.30408526E-03 0.82254485E-03 7.4000000 0.96524806E-02 0.38427204E-03 7.4500000 0.16941393E-01 0.31310658E-03 7.5000000 0.20058603E-01 0.64336040E-03 7.5500000 0.18423492E-01 0.42039282E-03 7.6000000 0.13648025E-01 0.39074117E-03 7.6500000 0.10238554E-01 0.10552844E-02 7.7000000 0.75711356E-02 0.92371775E-03 7.7500000 0.56368967E-02 0.76694428E-03 7.8000000 0.42229389E-02 0.15621163E-03 7.8500000 0.25101085E-02 0.88735757E-03 7.9000000 -0.12556343E-02 0.50219381E-03 7.9500000 -0.75948498E-02 0.11561042E-02 8.0000000 -0.15477134E-01 0.65681414E-03 8.0500000 -0.22253209E-01 0.67164793E-03 8.1000000 -0.25203985E-01 0.56224985E-03 8.1500000 -0.22304557E-01 0.10873221E-02 8.2000000 -0.13716445E-01 0.26054647E-03 8.2500000 -0.35472857E-02 0.47026697E-03 8.3000000 0.51671802E-02 0.42576489E-03 8.3500000 0.10941601E-01 0.46802604E-03 8.4000000 0.15857898E-01 0.13586233E-02 8.4500000 0.19219928E-01 0.16726904E-02 8.5000000 0.19850541E-01 0.10263989E-02 8.5500000 0.17996190E-01 0.66563480E-03 8.6000000 0.14334136E-01 0.15542829E-03 8.6500000 0.89161850E-02 0.32909125E-03 8.7000000 0.11415932E-02 0.82889304E-03 8.7500000 -0.41831635E-02 0.48859239E-03 8.8000000 -0.62431259E-02 0.65882720E-03 8.8500000 -0.59946013E-02 0.97646280E-03 8.9000000 -0.59380174E-02 0.61208077E-03 8.9500000 -0.69421098E-02 0.60597276E-03 9.0000000 -0.88650695E-02 0.90133084E-03 9.0500000 -0.10575105E-01 0.67198213E-03 9.1000000 -0.10999920E-01 0.44767156E-03 9.1500000 -0.10401828E-01 0.61052836E-03 9.2000000 -0.87392130E-02 0.14634365E-02 9.2500000 -0.32653836E-02 0.51490120E-03 9.3000000 0.40352608E-02 0.66270499E-03 9.3500000 0.11372472E-01 0.12778284E-02 9.4000000 0.17171866E-01 0.18209808E-02 ��������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal2_100.chi��������������������������������������������0000644�0001750�0001750�00000022732�10103452650�021656� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.100 (bal2ybco_100) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.101 (bal2ybco_101) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.102 (bal2ybco_102) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0500000 0.15203503 0.14376892E-01 1.1000000 0.13966913 0.11507422E-01 1.1500000 0.10649458 0.84732389E-02 1.2000000 0.70911311E-01 0.60762392E-02 1.2500000 0.47124765E-01 0.36404023E-02 1.3000000 0.26792258E-01 0.33346383E-02 1.3500000 0.14980078E-01 0.14766159E-02 1.4000000 0.47242707E-02 0.24078766E-02 1.4500000 -0.28026229E-02 0.61151470E-03 1.5000000 -0.54199301E-02 0.10890616E-02 1.5500000 -0.50549890E-02 0.23250975E-02 1.6000000 -0.13325364E-02 0.31558195E-02 1.6500000 0.37977555E-02 0.26637722E-02 1.7000000 0.39716784E-02 0.29969569E-02 1.7500000 -0.83328544E-02 0.33767324E-02 1.8000000 -0.33907922E-01 0.29207946E-02 1.8500000 -0.66310685E-01 0.32564412E-02 1.9000000 -0.88960011E-01 0.43773081E-02 1.9500000 -0.96760881E-01 0.32100839E-02 2.0000000 -0.94365004E-01 0.26311723E-02 2.0500000 -0.85800196E-01 0.59896691E-03 2.1000000 -0.71926065E-01 0.20390060E-02 2.1500000 -0.53498982E-01 0.84547263E-03 2.2000000 -0.41093328E-01 0.65027960E-03 2.2500000 -0.16289599E-01 0.15175319E-02 2.3000000 -0.31025012E-02 0.22243257E-02 2.3500000 0.77557452E-02 0.14286188E-02 2.4000000 0.16608535E-01 0.82289738E-03 2.4500000 0.33313219E-01 0.13765619E-02 2.5000000 0.54831184E-01 0.48998881E-03 2.5500000 0.76200792E-01 0.14160603E-02 2.6000000 0.96228372E-01 0.21464740E-02 2.6500000 0.11012189 0.29238937E-02 2.7000000 0.11858043 0.15988180E-02 2.7500000 0.11557760 0.13385811E-02 2.8000000 0.97623441E-01 0.57612374E-03 2.8500000 0.69772864E-01 0.83609886E-03 2.9000000 0.35603663E-01 0.32517918E-02 2.9500000 0.64754588E-02 0.19474202E-02 3.0000000 -0.22473413E-01 0.20036055E-02 3.0500000 -0.42513657E-01 0.10485464E-02 3.1000000 -0.57381178E-01 0.21038681E-02 3.1500000 -0.66068583E-01 0.10640017E-02 3.2000000 -0.69050077E-01 0.15916537E-02 3.2500000 -0.72228947E-01 0.50002208E-03 3.3000000 -0.70216340E-01 0.12771951E-02 3.3500000 -0.64348731E-01 0.42576975E-03 3.4000000 -0.55755847E-01 0.13750799E-02 3.4500000 -0.46983460E-01 0.11709197E-02 3.5000000 -0.37313818E-01 0.11724523E-02 3.5500000 -0.25308291E-01 0.17182935E-02 3.6000000 -0.17026967E-01 0.18657008E-02 3.6500000 -0.10657444E-01 0.28825152E-02 3.7000000 -0.52027379E-02 0.34534415E-02 3.7500000 -0.20945426E-02 0.19219955E-02 3.8000000 0.12845330E-02 0.11653425E-02 3.8500000 0.53956849E-02 0.83281526E-03 3.9000000 0.10562781E-01 0.27430757E-02 3.9500000 0.20480919E-01 0.18428979E-02 4.0000000 0.28010237E-01 0.81081252E-03 4.0500000 0.31651497E-01 0.50103046E-03 4.1000000 0.35716828E-01 0.57866643E-03 4.1500000 0.43556911E-01 0.84788167E-03 4.2000000 0.51900307E-01 0.14006981E-02 4.2500000 0.56900263E-01 0.82477161E-03 4.3000000 0.57834231E-01 0.11475447E-02 4.3500000 0.54924198E-01 0.74952876E-03 4.4000000 0.47328150E-01 0.14789242E-02 4.4500000 0.33617188E-01 0.13622951E-02 4.5000000 0.12908004E-01 0.13386717E-02 4.5500000 -0.99273101E-02 0.23069104E-02 4.6000000 -0.30138994E-01 0.14433100E-02 4.6500000 -0.45129485E-01 0.13588608E-02 4.7000000 -0.54397920E-01 0.10229316E-02 4.7500000 -0.58523406E-01 0.63448593E-03 4.8000000 -0.58484303E-01 0.56192261E-03 4.8500000 -0.52367263E-01 0.12552480E-02 4.9000000 -0.43486820E-01 0.12469563E-02 4.9500000 -0.33989566E-01 0.80990166E-03 5.0000000 -0.23469773E-01 0.17664858E-02 5.0500000 -0.12028624E-01 0.10255056E-02 5.1000000 -0.77212412E-03 0.29970970E-03 5.1500000 0.84719231E-02 0.88555001E-03 5.2000000 0.11895356E-01 0.26565119E-03 5.2500000 0.14128634E-01 0.13882349E-02 5.3000000 0.18803805E-01 0.25369245E-02 5.3500000 0.27673278E-01 0.65518303E-03 5.4000000 0.35112682E-01 0.43580843E-03 5.4500000 0.36679345E-01 0.44719447E-03 5.5000000 0.30841209E-01 0.23501219E-03 5.5500000 0.24933171E-01 0.10560766E-02 5.6000000 0.18896951E-01 0.59485153E-03 5.6500000 0.13700789E-01 0.71716634E-03 5.7000000 0.11193196E-01 0.85736903E-03 5.7500000 0.79771993E-02 0.28450395E-03 5.8000000 0.38301120E-02 0.12631878E-02 5.8500000 -0.14167030E-02 0.19424491E-02 5.9000000 -0.10516275E-01 0.19446964E-02 5.9500000 -0.20085652E-01 0.13249734E-02 6.0000000 -0.27406699E-01 0.55325343E-03 6.0500000 -0.30445735E-01 0.58836862E-03 6.1000000 -0.30028921E-01 0.17196016E-03 6.1500000 -0.27155795E-01 0.95802953E-03 6.2000000 -0.22427024E-01 0.11654808E-02 6.2500000 -0.14995358E-01 0.81440968E-03 6.3000000 -0.59319002E-02 0.12205146E-02 6.3500000 0.31656115E-02 0.20208756E-02 6.4000000 0.10289920E-01 0.17558769E-02 6.4500000 0.14028722E-01 0.61653098E-03 6.5000000 0.14025912E-01 0.10897965E-02 6.5500000 0.11342245E-01 0.62109646E-03 6.6000000 0.96094038E-02 0.32472656E-03 6.6500000 0.83303443E-02 0.11274029E-02 6.7000000 0.75980670E-02 0.17191430E-02 6.7500000 0.76737221E-02 0.12173859E-02 6.8000000 0.91843304E-02 0.85359804E-03 6.8500000 0.11412341E-01 0.27831863E-03 6.9000000 0.12348497E-01 0.16602949E-02 6.9500000 0.75680598E-02 0.96004418E-03 7.0000000 -0.16637044E-02 0.70472766E-03 7.0500000 -0.11778797E-01 0.66858727E-03 7.1000000 -0.18150393E-01 0.77580437E-03 7.1500000 -0.20206722E-01 0.67967703E-03 7.2000000 -0.18224834E-01 0.12583750E-02 7.2500000 -0.13001362E-01 0.15839384E-02 7.3000000 -0.57087844E-02 0.69382398E-03 7.3500000 0.16031640E-02 0.54486489E-03 7.4000000 0.80781005E-02 0.10014814E-02 7.4500000 0.13339234E-01 0.21780154E-02 7.5000000 0.16460478E-01 0.11782646E-02 7.5500000 0.15880611E-01 0.67050271E-03 7.6000000 0.12273787E-01 0.23484817E-02 7.6500000 0.98287022E-02 0.15975254E-02 7.7000000 0.72777828E-02 0.11415286E-02 7.7500000 0.56584159E-02 0.48181530E-03 7.8000000 0.57689360E-02 0.13959952E-02 7.8500000 0.35552928E-02 0.17904376E-02 7.9000000 -0.78451555E-03 0.15587431E-02 7.9500000 -0.70355760E-02 0.12984943E-02 8.0000000 -0.15549065E-01 0.14354019E-02 8.0500000 -0.22159823E-01 0.94835705E-03 8.1000000 -0.25773150E-01 0.97268571E-03 8.1500000 -0.25897513E-01 0.65801006E-03 8.2000000 -0.18608943E-01 0.14345054E-02 8.2500000 -0.95961101E-02 0.21120667E-02 8.3000000 -0.22091199E-02 0.17253332E-02 8.3500000 0.38441592E-02 0.11492796E-02 8.4000000 0.83786372E-02 0.45613153E-03 8.4500000 0.11284119E-01 0.29207484E-03 8.5000000 0.12698732E-01 0.74098054E-03 8.5500000 0.13569337E-01 0.18624722E-02 8.6000000 0.13316160E-01 0.22144132E-02 8.6500000 0.11964761E-01 0.92176506E-03 8.7000000 0.10275898E-01 0.19579754E-02 8.7500000 0.87935520E-02 0.28246626E-02 8.8000000 0.83564733E-02 0.20964810E-02 8.8500000 0.87981981E-02 0.11678159E-02 8.9000000 0.57532028E-02 0.69150286E-03 8.9500000 0.11906410E-02 0.94055140E-03 9.0000000 -0.33215560E-02 0.69305193E-03 9.0500000 -0.69117659E-02 0.79825340E-03 9.1000000 -0.89279216E-02 0.83350735E-03 9.1500000 -0.95289352E-02 0.66085926E-03 9.2000000 -0.90434375E-02 0.10856381E-02 9.2500000 -0.70319769E-02 0.79842454E-03 9.3000000 -0.55347403E-02 0.12724107E-02 9.3500000 -0.54610121E-02 0.27413125E-02 9.4000000 -0.66125074E-02 0.36213660E-02 ��������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal3_010.chi��������������������������������������������0000644�0001750�0001750�00000023314�10103452650�021654� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.010 (bal3ybco_010) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.011 (bal3ybco_011) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.012 (bal3ybco_012) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 -0.40541413 0.70219787 1.0500000 -0.97422493 0.17040360 1.1000000 -0.54394201 0.10908755 1.1500000 -0.21108069 0.91794252E-01 1.2000000 0.60538535E-01 0.76601052E-01 1.2500000 0.26283241 0.60321508E-01 1.3000000 0.37590467 0.49971414E-01 1.3500000 0.40659276 0.40853182E-01 1.4000000 0.37861140 0.29009627E-01 1.4500000 0.32377414 0.18754595E-01 1.5000000 0.26314902 0.92872085E-02 1.5500000 0.20194944 0.60334233E-02 1.6000000 0.13939124 0.55521939E-02 1.6500000 0.81371254E-01 0.60106470E-02 1.7000000 0.28699963E-01 0.80365880E-02 1.7500000 -0.13911725E-01 0.10031569E-01 1.8000000 -0.44702057E-01 0.11502508E-01 1.8500000 -0.61658979E-01 0.12423355E-01 1.9000000 -0.79380471E-01 0.10689095E-01 1.9500000 -0.10520782 0.95603879E-02 2.0000000 -0.13591148 0.85570033E-02 2.0500000 -0.15764265 0.67231332E-02 2.1000000 -0.16442561 0.64227544E-02 2.1500000 -0.15917864 0.48015449E-02 2.2000000 -0.14482125 0.43920635E-02 2.2500000 -0.12240336 0.39175480E-02 2.3000000 -0.94052338E-01 0.36144002E-02 2.3500000 -0.67287737E-01 0.26658438E-02 2.4000000 -0.40364080E-01 0.14372431E-02 2.4500000 -0.18817009E-01 0.60665221E-03 2.5000000 0.75208145E-03 0.10470368E-03 2.5500000 0.18079880E-01 0.11509210E-02 2.6000000 0.37545662E-01 0.79747480E-03 2.6500000 0.60035992E-01 0.13907498E-02 2.7000000 0.82299342E-01 0.37861337E-02 2.7500000 0.10273538 0.21628554E-02 2.8000000 0.12083703 0.18893813E-02 2.8500000 0.13312536 0.12514307E-02 2.9000000 0.13261058 0.20723432E-02 2.9500000 0.11819156 0.16218842E-02 3.0000000 0.90929263E-01 0.31401271E-02 3.0500000 0.59693954E-01 0.32894490E-02 3.1000000 0.26208810E-01 0.24443359E-02 3.1500000 -0.16181272E-02 0.13563705E-02 3.2000000 -0.24831260E-01 0.22738045E-02 3.2500000 -0.39779162E-01 0.10071418E-02 3.3000000 -0.52476712E-01 0.17035407E-02 3.3500000 -0.59425541E-01 0.24988427E-02 3.4000000 -0.62884724E-01 0.12118409E-02 3.4500000 -0.65059517E-01 0.55518796E-03 3.5000000 -0.63019707E-01 0.77468550E-03 3.5500000 -0.56813269E-01 0.51370253E-03 3.6000000 -0.47282439E-01 0.18007928E-03 3.6500000 -0.36862059E-01 0.47864878E-03 3.7000000 -0.29582853E-01 0.43763927E-03 3.7500000 -0.23832777E-01 0.90371601E-03 3.8000000 -0.18896582E-01 0.10252962E-02 3.8500000 -0.15112922E-01 0.72718855E-03 3.9000000 -0.11669773E-01 0.77774095E-03 3.9500000 -0.67087543E-02 0.13820256E-02 4.0000000 -0.13909822E-03 0.15742732E-02 4.0500000 0.66017319E-02 0.14673010E-02 4.1000000 0.11534917E-01 0.13014060E-02 4.1500000 0.17116733E-01 0.11316870E-02 4.2000000 0.25454123E-01 0.95303312E-03 4.2500000 0.35716991E-01 0.15479905E-02 4.3000000 0.45508413E-01 0.10292358E-02 4.3500000 0.53804281E-01 0.68948990E-03 4.4000000 0.59043779E-01 0.96277943E-03 4.4500000 0.55803943E-01 0.83775996E-03 4.5000000 0.48358764E-01 0.25721480E-03 4.5500000 0.36085099E-01 0.67360079E-03 4.6000000 0.16892667E-01 0.10531404E-02 4.6500000 -0.38892621E-02 0.53857948E-03 4.7000000 -0.23471275E-01 0.87226788E-03 4.7500000 -0.38406105E-01 0.14806820E-02 4.8000000 -0.45397362E-01 0.72245098E-03 4.8500000 -0.48587031E-01 0.68065461E-03 4.9000000 -0.47622214E-01 0.30391032E-03 4.9500000 -0.42587613E-01 0.66670827E-03 5.0000000 -0.35108524E-01 0.14821263E-02 5.0500000 -0.26046341E-01 0.97694172E-03 5.1000000 -0.16385023E-01 0.12266886E-02 5.1500000 -0.72465196E-02 0.94548242E-03 5.2000000 0.22367132E-02 0.53328437E-03 5.2500000 0.80301245E-02 0.96980408E-03 5.3000000 0.10279038E-01 0.61858602E-03 5.3500000 0.12628087E-01 0.87192441E-03 5.4000000 0.17373087E-01 0.24713388E-03 5.4500000 0.24319859E-01 0.85296805E-03 5.5000000 0.30905110E-01 0.99029937E-03 5.5500000 0.31860294E-01 0.59397065E-03 5.6000000 0.27049782E-01 0.41804942E-03 5.6500000 0.19881938E-01 0.62831373E-03 5.7000000 0.14768091E-01 0.74105159E-03 5.7500000 0.11100530E-01 0.16154035E-02 5.8000000 0.83836477E-02 0.14373583E-02 5.8500000 0.52753745E-02 0.99453534E-03 5.9000000 -0.42844956E-03 0.11532593E-03 5.9500000 -0.25559590E-01 0.37869768E-03 6.0000000 -0.39492587E-01 0.15779929E-02 6.0500000 -0.24596046E-01 0.86558334E-03 6.1000000 -0.22113852E-01 0.21577836E-03 6.1500000 -0.22343855E-01 0.42378248E-03 6.2000000 -0.21219128E-01 0.32184839E-03 6.2500000 -0.17414925E-01 0.66633562E-03 6.3000000 -0.10894408E-01 0.60762505E-03 6.3500000 -0.22559220E-02 0.10327516E-02 6.4000000 0.65601526E-02 0.11480404E-02 6.4500000 0.13096988E-01 0.54894618E-03 6.5000000 0.15401824E-01 0.30587881E-03 6.5500000 0.14498304E-01 0.42702870E-03 6.6000000 0.12359026E-01 0.52536173E-03 6.6500000 0.95750376E-02 0.13546726E-03 6.7000000 0.81598452E-02 0.10517170E-02 6.7500000 0.84396233E-02 0.17867625E-02 6.8000000 0.91384384E-02 0.50833397E-03 6.8500000 0.11908527E-01 0.40243750E-03 6.9000000 0.14434453E-01 0.52294985E-03 6.9500000 0.13558434E-01 0.41136985E-03 7.0000000 0.66997250E-02 0.76797446E-03 7.0500000 -0.37598536E-02 0.11290006E-02 7.1000000 -0.14199319E-01 0.14433187E-02 7.1500000 -0.20660561E-01 0.10651526E-02 7.2000000 -0.21324318E-01 0.72223044E-03 7.2500000 -0.17766253E-01 0.27564275E-03 7.3000000 -0.11908006E-01 0.20687325E-03 7.3500000 -0.54031762E-02 0.70686790E-03 7.4000000 0.91986636E-04 0.48608098E-03 7.4500000 0.49230780E-02 0.10621525E-03 7.5000000 0.93288187E-02 0.49995722E-03 7.5500000 0.10072879E-01 0.44384251E-03 7.6000000 0.86905247E-02 0.71318785E-03 7.6500000 0.63981373E-02 0.42786295E-03 7.7000000 0.39779631E-02 0.15861432E-04 7.7500000 0.38608859E-02 0.28300529E-03 7.8000000 0.52817380E-02 0.92787466E-03 7.8500000 0.67375092E-02 0.13868804E-02 7.9000000 0.70291221E-02 0.54677069E-03 7.9500000 0.53752041E-02 0.29825937E-03 8.0000000 0.97649789E-03 0.40826641E-03 8.0500000 -0.64316200E-02 0.16030635E-03 8.1000000 -0.14304258E-01 0.10037472E-03 8.1500000 -0.20050094E-01 0.18478705E-03 8.2000000 -0.21683199E-01 0.30915061E-03 8.2500000 -0.18288294E-01 0.39982031E-03 8.3000000 -0.12142689E-01 0.69227643E-03 8.3500000 -0.47104478E-02 0.73412268E-03 8.4000000 0.26617227E-02 0.61144186E-03 8.4500000 0.71701171E-02 0.17979127E-03 8.5000000 0.10313402E-01 0.17043639E-03 8.5500000 0.12898634E-01 0.29084780E-03 8.6000000 0.14083732E-01 0.71184854E-03 8.6500000 0.12923065E-01 0.34238884E-03 8.7000000 0.10456985E-01 0.79541145E-03 8.7500000 0.83326997E-02 0.67144935E-03 8.8000000 0.63203001E-02 0.19719927E-03 8.8500000 0.50721691E-02 0.21126490E-03 8.9000000 0.43284989E-02 0.39608699E-03 8.9500000 0.26975339E-02 0.67128958E-03 9.0000000 -0.95638949E-03 0.41657397E-03 9.0500000 -0.58031110E-02 0.10246736E-02 9.1000000 -0.10252923E-01 0.10084351E-02 9.1500000 -0.12068803E-01 0.36622746E-03 9.2000000 -0.11343357E-01 0.14692465E-03 9.2500000 -0.86923373E-02 0.49267076E-03 9.3000000 -0.50633552E-02 0.34498635E-03 9.3500000 -0.98780493E-03 0.28582541E-03 9.4000000 0.34611808E-02 0.55590871E-03 9.4500000 0.73238173E-02 0.22605417E-03 9.5000000 0.75193411E-02 0.21957655E-03 9.5500000 0.41800271E-02 0.17963650E-03 9.6000000 -0.15957378E-02 0.60331199E-03 9.6500000 -0.82838231E-02 0.73992513E-03 ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal3_100.chi��������������������������������������������0000644�0001750�0001750�00000023454�10103452650�021661� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.100 (bal3ybco_100) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.101 (bal3ybco_101) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.102 (bal3ybco_102) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 -0.45013131 0.77965030 1.0500000 -1.0678740 0.20862651 1.1000000 -0.59766543 0.12863812 1.1500000 -0.23360571 0.11169305 1.2000000 0.65759585E-01 0.85038656E-01 1.2500000 0.28420401 0.64805080E-01 1.3000000 0.40228424 0.48805636E-01 1.3500000 0.43202402 0.37173907E-01 1.4000000 0.40294594 0.29770031E-01 1.4500000 0.34022848 0.22630421E-01 1.5000000 0.27727162 0.59415910E-02 1.5500000 0.21310409 0.35212676E-02 1.6000000 0.14904905 0.60244561E-02 1.6500000 0.86399167E-01 0.90661045E-02 1.7000000 0.35254570E-01 0.11238189E-01 1.7500000 -0.86380788E-02 0.10347423E-01 1.8000000 -0.41266615E-01 0.10650716E-01 1.8500000 -0.62209326E-01 0.12054157E-01 1.9000000 -0.80331466E-01 0.10049920E-01 1.9500000 -0.10725260 0.11181710E-01 2.0000000 -0.13886703 0.96880557E-02 2.0500000 -0.16238237 0.87065851E-02 2.1000000 -0.16916008 0.69285776E-02 2.1500000 -0.16578609 0.48374351E-02 2.2000000 -0.15030530 0.36111696E-02 2.2500000 -0.12590296 0.26081277E-02 2.3000000 -0.98960157E-01 0.24145455E-02 2.3500000 -0.71557326E-01 0.25835029E-02 2.4000000 -0.43650402E-01 0.20369677E-02 2.4500000 -0.20912226E-01 0.13780272E-02 2.5000000 -0.13831331E-03 0.27973292E-02 2.5500000 0.17765036E-01 0.18153022E-02 2.6000000 0.36639068E-01 0.63706669E-03 2.6500000 0.58663945E-01 0.23655380E-02 2.7000000 0.81593162E-01 0.22340744E-02 2.7500000 0.10468902 0.81005674E-03 2.8000000 0.12356134 0.18726929E-02 2.8500000 0.13600281 0.54201653E-02 2.9000000 0.13654998 0.40950414E-02 2.9500000 0.12133554 0.28153790E-02 3.0000000 0.94956755E-01 0.19004312E-03 3.0500000 0.62674955E-01 0.15873809E-02 3.1000000 0.28811402E-01 0.19196964E-02 3.1500000 -0.10595791E-02 0.23248597E-02 3.2000000 -0.23327652E-01 0.69741060E-03 3.2500000 -0.40625429E-01 0.10269824E-02 3.3000000 -0.54402519E-01 0.17092229E-02 3.3500000 -0.59397450E-01 0.14205073E-02 3.4000000 -0.65428430E-01 0.14151299E-02 3.4500000 -0.67811458E-01 0.19654311E-02 3.5000000 -0.64626707E-01 0.18226703E-02 3.5500000 -0.58284074E-01 0.75420042E-03 3.6000000 -0.48447172E-01 0.10075847E-02 3.6500000 -0.37686354E-01 0.14317785E-02 3.7000000 -0.30320185E-01 0.28409611E-03 3.7500000 -0.24854490E-01 0.10713995E-02 3.8000000 -0.21012068E-01 0.10574478E-02 3.8500000 -0.17149470E-01 0.10235308E-02 3.9000000 -0.12886296E-01 0.57695479E-03 3.9500000 -0.76714546E-02 0.18339460E-02 4.0000000 -0.15812802E-02 0.20062070E-02 4.0500000 0.51836253E-02 0.11735688E-02 4.1000000 0.12276616E-01 0.18469452E-02 4.1500000 0.18654920E-01 0.12013828E-02 4.2000000 0.25902910E-01 0.13229986E-02 4.2500000 0.35262200E-01 0.14474719E-02 4.3000000 0.44568442E-01 0.20480222E-02 4.3500000 0.53733269E-01 0.14004879E-02 4.4000000 0.58597723E-01 0.21700596E-02 4.4500000 0.54446144E-01 0.95170270E-03 4.5000000 0.48929315E-01 0.96554227E-03 4.5500000 0.37610924E-01 0.12954296E-02 4.6000000 0.18823338E-01 0.77449117E-03 4.6500000 -0.23873333E-02 0.96362080E-03 4.7000000 -0.23583781E-01 0.69319868E-03 4.7500000 -0.37784509E-01 0.60570634E-03 4.8000000 -0.42008019E-01 0.44058690E-03 4.8500000 -0.45987260E-01 0.15597497E-02 4.9000000 -0.45768371E-01 0.57604386E-03 4.9500000 -0.41405110E-01 0.92520009E-03 5.0000000 -0.34514836E-01 0.10078187E-02 5.0500000 -0.24978582E-01 0.10040357E-02 5.1000000 -0.15408057E-01 0.70740410E-03 5.1500000 -0.68321702E-02 0.14847388E-02 5.2000000 0.26383855E-02 0.19614024E-02 5.2500000 0.79564027E-02 0.24297993E-02 5.3000000 0.10254048E-01 0.18310077E-02 5.3500000 0.12368802E-01 0.11455177E-02 5.4000000 0.17552192E-01 0.11370433E-02 5.4500000 0.23358280E-01 0.10131220E-02 5.5000000 0.27962263E-01 0.10634322E-02 5.5500000 0.29804239E-01 0.79635261E-03 5.6000000 0.25374541E-01 0.78417275E-03 5.6500000 0.19360090E-01 0.82322049E-03 5.7000000 0.14805782E-01 0.11017188E-02 5.7500000 0.10304186E-01 0.13055788E-02 5.8000000 0.70981206E-02 0.11291379E-02 5.8500000 0.46578115E-02 0.57421544E-03 5.9000000 -0.37797473E-03 0.86935024E-03 5.9500000 -0.22013903E-01 0.90284565E-03 6.0000000 -0.30681588E-01 0.19018156E-02 6.0500000 -0.23687902E-01 0.97415217E-03 6.1000000 -0.22077945E-01 0.92278304E-03 6.1500000 -0.21470361E-01 0.32424322E-03 6.2000000 -0.19332290E-01 0.49536024E-03 6.2500000 -0.14966669E-01 0.13182605E-02 6.3000000 -0.11312594E-01 0.13350757E-02 6.3500000 -0.40645981E-02 0.10224313E-02 6.4000000 0.50616460E-02 0.60164109E-03 6.4500000 0.11530188E-01 0.75757999E-03 6.5000000 0.12851609E-01 0.61002049E-03 6.5500000 0.11508495E-01 0.64140903E-03 6.6000000 0.95077940E-02 0.13655912E-02 6.6500000 0.83290348E-02 0.17356960E-02 6.7000000 0.70074399E-02 0.12982377E-02 6.7500000 0.60421101E-02 0.32133150E-03 6.8000000 0.63829212E-02 0.58445355E-03 6.8500000 0.89142145E-02 0.61419715E-03 6.9000000 0.99992244E-02 0.52578444E-03 6.9500000 0.79443051E-02 0.42757726E-03 7.0000000 0.24465276E-02 0.74689057E-03 7.0500000 -0.60497436E-02 0.47855162E-03 7.1000000 -0.14708206E-01 0.27066120E-03 7.1500000 -0.20156979E-01 0.62656049E-04 7.2000000 -0.19197832E-01 0.41886957E-03 7.2500000 -0.15160989E-01 0.33905580E-03 7.3000000 -0.94924029E-02 0.10536126E-02 7.3500000 -0.29704584E-02 0.11218636E-02 7.4000000 0.26055799E-02 0.81915832E-03 7.4500000 0.71526870E-02 0.76986449E-03 7.5000000 0.10229550E-01 0.13703505E-02 7.5500000 0.10103598E-01 0.77386432E-03 7.6000000 0.89391264E-02 0.68251862E-03 7.6500000 0.77711753E-02 0.98033551E-03 7.7000000 0.70320418E-02 0.89317664E-03 7.7500000 0.72179478E-02 0.91634222E-03 7.8000000 0.83152781E-02 0.64317725E-03 7.8500000 0.94789932E-02 0.22466623E-03 7.9000000 0.88431173E-02 0.84729791E-03 7.9500000 0.63991545E-02 0.46904294E-03 8.0000000 0.23301492E-02 0.10118330E-02 8.0500000 -0.32789666E-02 0.16205272E-02 8.1000000 -0.10920988E-01 0.62795139E-04 8.1500000 -0.16135674E-01 0.57451153E-03 8.2000000 -0.17111394E-01 0.10093466E-02 8.2500000 -0.14600131E-01 0.83803905E-03 8.3000000 -0.99893632E-02 0.24819331E-03 8.3500000 -0.44067168E-02 0.18556928E-03 8.4000000 0.79860313E-03 0.67723492E-03 8.4500000 0.39412732E-02 0.11351588E-02 8.5000000 0.63674741E-02 0.10353399E-02 8.5500000 0.82069935E-02 0.68788157E-03 8.6000000 0.87308319E-02 0.41618318E-03 8.6500000 0.80304541E-02 0.45196151E-03 8.7000000 0.63997483E-02 0.43292094E-03 8.7500000 0.42166452E-02 0.17538358E-03 8.8000000 0.19881999E-02 0.52283379E-03 8.8500000 0.77153243E-03 0.65206708E-03 8.9000000 -0.55290304E-04 0.38812775E-03 8.9500000 -0.18400029E-02 0.56075444E-03 9.0000000 -0.49494600E-02 0.85707044E-03 9.0500000 -0.84742838E-02 0.48557147E-03 9.1000000 -0.11195115E-01 0.36851137E-03 9.1500000 -0.11780467E-01 0.67751559E-03 9.2000000 -0.10580875E-01 0.67762784E-03 9.2500000 -0.79857929E-02 0.57394789E-03 9.3000000 -0.42874252E-02 0.45850210E-03 9.3500000 0.89430738E-03 0.39569568E-03 9.4000000 0.66067710E-02 0.45569866E-03 9.4500000 0.11400033E-01 0.16685904E-03 9.5000000 0.12994787E-01 0.20673533E-03 9.5500000 0.12564811E-01 0.10744725E-03 9.6000000 0.10504499E-01 0.42790352E-03 9.6500000 0.71989619E-02 0.65939453E-03 9.7000000 0.34708715E-02 0.54472319E-03 9.7500000 0.50864317E-03 0.29396926E-03 ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal2_200.chi��������������������������������������������0000644�0001750�0001750�00000022732�10103452650�021657� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.200 (bal2ybco_200) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.201 (bal2ybco_201) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.202 (bal2ybco_202) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0500000 0.84966422E-01 0.25302599E-01 1.1000000 0.91647968E-01 0.12850394E-01 1.1500000 0.73934991E-01 0.61383378E-02 1.2000000 0.53794409E-01 0.46351875E-02 1.2500000 0.35328840E-01 0.10833239E-02 1.3000000 0.24898237E-01 0.27898329E-02 1.3500000 0.16853841E-01 0.11478924E-02 1.4000000 0.86612620E-02 0.29669265E-02 1.4500000 0.68001580E-02 0.77905942E-03 1.5000000 0.86217914E-02 0.26716317E-02 1.5500000 0.97735789E-02 0.31551260E-02 1.6000000 0.15390258E-01 0.11073228E-02 1.6500000 0.21242669E-01 0.20292282E-02 1.7000000 0.19896826E-01 0.44515616E-02 1.7500000 0.57502516E-02 0.27897379E-02 1.8000000 -0.23250685E-01 0.25934178E-02 1.8500000 -0.58408576E-01 0.19263050E-02 1.9000000 -0.84858277E-01 0.82267037E-03 1.9500000 -0.96356770E-01 0.26953213E-02 2.0000000 -0.95977271E-01 0.26171492E-02 2.0500000 -0.89737360E-01 0.28037845E-02 2.1000000 -0.76705308E-01 0.39359213E-02 2.1500000 -0.57803260E-01 0.18461173E-02 2.2000000 -0.47871148E-01 0.22955058E-02 2.2500000 -0.20482244E-01 0.38891445E-02 2.3000000 -0.10021547E-01 0.31284735E-02 2.3500000 0.12273618E-02 0.46453325E-03 2.4000000 0.13478395E-01 0.18290001E-02 2.4500000 0.28817341E-01 0.85031010E-03 2.5000000 0.51212641E-01 0.14719158E-02 2.5500000 0.74203276E-01 0.17719213E-02 2.6000000 0.92191707E-01 0.78780185E-03 2.6500000 0.11111708 0.54624622E-03 2.7000000 0.11833002 0.92659277E-03 2.7500000 0.11695562 0.16697023E-02 2.8000000 0.10022157 0.11086594E-02 2.8500000 0.70777219E-01 0.25515196E-02 2.9000000 0.39305734E-01 0.30383167E-02 2.9500000 0.57930770E-02 0.49108441E-02 3.0000000 -0.20890266E-01 0.45047749E-02 3.0500000 -0.41886245E-01 0.49636784E-02 3.1000000 -0.57652636E-01 0.37251496E-02 3.1500000 -0.66392412E-01 0.92376694E-03 3.2000000 -0.73700001E-01 0.63148673E-03 3.2500000 -0.72605584E-01 0.11080463E-02 3.3000000 -0.69960291E-01 0.10290318E-02 3.3500000 -0.65282976E-01 0.32620647E-03 3.4000000 -0.56773838E-01 0.71904937E-03 3.4500000 -0.44744156E-01 0.18753139E-02 3.5000000 -0.33184367E-01 0.30125969E-02 3.5500000 -0.23125060E-01 0.21237926E-02 3.6000000 -0.14697315E-01 0.12874619E-02 3.6500000 -0.84692131E-02 0.58006986E-03 3.7000000 -0.52192496E-02 0.87874379E-03 3.7500000 -0.18667684E-02 0.66591195E-03 3.8000000 0.31217474E-02 0.12449772E-02 3.8500000 0.70129455E-02 0.12494500E-02 3.9000000 0.85493477E-02 0.23573449E-02 3.9500000 0.12998166E-01 0.32959246E-02 4.0000000 0.26774561E-01 0.41135868E-02 4.0500000 0.34256691E-01 0.28252089E-02 4.1000000 0.40091682E-01 0.24986689E-02 4.1500000 0.47807279E-01 0.40725049E-02 4.2000000 0.54455627E-01 0.20635697E-02 4.2500000 0.58854120E-01 0.89511241E-03 4.3000000 0.59282446E-01 0.95731664E-03 4.3500000 0.54407783E-01 0.22132570E-02 4.4000000 0.46445587E-01 0.34600659E-02 4.4500000 0.31643132E-01 0.39597665E-02 4.5000000 0.92932667E-02 0.29897873E-02 4.5500000 -0.12900857E-01 0.23731525E-02 4.6000000 -0.31852434E-01 0.21446053E-02 4.6500000 -0.45462808E-01 0.28575787E-02 4.7000000 -0.52959551E-01 0.19997268E-02 4.7500000 -0.57447932E-01 0.13158827E-02 4.8000000 -0.57801100E-01 0.14169094E-02 4.8500000 -0.53282475E-01 0.20433844E-02 4.9000000 -0.45577668E-01 0.91002588E-03 4.9500000 -0.34291231E-01 0.42297233E-03 5.0000000 -0.22155760E-01 0.21021998E-02 5.0500000 -0.12873638E-01 0.22900128E-02 5.1000000 -0.23556067E-02 0.15910344E-02 5.1500000 0.57299099E-02 0.87773723E-03 5.2000000 0.95670624E-02 0.20377136E-02 5.2500000 0.13588989E-01 0.60055582E-03 5.3000000 0.19010159E-01 0.13806597E-02 5.3500000 0.26069722E-01 0.40825400E-03 5.4000000 0.33413611E-01 0.13067478E-02 5.4500000 0.35878092E-01 0.79208114E-03 5.5000000 0.31396402E-01 0.15248232E-02 5.5500000 0.21898937E-01 0.17542426E-02 5.6000000 0.17182062E-01 0.20651586E-02 5.6500000 0.13659859E-01 0.15402841E-02 5.7000000 0.10321904E-01 0.11058798E-02 5.7500000 0.66510358E-02 0.29691249E-02 5.8000000 0.39523394E-02 0.13700455E-02 5.8500000 -0.75195250E-03 0.39703360E-03 5.9000000 -0.90368942E-02 0.35378726E-03 5.9500000 -0.17170521E-01 0.28107301E-03 6.0000000 -0.23129973E-01 0.84816530E-03 6.0500000 -0.25864374E-01 0.11992803E-02 6.1000000 -0.25203693E-01 0.15293838E-02 6.1500000 -0.22866600E-01 0.55134589E-03 6.2000000 -0.18787870E-01 0.61373936E-03 6.2500000 -0.12475502E-01 0.91554083E-03 6.3000000 -0.32310972E-02 0.78390599E-03 6.3500000 0.54847806E-02 0.15056949E-02 6.4000000 0.11432218E-01 0.11454936E-02 6.4500000 0.13204777E-01 0.11510620E-02 6.5000000 0.11258541E-01 0.95472849E-04 6.5500000 0.87968646E-02 0.13822836E-02 6.6000000 0.78880628E-02 0.17944478E-02 6.6500000 0.70684039E-02 0.89773042E-03 6.7000000 0.64521903E-02 0.31316930E-03 6.7500000 0.61304426E-02 0.21297615E-03 6.8000000 0.62720484E-02 0.53727136E-03 6.8500000 0.74370925E-02 0.93413648E-03 6.9000000 0.72282563E-02 0.17940061E-02 6.9500000 0.38079528E-02 0.21681976E-02 7.0000000 -0.32438673E-02 0.87772777E-03 7.0500000 -0.97729198E-02 0.87337747E-03 7.1000000 -0.13576004E-01 0.53089322E-03 7.1500000 -0.14030121E-01 0.62038866E-03 7.2000000 -0.13960214E-01 0.13331668E-02 7.2500000 -0.10727913E-01 0.18329988E-02 7.3000000 -0.40602410E-02 0.53462216E-03 7.3500000 0.40968820E-03 0.77586376E-03 7.4000000 0.46158375E-02 0.15881105E-02 7.4500000 0.78256444E-02 0.17179680E-02 7.5000000 0.84602221E-02 0.10570583E-02 7.5500000 0.79095044E-02 0.75540298E-03 7.6000000 0.61599220E-02 0.52660803E-03 7.6500000 0.40956415E-02 0.99161183E-03 7.7000000 0.54413714E-02 0.92363750E-03 7.7500000 0.56699835E-02 0.98264887E-03 7.8000000 0.44602405E-02 0.43688076E-03 7.8500000 0.33911344E-02 0.14159959E-02 7.9000000 0.11524745E-02 0.38679985E-03 7.9500000 -0.23476345E-02 0.31771367E-03 8.0000000 -0.68327340E-02 0.78919313E-03 8.0500000 -0.12756608E-01 0.49163605E-03 8.1000000 -0.16090840E-01 0.75206580E-03 8.1500000 -0.14948638E-01 0.82553222E-03 8.2000000 -0.93703325E-02 0.74001318E-03 8.2500000 -0.39449612E-02 0.48935425E-03 8.3000000 0.19890131E-02 0.49641129E-03 8.3500000 0.81770307E-02 0.15901598E-02 8.4000000 0.11636824E-01 0.15309591E-02 8.4500000 0.12405728E-01 0.64795167E-03 8.5000000 0.10697475E-01 0.70394775E-03 8.5500000 0.71941471E-02 0.19400862E-02 8.6000000 0.37487876E-02 0.14083288E-02 8.6500000 0.45171719E-03 0.14527126E-02 8.7000000 -0.24489333E-02 0.56606131E-03 8.7500000 -0.37496688E-02 0.44124365E-03 8.8000000 -0.22274435E-02 0.42868820E-03 8.8500000 0.43991267E-03 0.46152858E-03 8.9000000 0.13452884E-02 0.16239385E-02 8.9500000 0.13983591E-02 0.14594289E-02 9.0000000 -0.22746401E-03 0.10826203E-02 9.0500000 -0.32290003E-02 0.97230446E-03 9.1000000 -0.50022092E-02 0.39328547E-03 9.1500000 -0.60088437E-02 0.14725724E-02 9.2000000 -0.55713261E-02 0.20799089E-02 9.2500000 -0.28101446E-02 0.53231711E-03 9.3000000 -0.47322777E-03 0.12719445E-02 9.3500000 0.17812990E-02 0.27591609E-02 9.4000000 0.38198741E-02 0.27676276E-02 ��������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal3_200.chi��������������������������������������������0000644�0001750�0001750�00000023460�10103452650�021657� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.200 (bal3ybco_200) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.201 (bal3ybco_201) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.202 (bal3ybco_202) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 -0.40863351 0.70777400 1.0500000 -0.99717984 0.18247655 1.1000000 -0.55212751 0.11187098 1.1500000 -0.21160440 0.96993816E-01 1.2000000 0.65620330E-01 0.80241075E-01 1.2500000 0.26225471 0.59947447E-01 1.3000000 0.37871387 0.41083207E-01 1.3500000 0.39962485 0.36938278E-01 1.4000000 0.36816215 0.21045386E-01 1.4500000 0.31646522 0.15421127E-01 1.5000000 0.25561805 0.10296603E-01 1.5500000 0.19088693 0.53733458E-02 1.6000000 0.13340613 0.24812456E-02 1.6500000 0.76146815E-01 0.63926370E-02 1.7000000 0.25912404E-01 0.97421345E-02 1.7500000 -0.14173506E-01 0.75639556E-02 1.8000000 -0.42836144E-01 0.10313097E-01 1.8500000 -0.60357335E-01 0.11011707E-01 1.9000000 -0.77812034E-01 0.10682989E-01 1.9500000 -0.10215110 0.92923463E-02 2.0000000 -0.13001308 0.75791186E-02 2.0500000 -0.14934505 0.64555089E-02 2.1000000 -0.15743270 0.63128401E-02 2.1500000 -0.15015011 0.55758981E-02 2.2000000 -0.13405541 0.25518522E-02 2.2500000 -0.11441120 0.26527605E-02 2.3000000 -0.88317710E-01 0.25020671E-02 2.3500000 -0.62777834E-01 0.16869424E-02 2.4000000 -0.38619045E-01 0.14443394E-02 2.4500000 -0.17940214E-01 0.31571519E-02 2.5000000 -0.87731609E-03 0.57071763E-03 2.5500000 0.14669011E-01 0.19524703E-03 2.6000000 0.32492965E-01 0.17093067E-02 2.6500000 0.54877735E-01 0.17501168E-02 2.7000000 0.76168731E-01 0.30265788E-02 2.7500000 0.95749479E-01 0.17819988E-02 2.8000000 0.11074885 0.31507287E-02 2.8500000 0.12291302 0.15903466E-02 2.9000000 0.12268136 0.18751891E-02 2.9500000 0.10989613 0.63158997E-03 3.0000000 0.85104133E-01 0.82005311E-03 3.0500000 0.55857294E-01 0.11514796E-02 3.1000000 0.26237980E-01 0.17839115E-02 3.1500000 -0.66594642E-03 0.46782520E-03 3.2000000 -0.20689375E-01 0.91500325E-03 3.2500000 -0.35479595E-01 0.43049080E-03 3.3000000 -0.48412187E-01 0.18127058E-02 3.3500000 -0.54714901E-01 0.24578423E-02 3.4000000 -0.56711452E-01 0.11728963E-02 3.4500000 -0.56848521E-01 0.18786686E-03 3.5000000 -0.54897340E-01 0.13601521E-02 3.5500000 -0.48441609E-01 0.11402554E-02 3.6000000 -0.41801236E-01 0.36549837E-03 3.6500000 -0.34151023E-01 0.16231078E-02 3.7000000 -0.26475016E-01 0.30737999E-02 3.7500000 -0.20203448E-01 0.10313467E-02 3.8000000 -0.16643259E-01 0.97540237E-03 3.8500000 -0.14692304E-01 0.19162662E-02 3.9000000 -0.11878720E-01 0.75414095E-03 3.9500000 -0.80741931E-02 0.19759889E-02 4.0000000 -0.18052627E-02 0.15387424E-02 4.0500000 0.51850876E-02 0.39408774E-03 4.1000000 0.10383916E-01 0.73897321E-03 4.1500000 0.16942033E-01 0.48855754E-03 4.2000000 0.24416191E-01 0.29709820E-03 4.2500000 0.32502799E-01 0.40025716E-03 4.3000000 0.41038657E-01 0.12707537E-02 4.3500000 0.48891605E-01 0.11965246E-02 4.4000000 0.51652478E-01 0.15884584E-02 4.4500000 0.48408701E-01 0.26322407E-02 4.5000000 0.42938937E-01 0.19443018E-02 4.5500000 0.31727060E-01 0.20094818E-02 4.6000000 0.16108345E-01 0.21500998E-02 4.6500000 -0.13641756E-02 0.11569226E-02 4.7000000 -0.19202835E-01 0.16747535E-02 4.7500000 -0.31213714E-01 0.13706742E-02 4.8000000 -0.37020711E-01 0.11538575E-02 4.8500000 -0.40557638E-01 0.16780545E-02 4.9000000 -0.40425694E-01 0.11177659E-02 4.9500000 -0.37121126E-01 0.84272006E-03 5.0000000 -0.30818946E-01 0.19868223E-02 5.0500000 -0.21914650E-01 0.96782463E-03 5.1000000 -0.15260729E-01 0.63506906E-03 5.1500000 -0.85371325E-02 0.12408783E-02 5.2000000 -0.39813312E-03 0.31321930E-03 5.2500000 0.23531044E-02 0.18064083E-02 5.3000000 0.35447644E-02 0.16479092E-02 5.3500000 0.57944554E-02 0.48766764E-03 5.4000000 0.99377125E-02 0.58649834E-03 5.4500000 0.15048781E-01 0.14612748E-02 5.5000000 0.19961327E-01 0.94175772E-03 5.5500000 0.22109928E-01 0.92386013E-03 5.6000000 0.17126320E-01 0.10839327E-02 5.6500000 0.11929859E-01 0.18256368E-02 5.7000000 0.85637170E-02 0.23258289E-02 5.7500000 0.69094696E-02 0.26945420E-02 5.8000000 0.58309074E-02 0.21516708E-02 5.8500000 0.51248248E-02 0.49431753E-03 5.9000000 0.12817560E-02 0.21629397E-02 5.9500000 -0.13735468E-01 0.11246921E-02 6.0000000 -0.20553442E-01 0.33791745E-03 6.0500000 -0.18361775E-01 0.85608651E-03 6.1000000 -0.13465402E-01 0.86090445E-03 6.1500000 -0.14045390E-01 0.17460105E-03 6.2000000 -0.12682928E-01 0.78751359E-03 6.2500000 -0.85197742E-02 0.85432341E-03 6.3000000 -0.42784663E-02 0.14197294E-02 6.3500000 0.29509908E-02 0.98416412E-03 6.4000000 0.10414024E-01 0.54038766E-03 6.4500000 0.14868406E-01 0.13163091E-02 6.5000000 0.14421433E-01 0.13808577E-02 6.5500000 0.12800132E-01 0.73356723E-03 6.6000000 0.10580817E-01 0.29115762E-03 6.6500000 0.80426954E-02 0.85886330E-03 6.7000000 0.56791558E-02 0.14467615E-02 6.7500000 0.50759757E-02 0.10859622E-02 6.8000000 0.67503510E-02 0.68190396E-03 6.8500000 0.97955882E-02 0.11661266E-02 6.9000000 0.10744236E-01 0.47936299E-03 6.9500000 0.87294883E-02 0.98937673E-03 7.0000000 0.38155386E-02 0.11115806E-02 7.0500000 -0.35773302E-02 0.60720169E-03 7.1000000 -0.11157057E-01 0.35081172E-03 7.1500000 -0.16058637E-01 0.10167760E-02 7.2000000 -0.16177110E-01 0.35027182E-03 7.2500000 -0.12811068E-01 0.56716692E-03 7.3000000 -0.86965941E-02 0.54928752E-03 7.3500000 -0.57769775E-02 0.89174193E-03 7.4000000 -0.27449449E-02 0.58351018E-03 7.4500000 0.42196659E-03 0.46541872E-03 7.5000000 0.25283659E-02 0.72780390E-04 7.5500000 0.19810446E-02 0.11813201E-02 7.6000000 0.10179734E-02 0.88880393E-03 7.6500000 -0.10723009E-03 0.31497508E-03 7.7000000 -0.97204567E-03 0.17526003E-03 7.7500000 -0.86543964E-03 0.11574894E-03 7.8000000 -0.37271639E-03 0.39503340E-03 7.8500000 0.43370198E-03 0.55731370E-03 7.9000000 0.15036739E-02 0.39475829E-03 7.9500000 0.14390952E-02 0.64720345E-03 8.0000000 -0.56955476E-03 0.55185625E-03 8.0500000 -0.41190317E-02 0.37556785E-03 8.1000000 -0.78872627E-02 0.10900878E-02 8.1500000 -0.94887526E-02 0.13534242E-02 8.2000000 -0.88579506E-02 0.16352072E-02 8.2500000 -0.68692812E-02 0.19424992E-02 8.3000000 -0.31076002E-02 0.81445063E-03 8.3500000 0.15840581E-02 0.10855794E-02 8.4000000 0.62771264E-02 0.13037243E-02 8.4500000 0.94001043E-02 0.24411459E-03 8.5000000 0.11489736E-01 0.32583023E-03 8.5500000 0.12834405E-01 0.50029997E-03 8.6000000 0.13518270E-01 0.68577419E-03 8.6500000 0.13196184E-01 0.31366968E-03 8.7000000 0.11331422E-01 0.16260864E-03 8.7500000 0.80359726E-02 0.80404945E-03 8.8000000 0.46383964E-02 0.53864094E-03 8.8500000 0.27369423E-02 0.85869548E-03 8.9000000 0.74702796E-03 0.13287784E-02 8.9500000 -0.24852860E-02 0.11848935E-02 9.0000000 -0.54199280E-02 0.11602549E-02 9.0500000 -0.82559008E-02 0.63130642E-03 9.1000000 -0.10648405E-01 0.33862731E-03 9.1500000 -0.12071172E-01 0.54717248E-03 9.2000000 -0.12016412E-01 0.67257600E-03 9.2500000 -0.10403551E-01 0.65055187E-03 9.3000000 -0.76975942E-02 0.59529961E-03 9.3500000 -0.52930458E-02 0.49873950E-03 9.4000000 -0.14991737E-02 0.39234113E-03 9.4500000 0.23354713E-02 0.53277760E-03 9.5000000 0.34659783E-02 0.65627877E-03 9.5500000 0.38240209E-02 0.86091672E-03 9.6000000 0.34669743E-02 0.53566308E-03 9.6500000 0.23152848E-02 0.71717132E-03 9.7000000 0.77761598E-03 0.61181097E-03 9.7500000 -0.23924374E-03 0.12756392E-03 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal2_300.chi��������������������������������������������0000644�0001750�0001750�00000023020�10103452650�021647� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.300 (bal2ybco_300) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.301 (bal2ybco_301) # ** /home/bruce/Data/Work/2002.07/ybco/BaL2/bal2ybco.302 (bal2ybco_302) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 0.13228260E-01 0.30550576E-01 1.0500000 0.87710937E-01 0.27054448E-01 1.1000000 0.94929665E-01 0.21846663E-01 1.1500000 0.79506296E-01 0.16483605E-01 1.2000000 0.59010266E-01 0.11941978E-01 1.2500000 0.45450068E-01 0.70193192E-02 1.3000000 0.35099757E-01 0.22707329E-02 1.3500000 0.27187371E-01 0.11508684E-02 1.4000000 0.21774924E-01 0.28162510E-02 1.4500000 0.14637014E-01 0.56610473E-02 1.5000000 0.13187430E-01 0.48791566E-02 1.5500000 0.10837954E-01 0.48610284E-02 1.6000000 0.14440210E-01 0.47306290E-02 1.6500000 0.16142270E-01 0.85928568E-02 1.7000000 0.12475539E-01 0.90731420E-02 1.7500000 -0.48984409E-02 0.74342845E-02 1.8000000 -0.32774861E-01 0.79701029E-02 1.8500000 -0.65776328E-01 0.55161073E-02 1.9000000 -0.89778801E-01 0.47218510E-02 1.9500000 -0.98391485E-01 0.51089313E-02 2.0000000 -0.97934442E-01 0.32032640E-02 2.0500000 -0.89559037E-01 0.13707336E-02 2.1000000 -0.74912067E-01 0.34061621E-02 2.1500000 -0.56679597E-01 0.19754171E-03 2.2000000 -0.43235723E-01 0.32252461E-02 2.2500000 -0.16499778E-01 0.40145577E-02 2.3000000 -0.73506896E-02 0.27208056E-02 2.3500000 0.29659815E-02 0.22706216E-02 2.4000000 0.12588927E-01 0.18461164E-02 2.4500000 0.26016154E-01 0.56702795E-02 2.5000000 0.48094533E-01 0.41316465E-02 2.5500000 0.69202480E-01 0.30027651E-02 2.6000000 0.88843463E-01 0.81850549E-03 2.6500000 0.10299115 0.24196244E-02 2.7000000 0.11047839 0.28990450E-02 2.7500000 0.11048402 0.30568514E-02 2.8000000 0.95952030E-01 0.66893931E-03 2.8500000 0.69704321E-01 0.26788328E-02 2.9000000 0.40174570E-01 0.44044219E-02 2.9500000 0.87810811E-02 0.27662184E-02 3.0000000 -0.15306755E-01 0.38375995E-02 3.0500000 -0.34183757E-01 0.18280773E-02 3.1000000 -0.47796152E-01 0.24836338E-02 3.1500000 -0.57126114E-01 0.11678485E-02 3.2000000 -0.63687583E-01 0.10495186E-02 3.2500000 -0.65136346E-01 0.21022259E-02 3.3000000 -0.63041056E-01 0.25080575E-02 3.3500000 -0.58462145E-01 0.20923349E-02 3.4000000 -0.52016177E-01 0.20688537E-02 3.4500000 -0.42972161E-01 0.14603715E-02 3.5000000 -0.32650085E-01 0.15525196E-02 3.5500000 -0.23417177E-01 0.27451154E-02 3.6000000 -0.17220640E-01 0.21099351E-02 3.6500000 -0.13264909E-01 0.18252762E-02 3.7000000 -0.10020316E-01 0.47909719E-02 3.7500000 -0.68969911E-02 0.42055874E-02 3.8000000 -0.44536332E-02 0.37655838E-02 3.8500000 -0.10831138E-02 0.33101328E-02 3.9000000 0.52012774E-02 0.59857969E-03 3.9500000 0.13616569E-01 0.74128678E-03 4.0000000 0.21699736E-01 0.14936239E-02 4.0500000 0.27630716E-01 0.76165377E-03 4.1000000 0.33167981E-01 0.72580866E-03 4.1500000 0.41147222E-01 0.74745531E-03 4.2000000 0.49452040E-01 0.11900938E-02 4.2500000 0.52099487E-01 0.17567193E-02 4.3000000 0.52162813E-01 0.15697453E-02 4.3500000 0.49271125E-01 0.16959044E-02 4.4000000 0.42263422E-01 0.89579214E-03 4.4500000 0.28402270E-01 0.11518794E-02 4.5000000 0.10962187E-01 0.14455554E-02 4.5500000 -0.72590177E-02 0.28570998E-02 4.6000000 -0.23687446E-01 0.36813946E-02 4.6500000 -0.36401276E-01 0.25179833E-02 4.7000000 -0.43493757E-01 0.23454520E-02 4.7500000 -0.44570615E-01 0.39550371E-02 4.8000000 -0.43720541E-01 0.33337838E-02 4.8500000 -0.40225785E-01 0.21339081E-02 4.9000000 -0.34272076E-01 0.14724872E-02 4.9500000 -0.27021306E-01 0.39848891E-03 5.0000000 -0.19267091E-01 0.56783472E-03 5.0500000 -0.11321911E-01 0.36927693E-03 5.1000000 -0.35106017E-02 0.67498782E-03 5.1500000 0.30499872E-02 0.11159476E-02 5.2000000 0.72569604E-02 0.24973866E-02 5.2500000 0.94300773E-02 0.23970321E-02 5.3000000 0.12960192E-01 0.25771178E-02 5.3500000 0.19263872E-01 0.24754346E-02 5.4000000 0.25601674E-01 0.16450552E-02 5.4500000 0.27333690E-01 0.10298228E-02 5.5000000 0.23261803E-01 0.12018698E-02 5.5500000 0.18149701E-01 0.16811683E-02 5.6000000 0.14702109E-01 0.27902728E-02 5.6500000 0.10265863E-01 0.22347173E-02 5.7000000 0.67673688E-02 0.17301280E-02 5.7500000 0.49757394E-02 0.12652678E-02 5.8000000 0.44886683E-02 0.15547073E-03 5.8500000 0.95230316E-03 0.36944185E-03 5.9000000 -0.54690922E-02 0.60911040E-03 5.9500000 -0.13023958E-01 0.24472240E-02 6.0000000 -0.18496352E-01 0.32777373E-02 6.0500000 -0.20983678E-01 0.35094135E-02 6.1000000 -0.20248962E-01 0.36689897E-02 6.1500000 -0.17073903E-01 0.41039321E-02 6.2000000 -0.14898641E-01 0.43446349E-02 6.2500000 -0.11107765E-01 0.38303572E-02 6.3000000 -0.45389638E-02 0.21973990E-02 6.3500000 -0.27468742E-04 0.35722442E-02 6.4000000 0.41968581E-02 0.32653651E-02 6.4500000 0.71564797E-02 0.15663519E-02 6.5000000 0.65516309E-02 0.20449282E-02 6.5500000 0.54008792E-02 0.18622241E-02 6.6000000 0.50662613E-02 0.91248272E-03 6.6500000 0.56789910E-02 0.77321396E-03 6.7000000 0.47844436E-02 0.72848451E-03 6.7500000 0.49066073E-02 0.12727739E-02 6.8000000 0.67403704E-02 0.17839577E-02 6.8500000 0.94087583E-02 0.28054190E-02 6.9000000 0.85795034E-02 0.28187293E-02 6.9500000 0.44167035E-02 0.24078078E-02 7.0000000 -0.13826324E-02 0.22141781E-02 7.0500000 -0.64728990E-02 0.23376554E-02 7.1000000 -0.10062401E-01 0.23112379E-02 7.1500000 -0.11078111E-01 0.21184426E-02 7.2000000 -0.82863838E-02 0.19767810E-02 7.2500000 -0.35344589E-02 0.26975063E-02 7.3000000 0.77784273E-03 0.23423714E-02 7.3500000 0.30691428E-02 0.17459973E-02 7.4000000 0.54508720E-02 0.13400467E-02 7.4500000 0.72305460E-02 0.76870166E-03 7.5000000 0.76970378E-02 0.11270325E-02 7.5500000 0.63232373E-02 0.18102737E-02 7.6000000 0.46023456E-02 0.18333625E-02 7.6500000 0.35335895E-02 0.13955968E-02 7.7000000 0.34214644E-02 0.10376084E-02 7.7500000 0.28025409E-02 0.97209526E-03 7.8000000 0.18364744E-02 0.14666235E-02 7.8500000 0.73683202E-03 0.26776660E-02 7.9000000 -0.41106866E-03 0.38500125E-02 7.9500000 -0.31837731E-02 0.43669922E-02 8.0000000 -0.72239099E-02 0.41067034E-02 8.0500000 -0.11328403E-01 0.33571960E-02 8.1000000 -0.13907454E-01 0.30261603E-02 8.1500000 -0.11788684E-01 0.35467404E-02 8.2000000 -0.65732718E-02 0.46696368E-02 8.2500000 -0.58387990E-02 0.54338423E-02 8.3000000 -0.44271623E-02 0.42551732E-02 8.3500000 -0.19940225E-02 0.23659061E-02 8.4000000 0.42257386E-03 0.22143597E-02 8.4500000 0.12108812E-02 0.33629089E-02 8.5000000 0.23172499E-02 0.40844839E-02 8.5500000 0.41256738E-02 0.46578595E-02 8.6000000 0.47642709E-02 0.52887271E-02 8.6500000 0.63471017E-02 0.52953854E-02 8.7000000 0.79007506E-02 0.51277299E-02 8.7500000 0.80343988E-02 0.57102073E-02 8.8000000 0.95872032E-02 0.54279224E-02 8.8500000 0.10793720E-01 0.44642418E-02 8.9000000 0.10225280E-01 0.33711714E-02 8.9500000 0.73309608E-02 0.24501315E-02 9.0000000 0.28257801E-02 0.19433533E-02 9.0500000 -0.14005794E-02 0.93749671E-03 9.1000000 -0.34969483E-02 0.81332794E-03 9.1500000 -0.49680960E-02 0.14335536E-02 9.2000000 -0.57287145E-02 0.15243934E-02 9.2500000 -0.58641330E-02 0.17836349E-02 9.3000000 -0.59872536E-02 0.27680926E-02 9.3500000 -0.62552976E-02 0.48094519E-02 9.4000000 -0.82298351E-02 0.72406513E-02 9.4500000 -0.13093280E-01 0.84287588E-02 ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/bal3_300.chi��������������������������������������������0000644�0001750�0001750�00000023376�10103452650�021666� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Merge in k space of: # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.300 (bal3ybco_300) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.301 (bal3ybco_301) # ** /home/bruce/Data/Work/2002.07/ybco/BaL3/bal3ybco.302 (bal3ybco_302) #------------------------ # k chi stddev 0.0000000 0.0000000 0.0000000 0.50000000E-01 0.0000000 0.0000000 0.10000000 0.0000000 0.0000000 0.15000000 0.0000000 0.0000000 0.20000000 0.0000000 0.0000000 0.25000000 0.0000000 0.0000000 0.30000000 0.0000000 0.0000000 0.35000000 0.0000000 0.0000000 0.40000000 0.0000000 0.0000000 0.45000000 0.0000000 0.0000000 0.50000000 0.0000000 0.0000000 0.55000000 0.0000000 0.0000000 0.60000000 0.0000000 0.0000000 0.65000000 0.0000000 0.0000000 0.70000000 0.0000000 0.0000000 0.75000000 0.0000000 0.0000000 0.80000000 0.0000000 0.0000000 0.85000000 0.0000000 0.0000000 0.90000000 0.0000000 0.0000000 0.95000000 0.0000000 0.0000000 1.0000000 -0.43579469 0.75481855 1.0500000 -0.98874368 0.17797602 1.1000000 -0.54179274 0.11448428 1.1500000 -0.19666789 0.90524526E-01 1.2000000 0.82143054E-01 0.71498828E-01 1.2500000 0.27506262 0.64526623E-01 1.3000000 0.38019719 0.55853893E-01 1.3500000 0.39937234 0.46918485E-01 1.4000000 0.36812022 0.45459182E-01 1.4500000 0.31973818 0.34621939E-01 1.5000000 0.25943858 0.24331652E-01 1.5500000 0.19966363 0.19608476E-01 1.6000000 0.13686319 0.16146024E-01 1.6500000 0.79021275E-01 0.14247376E-01 1.7000000 0.27896680E-01 0.11467963E-01 1.7500000 -0.13419178E-01 0.84099436E-02 1.8000000 -0.42947649E-01 0.94773465E-02 1.8500000 -0.63993090E-01 0.97257577E-02 1.9000000 -0.80469632E-01 0.10349797E-01 1.9500000 -0.10781417 0.99866883E-02 2.0000000 -0.13686586 0.99876906E-02 2.0500000 -0.15775271 0.99416936E-02 2.1000000 -0.16164766 0.93572129E-02 2.1500000 -0.15349600 0.93206980E-02 2.2000000 -0.13804131 0.78054449E-02 2.2500000 -0.11541500 0.83117333E-02 2.3000000 -0.87780393E-01 0.64431049E-02 2.3500000 -0.61163077E-01 0.50678199E-02 2.4000000 -0.35651100E-01 0.50435587E-02 2.4500000 -0.15738220E-01 0.34836310E-02 2.5000000 0.24329475E-02 0.31333645E-02 2.5500000 0.17893052E-01 0.39730012E-02 2.6000000 0.35665416E-01 0.28800574E-02 2.6500000 0.57442343E-01 0.18041600E-02 2.7000000 0.77043279E-01 0.14180838E-02 2.7500000 0.96875984E-01 0.91115683E-03 2.8000000 0.11215343 0.11193922E-02 2.8500000 0.12429778 0.23076215E-02 2.9000000 0.12295010 0.49749833E-02 2.9500000 0.10860302 0.60572216E-02 3.0000000 0.82819346E-01 0.51401040E-02 3.0500000 0.53023484E-01 0.35237215E-02 3.1000000 0.23925802E-01 0.34506526E-02 3.1500000 -0.11023998E-04 0.24744105E-02 3.2000000 -0.20790984E-01 0.23834565E-02 3.2500000 -0.35480964E-01 0.24899361E-02 3.3000000 -0.48042866E-01 0.19796625E-02 3.3500000 -0.54108075E-01 0.35027879E-02 3.4000000 -0.56623960E-01 0.28119576E-02 3.4500000 -0.56669685E-01 0.23316432E-02 3.5000000 -0.54757295E-01 0.20583463E-02 3.5500000 -0.48669491E-01 0.24959517E-02 3.6000000 -0.39002761E-01 0.11412008E-02 3.6500000 -0.31357782E-01 0.38456994E-03 3.7000000 -0.25612599E-01 0.57895076E-03 3.7500000 -0.21054833E-01 0.41324353E-03 3.8000000 -0.17876795E-01 0.21198118E-02 3.8500000 -0.16763048E-01 0.15995901E-02 3.9000000 -0.14334953E-01 0.12726934E-02 3.9500000 -0.95670246E-02 0.15114747E-02 4.0000000 -0.25938267E-02 0.15450309E-02 4.0500000 0.31305024E-02 0.13576804E-02 4.1000000 0.78453004E-02 0.16868057E-02 4.1500000 0.13264756E-01 0.13389205E-02 4.2000000 0.21367177E-01 0.74637575E-03 4.2500000 0.31285964E-01 0.96349168E-03 4.3000000 0.40311653E-01 0.22027874E-02 4.3500000 0.46112221E-01 0.23058077E-02 4.4000000 0.51577198E-01 0.97675105E-03 4.4500000 0.49151248E-01 0.13958050E-02 4.5000000 0.39265921E-01 0.26568055E-02 4.5500000 0.28830907E-01 0.24393017E-02 4.6000000 0.14653503E-01 0.17530918E-02 4.6500000 -0.17234747E-02 0.15311780E-02 4.7000000 -0.17498347E-01 0.23373124E-02 4.7500000 -0.29130276E-01 0.24910020E-02 4.8000000 -0.35800852E-01 0.23681080E-02 4.8500000 -0.37261762E-01 0.20628584E-02 4.9000000 -0.35480188E-01 0.28864887E-02 4.9500000 -0.33262838E-01 0.18590082E-02 5.0000000 -0.27965817E-01 0.15052127E-02 5.0500000 -0.20222672E-01 0.11637559E-02 5.1000000 -0.14209424E-01 0.24285168E-03 5.1500000 -0.68991391E-02 0.10589450E-02 5.2000000 0.54682130E-04 0.19654978E-02 5.2500000 0.48745178E-02 0.12121816E-02 5.3000000 0.75856169E-02 0.11637781E-02 5.3500000 0.98064919E-02 0.57570272E-03 5.4000000 0.13032530E-01 0.10231282E-02 5.4500000 0.17411579E-01 0.13727611E-02 5.5000000 0.23535347E-01 0.12195970E-02 5.5500000 0.24861829E-01 0.16397838E-02 5.6000000 0.18714225E-01 0.29539109E-02 5.6500000 0.12498482E-01 0.28389180E-02 5.7000000 0.78096108E-02 0.33961437E-02 5.7500000 0.55584617E-02 0.40644243E-02 5.8000000 0.49465144E-02 0.36718185E-02 5.8500000 0.44398836E-02 0.36965422E-02 5.9000000 -0.11218616E-02 0.32560846E-02 5.9500000 -0.12931477E-01 0.16021111E-02 6.0000000 -0.25068133E-01 0.51703221E-03 6.0500000 -0.21610494E-01 0.16125754E-02 6.1000000 -0.12958558E-01 0.14900541E-02 6.1500000 -0.14159771E-01 0.14733221E-02 6.2000000 -0.13791804E-01 0.19205936E-02 6.2500000 -0.11386988E-01 0.20168099E-02 6.3000000 -0.71200650E-02 0.18757544E-02 6.3500000 -0.10459197E-02 0.24174019E-02 6.4000000 0.39859008E-02 0.21802007E-02 6.4500000 0.70978149E-02 0.19634359E-02 6.5000000 0.84315728E-02 0.24520860E-02 6.5500000 0.89936791E-02 0.35825739E-02 6.6000000 0.78907214E-02 0.41021008E-02 6.6500000 0.59465076E-02 0.41975319E-02 6.7000000 0.48501728E-02 0.50109560E-02 6.7500000 0.53332692E-02 0.46247217E-02 6.8000000 0.69345083E-02 0.40193246E-02 6.8500000 0.85156769E-02 0.37264258E-02 6.9000000 0.96423935E-02 0.22449830E-02 6.9500000 0.77129618E-02 0.14897995E-02 7.0000000 0.27229183E-02 0.16960110E-02 7.0500000 -0.31119557E-02 0.15146420E-02 7.1000000 -0.77499708E-02 0.99197415E-03 7.1500000 -0.97421627E-02 0.92849243E-03 7.2000000 -0.88926599E-02 0.11766001E-02 7.2500000 -0.62934434E-02 0.15382924E-02 7.3000000 -0.35587911E-02 0.23089544E-02 7.3500000 -0.12373412E-02 0.28593314E-02 7.4000000 0.13233626E-02 0.47853352E-02 7.4500000 0.34422694E-02 0.47124748E-02 7.5000000 0.40658816E-02 0.44266515E-02 7.5500000 0.35672508E-02 0.45222287E-02 7.6000000 0.32673890E-02 0.35257142E-02 7.6500000 0.20389999E-02 0.34578933E-02 7.7000000 0.81647191E-03 0.35858029E-02 7.7500000 0.71746039E-03 0.34834970E-02 7.8000000 0.98427328E-03 0.32083041E-02 7.8500000 0.83086158E-03 0.34687277E-02 7.9000000 0.10803041E-03 0.35267177E-02 7.9500000 -0.95086852E-03 0.26720106E-02 8.0000000 -0.33327054E-02 0.16966145E-02 8.0500000 -0.66244699E-02 0.79867911E-03 8.1000000 -0.98362814E-02 0.10677833E-02 8.1500000 -0.10944612E-01 0.20893089E-02 8.2000000 -0.10135968E-01 0.25798824E-02 8.2500000 -0.76708321E-02 0.30485673E-02 8.3000000 -0.38652298E-02 0.34308400E-02 8.3500000 -0.46843578E-03 0.33699183E-02 8.4000000 0.23030765E-02 0.32922334E-02 8.4500000 0.45736530E-02 0.35981200E-02 8.5000000 0.62995106E-02 0.39695305E-02 8.5500000 0.77576964E-02 0.42908912E-02 8.6000000 0.87290258E-02 0.45215705E-02 8.6500000 0.86177772E-02 0.44088184E-02 8.7000000 0.81763764E-02 0.38714818E-02 8.7500000 0.74481134E-02 0.30086807E-02 8.8000000 0.63982362E-02 0.20808279E-02 8.8500000 0.52315642E-02 0.15454116E-02 8.9000000 0.31217140E-02 0.99279106E-03 8.9500000 0.68192574E-03 0.16065234E-02 9.0000000 -0.96125958E-03 0.22009090E-02 9.0500000 -0.27155508E-02 0.28511228E-02 9.1000000 -0.44507608E-02 0.32003836E-02 9.1500000 -0.60179747E-02 0.28880521E-02 9.2000000 -0.68805053E-02 0.29742826E-02 9.2500000 -0.64885373E-02 0.29393415E-02 9.3000000 -0.51217844E-02 0.29682918E-02 9.3500000 -0.34076649E-02 0.35974222E-02 9.4000000 -0.10761834E-02 0.42221444E-02 9.4500000 0.61542120E-03 0.40265624E-02 9.5000000 0.88631666E-03 0.28812836E-02 9.5500000 0.87453875E-03 0.24660525E-02 9.6000000 0.25791405E-03 0.19433176E-02 9.6500000 -0.64778202E-03 0.11226367E-02 9.7000000 -0.10803233E-02 0.28822184E-03 ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/examples/artemis/ybco/data/cuybco.prj����������������������������������������������0000644�0001750�0001750�00000656744�10103452650�022012� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Athena project file -- Athena version 2002.08.07 # This file created at 10:41:01 on 7 August, 2002 $old_group = 'cuybco_010'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_011'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_012'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_100'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_101'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_102'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_200'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_201'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_202'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_303'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_304'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cuybco_305'; @args = 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[record] # create object and set arrays in ifeffit $old_group = 'cu100'; @args = ('bft_dr','0.5','bft_rmax','1.904','bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',8989,'bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1417.66','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','0','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2',14,'bkg_spl2e','746.757','bkg_stan','None','bkg_step','0.6373','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',12,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',12,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.100 (cuybco_100)','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.101 (cuybco_101)','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.102 (cuybco_102)']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'cu200'; @args = ('bft_dr','0.5','bft_rmax','1.904','bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',8989,'bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1417.66','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','0','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2',14,'bkg_spl2e','746.757','bkg_stan','None','bkg_step','0.6362','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',12,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',13,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.200 (cuybco_200)','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.201 (cuybco_201)','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.202 (cuybco_202)']); @x = 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[record] # create object and set arrays in ifeffit $old_group = 'cu300'; @args = ('bft_dr','0.5','bft_rmax','1.904','bft_rmin',1,'bft_win','kaiser-bessel','bkg_cl','0','bkg_clamp1','None','bkg_clamp2','Strong','bkg_dk','0','bkg_e0',8989,'bkg_eshift','0','bkg_fixstep',undef,'bkg_int','0','bkg_kw',1,'bkg_nc0','0','bkg_nc1','0','bkg_nc2','0','bkg_nclamp',5,'bkg_nor1',100,'bkg_nor2','1417.66','bkg_pre1',-150,'bkg_pre2',-30,'bkg_rbkg',1,'bkg_slope','0','bkg_spl1','0.5','bkg_spl1e','0.952','bkg_spl2',14,'bkg_spl2e','746.757','bkg_stan','None','bkg_step','0.7836','bkg_win','kaiser-bessel','bkg_z','H','deg_tol','0','denominator','','detectors',[],'en_str','','fft_dk',2,'fft_edge','K','fft_kmax',12,'fft_kmin',2,'fft_kw',1,'fft_pc','off','fft_win','kaiser-bessel','is_chi',1,'is_diff','0','is_merge','k','is_nor','0','is_qsp','0','is_raw','0','is_rec','0','is_rsp','0','is_xmu','0','line',14,'mu_str','','not_data','0','numerator','','plot_scale',1,'plot_yoffset','0','titles',['Merge in k space of:','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.303 (cuybco_303)','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.304 (cuybco_304)','** /home/bruce/Data/Work/2002.07/ybco/Cu/cuybco.305 (cuybco_305)']); @x = 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[record] # create object and set arrays in ifeffit @journal = (); %plot_features = ('k_w' => 1,'kmin' => '0','markersize' => 2,'q_pha' => '','e_marked' => 'n','r_pha' => '','k_win' => '','e_der' => '','e_mu' => 'm','qmax' => 15,'xanes' => '0','e_post' => '','grid' => 'grey82','rmax' => 6,'q_re' => 'r','qmin' => '0','c0' => 'blue','r_re' => '','c1' => 'red','rmin' => '0','c2' => 'green4','c3' => 'darkviolet','e_pre' => '','c4' => 'darkorange','c5' => 'brown','c6' => 'deeppink','c7' => 'gold','q_env' => '','c8' => 'cyan3','emax' => 600,'c9' => 'yellowgreen','e_norm' => '','e_mu0' => 'z','q_marked' => 'qr','q_win' => '','markercolor' => 'orange2','r_env' => '','emin' => -200,'r_win' => '','marker' => 9,'q_im' => '','r_marked' => 'rm','q_mag' => '','r_im' => '','bg' => 'white','showmarkers' => 1,'k_marked' => 1,'r_mag' => 'm','fg' => 'black','kmax' => 15); 1; #Local Variables: # truncate-lines: t # End: 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p®��¬������������¤·ˆ��data0.feff0/feff0016.datPK����£q70Ã|XWº��¬������������¤›��data0.feff0/feff0017.datPK����£q70Êžbí§��~������������¤‹–��data0.feff0/feff0018.datPK����£q70ƒcí«��¬������������¤h��data0.feff0/feff0019.datPK����£q70¸òÇo¥��~������������¤I¤��data0.feff0/feff0020.datPK����£q70á™I­��¬������������¤$«��data0.feff0/feff0021.datPK����£q70ö&íH³��Ú������������¤²��data0.feff0/feff0022.datPK����£q70‹ `Ëž��Ú������������¤ð¸��data0.feff0/feff0023.datPK����£q70ÙÑ8ã²��Ú������������¤Ä¿��data0.feff0/feff0025.datPK����£q70;0N­��Ú������������¤¬Æ��data0.feff0/feff0026.datPK����£q700u¤ò±��¬������������¤Í��data0.feff0/feff0027.datPK����£q70û4Èç¦��¬������������¤vÔ��data0.feff0/feff0028.datPK����£q70úXœ¤��¬������������¤RÛ��data0.feff0/feff0029.datPK�����æt70������������ �����������íA,â��descriptions/PK����£s70˜ôØø6��–ˆ������������¤Wâ��descriptions/artemis.bakPK����æt70ž©ˆl]��Æ������������¤Ãñ��descriptions/artemisPK�����Ñt70������������ �����������íAR�chi_data/PK����Ñt70ÍV“7��#G������������¤y�chi_data/y300.chiPK����Ñt70Enø©·��‰V������������¤ß�chi_data/y010.chiPK����Ñt70û#WÙ>��#G������������¤Å/�chi_data/y100.chiPK����Ñt70ëþó¨!��#G������������¤2D�chi_data/y200.chiPK����+�+�E ��‚X��������������������������������������horae-071~svn536/examples/artemis/ybco/ybco-atoms.inp�����������������������������������������������0000644�0001750�0001750�00000000764�10103452650�021646� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������title YBCO: Y Ba2 Cu3 O7 space P M M M rmax=5.2 a 3.823 b 3.886 c 11.681 core=cu2 atom ! At.type x y z tag Y 0.5 0.5 0.5 Ba 0.5 0.5 0.184 Cu 0 0 0 cu1 Cu 0 0 0.356 cu2 O 0 0.5 0 o1 O 0 0 0.158 o2 O 0 0.5 0.379 o3 O 0.5 0 0.377 o4 -------------------------------------------- ������������horae-071~svn536/Build.PL���������������������������������������������������������������������������0000644�0001750�0001750�00000004570�11332363065�014144� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������use strict; use warnings; use Module::Build; (-e 'bin/athena') and unlink 'bin/athena'; (-e 'bin/artemis') and unlink 'bin/artemis'; (-e 'bin/hephaestus') and unlink 'bin/hephaestus'; my $build = Module::Build -> new( create_readme => 0, ##create_makefile_pl => 'traditional', license => 'perl', verbose => 1, dist_version_from => 'lib/Ifeffit/Tools.pm', dist_name => 'horae', dist_author => 'Bruce Ravel <bravel AT bnl DOT gov>', dist_abstract => 'XAS data processing and analysis using Ifeffit', requires => { "Tk" => '804.027', "Compress::Zlib" => '0', "Archive::Zip" => '0', "Chemistry::Elements" => '0', "Config::IniFiles" => '0', "Math::Combinatorics" => '0', "Math::Derivative" => '0', "Math::Round" => '0', "Math::Spline" => '0', "Parse::RecDescent" => '0', "Pod::Escapes" => '0', "Pod::Simple" => '0', "Spreadsheet::WriteExcel" => '0', "Statistics::Descriptive" => '0', "Text::Glob" => '0', "Tie::IxHash" => '0', "Tie::Watch" => '0', "Time::Stopwatch" => '0', "Tk::FileDialog" => '0', "Tk::NumEntry" => '0', "Tk::HistEntry" => '0', "Tk::Pod" => '0', "Tk::Splashscreen" => '0', }, PL_files => { 'lib/Xray/space_groups.db.PL' => 'lib/Xray/space_groups.db', 'mkathena.PL' => 'bin/athena', 'mkartemis.PL' => 'bin/artemis', 'mkhephaestus.PL' => 'bin/hephaestus', 'mkathenarc.PL' => 'lib/Ifeffit/lib/athena/athena.ini', 'mkartemisrc.PL' => 'lib/Ifeffit/lib/artemis/artemis.ini', }, rc_files => { "lib/Ifeffit/lib/athena/athenarc" => "lib/Ifeffit/lib/athena/athenarc", "lib/Ifeffit/lib/athena/athenarcw" => "lib/Ifeffit/lib/athena/athenarcw", "lib/Ifeffit/lib/artemis/artemisrc" => "lib/Ifeffit/lib/artemis/artemisrc", "lib/Ifeffit/lib/artemis/artemisrcw" => "lib/Ifeffit/lib/artemis/artemisrcw", "lib/Ifeffit/lib/hephaestus/kalziumrc" => "lib/Ifeffit/lib/hephaestus/kalziumrc", }, recommends => { }, sign => 0, ); foreach my $el (qw(gif png ico xpm config ini rc hints mee readme pod prj db atp en)) { $build->add_build_element($el); }; $build->create_build_script; ����������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/0INSTALL_not_root������������������������������������������������������������������0000644�0001750�0001750�00000005211�11213255712�015672� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ 8 June, 2009 Bruce Ravel (bravel@bnl.gov) Installing Horae and LibPerlXray and its dependencies without root access If you do not have root access on your computer, but you want to download and install all of my stuff and all of its dependencies, you will have to do some work to prepare your user account. Fortunately, a clever fellow has already worked out a solution to this problem. The trick is to use the local::lib package from CPAN (http://search.cpan.org/~mstrout/local-lib/). 1. Go to http://search.cpan.org/~mstrout/local-lib/ and download the latest tar.gz file using the link at the top of the page. 2. Follow the instructions under the heading "To bootstrap if you don't have local::lib itself installed", which I will repeat here: 1. unpack the local::lib tar.gz file that you just downloaded 2. cd into the local-lib-1.002000 subdirectory (the version number might be different...) 3. at the command line, enter "perl Makefile.PL --bootstrap" 4. answer "yes" to the question it asks about configuring CPAN 5. do make test then make install 6. finally do echo 'eval $(perl -I$HOME/perl5/lib/perl5 -Mlocal::lib)' >>~/.bashrc This will alter your .bashrc file so that perl will know to install modules in your own diskspace and find them there once installed. It also exports some environment variables so you can run the programs installed by Horae. (See the local::lib web page for instructions on how to do this for the C shell.) 3. You will now need to log out and log back in to make this change to the .bashrc file take effect. (Logging out and in is not strictly necessary, but it's easy and it will certainly work.) Notes: ====== 1. These instructions only apply to perl code. This procedue will NOT help you install PGPLOT or Ifeffit without root access. For PGPLOT, you will need to run the PGPLOT_install script with the --prefix command line switch. For Ifeffit, you will need to run the configure script with the --prefix switch. In each case the argument of the switch should be the installation location in your personal disk space. You will then need to set your executation path to find the things that get installed. 2. Using local::lib behind a proxy server requires that you handle communications through the proxy at the level of the shell. Here at Brookhaven, I have the following in my .bashrc file: export http_proxy=http://192.168.1.130:3128/ ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/MANIFEST.SKIP����������������������������������������������������������������������0000644�0001750�0001750�00000001071�10750170017�014533� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# Avoid version control files. \bRCS\b \bCVS\b ,v$ \B\.svn\b \B\.cvsignore$ # Avoid Makemaker generated and utility files. \bMakefile$ \bblib \bMakeMaker-\d \bpm_to_blib$ \bblibdirs$ ^MANIFEST\.SKIP$ # Avoid Module::Build generated and utility files. \bBuild$ \bBuild.bat$ \b_build # Avoid Devel::Cover generated files \bcover_db # Avoid temp and backup files. ~$ \.tmp$ \.old$ \.bak$ \#$ \.# \.rej$ # Avoid OS-specific files/dirs # Mac OSX metadata \B\.DS_Store # Mac OSX SMB mount metadata files \B\._ # Avoid archives of this distribution \bhorae-[\d\.\_]+ �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/mkhephaestus.PL��������������������������������������������������������������������0000755�0001750�0001750�00000001065�10753354367�015620� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w use Fatal qw(open close); my $mode = 0755; ## ----- build HEPHAESTUS (-e "bin/hephaestus") and unlink "bin/hephaestus"; open my $TO, ">bin/hephaestus"; foreach my $p (qw(head absorption formula data f1f2 ion transition find line misc)) { open my $FROM, "hephaestus_parts/$p.pl" or die "could not open parts/$p.pl for reading\n"; foreach my $line (<$FROM>) { print $TO $line }; close $FROM }; close $TO; print "===> Assembled bin/hephaestus from its parts (hephaestus_parts/) and wrote to bin/hephaestus.\n"; chmod $mode, 'bin/hephaestus'; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/���������������������������������������������������������������������0000755�0001750�0001750�00000000000�11577676445�015543� 5����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/atoms2.pl������������������������������������������������������������0000644�0001750�0001750�00000132705�11037745172�017276� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## The Atoms interface sub make_atoms { my $atoms = $_[0]; $atoms_params{edge} = 'K'; $atoms_params{elem} = 'H'; my @help_button = (-foreground => $config{colors}{activehighlightcolor}, -font => $config{fonts}{small}, -relief => 'flat', -borderwidth => 0, -cursor => $mouse_over_cursor, -activeforeground => $config{colors}{mbutton}, ); my $fr = $atoms -> LabFrame(-label=>'Titles', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-side=>'top', -fill=>'x'); $widgets{atoms_titles} = $fr -> Scrolled("Text", -scrollbars=>'e', -height=>3) -> pack(-side=>'top', -expand=>1, -fill=>'x'); $widgets{atoms_titles} -> Subwidget("yscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); &disable_mouse3($widgets{atoms_titles}->Subwidget("text")); my $main = $atoms -> Frame() -> pack(-side=>'top', -expand=>1, -fill=>'both'); $fr = $main -> Frame() -> pack(-side=>'left', -anchor=>'n'); ## space group ## my $lfr = $fr -> LabFrame(-label=>'Space group', ## -foreground=>$config{colors}{activehighlightcolor}, ## -labelside=>'acrosstop') ## -> grid(-column=>0, -row=>0, -columnspan=>2, -padx=>2); ## &labframe_help($lfr); $fr -> Button(@help_button, -text=>'Space group', -command=>[\&Echo, $click_help{'Space group'}]) -> grid(-column=>0, -row=>0, -sticky=>'e', -padx=>2, -pady=>2); $widgets{atoms_space} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'space']) -> grid(-column=>1, -row=>0, -padx=>2, -pady=>2); ## -> pack(-padx=>4, -pady=>4); ## lattice constants $fr -> Button(@help_button, -text=>'A', -command=>[\&Echo, $click_help{'A'}]) -> grid(-column=>0, -row=>1, -sticky=>'e', -padx=>2); $widgets{atoms_a} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'a']) -> grid(-column=>1, -row=>1); $fr -> Button(@help_button, -text=>'B', -command=>[\&Echo, $click_help{'B'}]) -> grid(-column=>0, -row=>2, -sticky=>'e', -padx=>2); $widgets{atoms_b} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'b']) -> grid(-column=>1, -row=>2); $fr -> Button(@help_button, -text=>'C', -command=>[\&Echo, $click_help{'C'}]) -> grid(-column=>0, -row=>3, -sticky=>'e', -padx=>2); $widgets{atoms_c} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'c']) -> grid(-column=>1, -row=>3); ## lattice angles $fr -> Button(@help_button, -text=>'Alpha', -command=>[\&Echo, $click_help{'Alpha'}]) -> grid(-column=>0, -row=>4, -sticky=>'e', -padx=>2); $widgets{atoms_alpha} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'alpha']) -> grid(-column=>1, -row=>4); $fr -> Button(@help_button, -text=>'Beta', -command=>[\&Echo, $click_help{'Beta'}]) -> grid(-column=>0, -row=>5, -sticky=>'e', -padx=>2); $widgets{atoms_beta} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'beta']) -> grid(-column=>1, -row=>5); $fr -> Button(@help_button, -text=>'Gamma', -command=>[\&Echo, $click_help{'Gamma'}]) -> grid(-column=>0, -row=>6, -sticky=>'e', -padx=>2); $widgets{atoms_gamma} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'gamma']) -> grid(-column=>1, -row=>6); ## cluster size and edge $fr -> Button(@help_button, -text=>'Cluster size', -command=>[\&Echo, $click_help{'Cluster size'}]) -> grid(-column=>0, -row=>7, -sticky=>'e', -padx=>2, -pady=>2); $widgets{atoms_rmax} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'rmax']) -> grid(-column=>1, -row=>7, -padx=>2); $fr -> Button(@help_button, -text=>'Edge', -command=>[\&Echo, $click_help{'Edge'}]) -> grid(-column=>0, -row=>8, -sticky=>'e', -padx=>2, -pady=>2); $widgets{atoms_edge} = $fr -> Optionmenu(-options=>[qw/K L3 L2 L1 none/], -textvariable=>\$atoms_params{edge}, -borderwidth=>1, -command=>\&set_edge, ) -> grid(-column=>1, -row=>8, -sticky=>'w', -padx=>2); ## shift vector $fr -> Button(@help_button, -text=>'Shift vector', -command=>[\&Echo, $click_help{'Shift vector'}]) -> grid(-column=>0, -row=>9, -sticky=>'e', -padx=>2); $widgets{atoms_shiftx} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'shiftx']) -> grid(-column=>1, -row=>9, -padx=>2); $widgets{atoms_shifty} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'shifty']) -> grid(-column=>1, -row=>10, -padx=>2); $widgets{atoms_shiftz} = $fr -> Entry(-width=>10, -font=>$config{fonts}{fixed}, -validate=>'key', -validatecommand=>[\&set_atoms_params, 'shiftz']) -> grid(-column=>1, -row=>11, -padx=>2); ## scrolled hlist of atom sites my $atoms_list; $atoms_list = $main -> Scrolled("HList", -columns => 7, -header => 1, -scrollbars => 'osoe', -background => $config{colors}{background}, -font => $config{fonts}{fixed}, -selectmode => 'extended', -selectbackground => $config{colors}{selected}, -browsecmd => \&atoms_edit, #-command => sub{1;}, ) -> pack(-side=>'right', -expand=>1, -fill=>'both'); $widgets{atoms_list} = $atoms_list; $atoms_styles{header} = $atoms_list -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'center', -foreground=>$config{colors}{activehighlightcolor}); $atoms_styles{normal} = $atoms_list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -foreground=>$config{colors}{foreground}, -selectforeground=>$config{colors}{foreground}, -background=>$config{colors}{background}); $atoms_styles{centered} = $atoms_list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -anchor=>'center', -foreground=>$config{colors}{foreground}, -selectforeground=>$config{colors}{foreground}, -background=>$config{colors}{background}); $atoms_list -> Subwidget("hlist") -> headerCreate(0, -text=>"", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> headerCreate(1, -text=>"Core", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> headerCreate(2, -text=>"El", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> headerCreate(3, -text=>"X", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> headerCreate(4, -text=>"Y", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> headerCreate(5, -text=>"Z", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> headerCreate(6, -text=>"Tag", -style=>$atoms_styles{header}, -headerbackground=>$config{colors}{background},); $atoms_list -> Subwidget("hlist") -> columnWidth(0, -char=>3); ##$atoms_list -> Subwidget("hlist") -> columnWidth(2, -char=>3); $atoms_list -> Subwidget("hlist") -> columnWidth(3, -char=>8); $atoms_list -> Subwidget("hlist") -> columnWidth(4, -char=>8); $atoms_list -> Subwidget("hlist") -> columnWidth(5, -char=>8); $atoms_list -> Subwidget("hlist") -> columnWidth(6, -char=>10); $atoms_styles{normal} = $atoms_list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -foreground=>$config{colors}{foreground}, -selectforeground=>$config{colors}{foreground}, -background=>$config{colors}{background}); $atoms_styles{centered} = $atoms_list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -anchor=>'center', -foreground=>$config{colors}{foreground}, -selectforeground=>$config{colors}{foreground}, -background=>$config{colors}{background}); $atoms_list->bind('<ButtonPress-3>',\&atoms_post_menu); BindMouseWheel($atoms_list); $atoms_list -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $atoms_list -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); my $edit = $atoms -> LabFrame(-label=>'Edit selected site', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop' ) -> pack(-side=>'top', -padx=>2); $fr = $edit -> Frame() -> pack(-side=>'top', -expand=>1, -fill=>'x', -padx=>2); #if ($config{atoms}{elem} eq 'menu') { # my @elem_list; # $widgets{atoms_elem} = $fr -> BrowseEntry(-label => "Element ", # -disabledforeground => $config{colors}{foreground}, # -state => 'readonly', # -font=>$config{fonts}{small}, # -foreground=>$config{colors}{activehighlightcolor}, # -width=>5, # -variable => \$atoms_params{elem}, # ##-choices => \@elem_list, # -browsecmd=>sub{1;}, # ); # map { $widgets{atoms_elem}-> insert('end', get_symbol($_)) } (1..9); # $widgets{atoms_elem} -> pack(-side=>'left'); # } else { $fr -> Label(-text=>'Element:', -font=>$config{fonts}{small}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $widgets{atoms_elem} = $fr -> Entry(-width=>5) -> pack(-side=>'left'); #}; $fr -> Frame(-width=>8) -> pack(-side=>'left'); $fr -> Label(-text=>'Tag:', -font=>$config{fonts}{small}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $widgets{atoms_tag} = $fr -> Entry(-width=>10) -> pack(-side=>'left'); $fr -> Frame() -> pack(-side=>'left', -expand=>1, -fill=>'x'); $fr -> Button(-text=>"Define", @button2_list, -width=>15, -command=>\&atoms_define) -> pack(-side=>'left', -anchor=>'e', -padx=>8); $fr = $edit -> Frame() -> pack(-side=>'top', -expand=>1, -fill=>'x', -pady=>2, -padx=>2); $fr -> Label(-text=>'X:', -font=>$config{fonts}{small}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $widgets{atoms_x} = $fr -> Entry(-width=>7) -> pack(-side=>'left'); $fr -> Label(-text=>'Y:', -font=>$config{fonts}{small}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $widgets{atoms_y} = $fr -> Entry(-width=>7) -> pack(-side=>'left'); $fr -> Label(-text=>'Z:', -font=>$config{fonts}{small}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); $widgets{atoms_z} = $fr -> Entry(-width=>7) -> pack(-side=>'left'); $fr -> Frame() -> pack(-side=>'left', -expand=>1, -fill=>'x'); $fr -> Button(-text=>"New", @button2_list, -width=>15, -command=>\&atoms_new_site) -> pack(-side=>'right', -anchor=>'e', -padx=>8); foreach (qw(elem x y z tag)) { $widgets{"atoms_".$_} -> bind("<KeyPress-Return>", \&atoms_define); }; ## run and document buttons $fr = $atoms -> Frame() -> pack(-side=>'bottom', -fill=>'x'); $widgets{help_runfeff} = $fr -> Button(-text=>"Document: Atoms", @button2_list, -width=>1, -command=>sub{pod_display("artemis_atoms.pod")} ) -> pack(-side=>'right', -fill=>'x', -padx=>2, -pady=>2, -expand =>1); $fr -> Button(-text=>'Run Atoms', @button2_list, -width=>1, -command=>\&run_atoms) -> pack(-side=>'left', -fill=>'x', -padx=>2, -pady=>2, -expand =>1); }; sub new_atoms { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Do you want to import an existing atoms.inp file or start with a blank page?", -title => 'Artemis: Question...', -buttons => ['Import atoms.inp', 'Blank page', 'Cancel'], -default_button => 'Blank page', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $answer = $dialog->Show(); SWITCH: { ($answer eq 'Import atoms.inp') and do { Echo("Importing Atoms data"); &import_atoms; return; }; ($answer eq 'Blank page') and do { Echo("Opening blank Atoms page"); last SWITCH; }; ($answer eq 'Cancel') and do { Echo("Canceled new Atoms page"); return; }; }; my $data = $paths{$current}->data; ## assign an id to this feff calc my $id = $data . '.feff' . $n_feff; ## &initialize_project(0); ## make a project feff folder my $project_feff_dir = &initialize_feff($id); $paths{$id} = Ifeffit::Path -> new(id => $id, type => 'feff', path => File::Spec->catfile($project_folder, $id), data => $data, lab => 'FEFF'.$n_feff, family => \%paths, atoms_atoms => [], ); &clear_atoms; initialize_atoms($id); $paths{$id} -> make(mode=>1); my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($id, $n_feff, 0, 0)) if $config{autoparams}{do_autoparams}; $paths{$id} -> make(autoparams=>[@autoparams]); $list -> add($id, -text=>'FEFF'.$n_feff, -style=>$list_styles{noplot}); $list -> setmode($id, 'close'); $list -> setmode($paths{$data}->get('id'), 'close') if ($list -> getmode($paths{$data}->get('id')) eq 'none'); &set_fit_button('fit'); display_page($id); project_state(0); ++$n_feff; Echo("Made new atoms page"); }; sub clear_atoms { my $feff = $paths{$current}->feff; return unless $feff; $widgets{atoms_list} -> delete('all'); $paths{$feff} -> make(atoms_atoms=>[]); foreach (qw(elem x y z tag a b c alpha beta gamma shiftx shifty shiftz space rmax)) { $widgets{"atoms_".$_}->delete(0, 'end'); $paths{$feff} -> make("atoms_".$_ => ""); }; $widgets{atoms_titles}->delete('1.0', 'end'); $paths{$feff} -> make(atoms_titles=>""); $atoms_params{edge} = 'K'; $paths{$feff} -> make(atoms_edge=>'K'); }; sub initialize_atoms { my $this = $_[0]; foreach my $k (qw(a b c alpha beta gamma shiftx shifty shiftz)) { $paths{$this} -> make("atoms_$k"=>0); }; $paths{$this} -> make(atoms_space => ""); $paths{$this} -> make(atoms_rmax => 6); $paths{$this} -> make(atoms_titles => ""); $paths{$this} -> make(atoms_edge => "K"); $atoms_params{natoms} = 0; $atoms_params{edge} = "K"; }; sub import_atoms { my ($file, $just_parse, $this_feff) = @_; unless ($file and (-e $file)) { ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $path = $current_data_dir || cwd; my $types = [['Atoms input files', '*.inp'], ['CIF files', '*.cif'], ['Atoms and CIF files', ['*.inp','*.cif']], ['All files', '*'],]; $file ||= $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Open an Atoms input file"); return unless ($file); }; ## take care that this is really an atoms.inp file Error("\"$file\" is not an Atoms input file"), return unless ((Ifeffit::Files->is_atoms($file)) or (Ifeffit::Files->is_cif($file)) ); track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; my $data = ($this_feff) ? (split(/\./, $this_feff))[0] : $paths{$current}->data; my ($nm, $pth, $sff) = fileparse($file,".inp",".INP",".Inp",".cif", ".CIF",".Cif"); push_mru($file, 1, "atoms") unless ($just_parse); my $record_number = 0; #if ($STAR::Parser and ($sff =~ /cif/i)) { if ($STAR_Parser_exists and Ifeffit::Files->is_cif($file)) { my @data = STAR::Parser->parse($file); my $n = $#data+1; if ($#data) { my $db = $top->DialogBox(-title=>"Artemis: multi-record CIF file", -buttons=>['OK', 'Cancel'], -default_button=>'OK',); $db->add('Label', -text=>"$nm contains $n records.", -foreground=>$config{colors}{activehighlightcolor},) -> pack(); $db->add('Label', -text=>"Which do you want to import?", -foreground=>$config{colors}{activehighlightcolor},) -> pack(); my $i = 0; foreach my $d (@data) { $db->add('Radiobutton', -text => $d->get_item_data(-item=>"_chemical_name_systematic") || basename($file), -value => $i, -variable => \$record_number, ) -> pack(-anchor=>'w'); ++$i; }; &posted_Dialog; my $response = $db->Show; Echo("CIF import canceled"), return if ($response eq 'Cancel'); }; }; ## assign an id to this feff calc my $id = $this_feff || $data . '.feff' . $n_feff; Echo("Importing crystallography file ... "); ## &initialize_project(0); ## make a project feff folder unless ($just_parse) { $paths{$id} = Ifeffit::Path -> new(id=>$id, type=>'feff', mode=>0, data=>$data, lab=>'FEFF'.$n_feff, family=>\%paths, ); $paths{$id} -> make(path=>File::Spec->catfile($project_folder, $id)); $paths{$id} -> make(mode => $paths{$id}->get('mode')+1); my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($id, $n_feff, 0, 0)) if $config{autoparams}{do_autoparams}; $paths{$id} -> make(autoparams=>[@autoparams]); }; my $project_feff_dir = ($paths{$id}->get('linkto')) ? $paths{$id}->get('path') : &initialize_feff($id); my $project_atoms = ($STAR_Parser_exists and Ifeffit::Files->is_cif($file)) ? File::Spec->catfile($project_feff_dir, "$nm.cif") : File::Spec->catfile($project_feff_dir, "atoms.inp"); copy($file, $project_atoms) unless ($file eq $project_atoms); initialize_atoms($id); ## =============================== parse the input file, my $keywords = Xray::Atoms -> new(); $keywords -> make('identity'=>"Artemis $VERSION", die=>0, quiet=>1); if ($STAR_Parser_exists and ($sff =~ /cif/i)) { $keywords -> parse_input($project_atoms, 0, 'cif', $record_number); } else { $keywords -> parse_input($project_atoms, 0, 'inp'); }; ## any problems??? $paths{$id} -> make(atoms_core=>""); foreach my $k (qw(a b c alpha beta gamma edge core rmax space)) { $paths{$id} -> make("atoms_$k"=>$keywords->{$k}); }; my ($i, $cr) = (0,0); @atoms = (); foreach my $s (@{$keywords->{'sites'}}) { $atoms[$i] = $s; ($cr ||= $i) if (lc($paths{$id}->get('atoms_core')) eq lc($$s[0])); ($cr = $i) if (lc($paths{$id}->get('atoms_core')) eq lc($$s[4])); ++$i; }; $paths{$id} -> make("atoms_atoms"=>[@atoms]); ##populate_atoms($id); $cr ||= 0; my $abs = $atoms[$cr]->[0]; $paths{$id}->make(atoms_edge=>(get_Z($abs) > 57) ? "L3" : "K") unless (lc($paths{$id}->get('atoms_edge')) =~ /(k|l[123])/); my $titles = join("<NL>", @{$keywords->{'title'}}); #foreach my $t (@{$keywords->{'title'}}) { # $titles .= $t . "<NL>"; #}; $paths{$id} -> make(atoms_titles=>$titles); my @shiftvec = @{$keywords->{shift}}; $paths{$id} -> make(atoms_shiftx=>$shiftvec[0], atoms_shifty=>$shiftvec[1], atoms_shiftz=>$shiftvec[2]); undef $keywords; unless ($just_parse) { $list -> add($id, -text=>'FEFF'.$n_feff, -style=>$list_styles{noplot}); $list -> setmode($id, 'close'); $list -> setmode($paths{$data}->get('id'), 'close') if ($list -> getmode($paths{$data}->get('id')) eq 'none'); if ($pth and (-e File::Spec->catfile($pth, "feff.inp"))) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "There is a feff.inp in this folder. Would you like to import it as well?", -title => 'Artemis: Question importing atoms.inp...', -buttons => ['Yes', 'No'], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); if ($response eq 'Yes') { my $project_feff = File::Spec->catfile($project_feff_dir, "feff.inp"); copy(File::Spec->catfile($pth, "feff.inp"), $project_feff); $paths{$id} -> make(mode => $paths{$id}->get('mode')+2); }; }; &set_fit_button('fit'); display_page($id); project_state(0); ++$n_feff; $fefftabs -> raise('Atoms'); }; Echo("Importing crystallography file ... done!"); if (Ifeffit::Files->is_cif($file)) { run_atoms("atoms", File::Spec->catfile($project_feff_dir, "atoms.inp")); unlink File::Spec->catfile($project_feff_dir, "feff.inp"); Echo("You imported a CIF file. Don't forget to set the absorber!"); }; }; sub populate_atoms { my $this = $_[0]; $widgets{atoms_list}->delete('all'); @atoms = @{ $paths{$current}->get("atoms_atoms") }; my $row = 0; $atoms_params{core} = 0; foreach my $s (@atoms) { my $n = $row+1; $widgets{atoms_list} -> add($row); $widgets{atoms_list} -> itemCreate($row, 0, -text=>$n, -style=>$atoms_styles{centered}); $widgets{atoms_list} -> itemCreate($row, 1, -itemtype=>'window', -widget=>$widgets{atoms_list}->Radiobutton(-variable => \$atoms_params{core}, -foreground => $config{colors}{foreground}, -activeforeground => $config{colors}{foreground}, -selectcolor => $config{colors}{check}, -value => $row, -text => "", -command => \&set_core)); $widgets{atoms_list} -> itemCreate($row, 2, -text=>$s->[0], -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 3, -text=>$s->[1], -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 4, -text=>$s->[2], -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 5, -text=>$s->[3], -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 6, -text=>$s->[4], -style=>$atoms_styles{normal}); ($atoms_params{core} = $row) if (($s->[4] eq $paths{$current}->get("atoms_core")) or ($s->[0] eq $paths{$current}->get("atoms_core"))); ++$row; }; $atoms_params{natoms} = $row; ## clear out the edit area foreach (qw(elem x y z tag)) { $widgets{"atoms_".$_}->delete(0, 'end'); }; $widgets{atoms_list} -> selectionClear; $widgets{atoms_list} -> anchorClear; }; sub set_edge { $paths{$current} -> make(atoms_edge=>$atoms_params{edge}); }; sub set_atp_menu { my (%atp, @menu); foreach my $d ($Xray::Atoms::atp_dir, $setup->find('atoms', 'atp_personal')) { opendir A, $d; foreach (grep /(.+)\.atp$/, readdir A) { my $key = substr($_, 0, -4); ++$atp{$key}; }; closedir A; }; my $menu = $feff_menu -> cget('-menu') -> entrycget(' Write special output', '-menu'); foreach my $a (sort(keys(%atp))) { next if ($a =~ /(dafs|powder|template)/); $menu -> add('command', -label=>$a, @menu_args, -command=>sub{&run_atoms($a)}); }; #my $menu = $feff_menu -> Menu(-menuitems=>\@menu); #$feff_menu -> menu -> entryconfigure(12, -menuitems=>\@menu, -state=>'normal'); }; sub set_atoms_params { my ($k, $entry, $prop) = (shift, shift, shift); if ($k =~ /^([abc]|rmax)/) { ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*\.\s*$/) and ($entry = 0); # a sole . ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; ($entry < 0) and return 0; } elsif (($k eq 'alpha') or ($k eq 'beta') or ($k eq 'gamma')) { ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*\.\s*$/) and ($entry = 0); # a sole . ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; ($entry < 0) and return 0; ($entry > 180) and return 0; } elsif ($k =~ /(elem|tag)_(\d+)/) { my $key = join("_", "atoms", "core", $2); $paths{$current} -> make("atoms_$k"=>$entry); $widgets{$key} -> configure(-value => lc($paths{$current}->get("atoms_tag_$2")) || lc($paths{$current}->get("atoms_elem_$2")) || $2 ); } elsif ($k =~ /^shift/) { # skip check to allow writing # fractions, just check later 1; }; ## also skip the check on the space group symbol $paths{$current} -> make("atoms_$k"=>$entry); project_state(0); return 1; }; sub atoms_edit { my $row = $widgets{atoms_list}->info('anchor'); foreach (qw(elem x y z tag)) { $widgets{"atoms_".$_}->delete(0, 'end'); }; #if ($config{atoms}{elem} eq 'menu') { # $atoms_params{elem} = $widgets{atoms_list} -> itemCget($row, 2, '-text'); #} else { $widgets{atoms_elem} -> insert('end', $widgets{atoms_list} -> itemCget($row, 2, '-text') || ""); #}; $widgets{atoms_x} -> insert('end', $widgets{atoms_list} -> itemCget($row, 3, '-text') || ""); $widgets{atoms_y} -> insert('end', $widgets{atoms_list} -> itemCget($row, 4, '-text') || ""); $widgets{atoms_z} -> insert('end', $widgets{atoms_list} -> itemCget($row, 5, '-text') || ""); $widgets{atoms_tag} -> insert('end', $widgets{atoms_list} -> itemCget($row, 6, '-text') || ""); $widgets{atoms_x} -> focus(); }; sub atoms_define { my $row; Error("You did not supply an element symbol."), return if (lc($widgets{atoms_elem}->get()) =~ /^\s*$/); unless (lc($widgets{atoms_elem}->get()) =~ /^$Ifeffit::Files::elem_regex$/) { Error($widgets{atoms_elem}->get() . " is not a valid element symbol."); $widgets{atoms_elem}->focus; $widgets{atoms_elem}->selectionRange(0, 'end'); return; }; ## this is true if redefining an old site, false if this is a new site my $redefine = $widgets{atoms_list}->info('anchor'); if (defined $redefine and ($redefine ne "")) { $row = $redefine; } else { $row = $atoms_params{natoms}; $widgets{atoms_list} -> add($row); }; my $tag = $widgets{atoms_tag}->get(); $tag =~ s/\s//g; $widgets{atoms_tag}->delete(qw(0 end)); $widgets{atoms_tag}->insert('end', $tag); ## fill the data structure $atoms[$row] = [ucfirst(lc($widgets{atoms_elem}->get())), $widgets{atoms_x}->get(), $widgets{atoms_y}->get(), $widgets{atoms_z}->get(), $tag, 1 ]; ## fill in the table $widgets{atoms_list} -> itemCreate($row, 1, -itemtype=>'window', -widget=>$widgets{atoms_list}->Radiobutton(-variable => \$atoms_params{core}, -foreground => $config{colors}{foreground}, -activeforeground => $config{colors}{foreground}, -selectcolor => $config{colors}{check}, -value => $row, -text => "", -command => \&set_core)); $widgets{atoms_list} -> itemCreate($row, 2, -text=>ucfirst(lc($widgets{atoms_elem}->get())), -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 3, -text=>$widgets{atoms_x}->get()||0, -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 4, -text=>$widgets{atoms_y}->get()||0, -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 5, -text=>$widgets{atoms_z}->get()||0, -style=>$atoms_styles{normal}); $widgets{atoms_list} -> itemCreate($row, 6, -text=>$tag, -style=>$atoms_styles{normal}); unless (defined $redefine and ($redefine ne "")) { ++$atoms_params{natoms}; $widgets{atoms_list} -> itemCreate($row, 0, -text=>$atoms_params{natoms}, -style=>$atoms_styles{centered}); }; $paths{$current}->make(atoms_atoms=>[@atoms]); project_state(0); $atoms_params{core} = 0 if ($atoms_params{natoms} == 1); my $n = $row+1; Echo("Defined " . ucfirst(lc($widgets{atoms_elem}->get())) . " at site " . $n); }; ## callback attached to the core radiobuttons sub set_core { $paths{$current}->make(atoms_core=>$atoms[$atoms_params{core}]->[4]||$atoms[$atoms_params{core}]->[0]); project_state(0); }; sub atoms_new_site { foreach (qw(elem x y z tag)) { $widgets{"atoms_".$_}->delete(0, 'end'); }; $widgets{atoms_list} -> selectionClear; $widgets{atoms_list} -> anchorClear; $widgets{atoms_elem} -> focus; }; sub post_sgb { Error("Sorry! The space group browser is currently broken. It'll get fixed eventually."); return; if (ref($sgb) =~ /SGB/) { ($sgb->state() eq "normal") ? $sgb->raise : $sgb->deiconify; $top -> update; return; } my @feff = &all_feff; Error("Viewing the space group browser requires that at least one Feff calculation exist"), return unless @feff; my @sgb_args = (-sgbActive => $config{colors}{activehighlightcolor}, -sgbGroup => $config{colors}{mbutton}, -button => $config{colors}{button}, -buttonActive => $config{colors}{activebutton}, -buttonLabel => $config{colors}{warning_fg}, -buttonFont => $config{fonts}{small}, -sgbFont => $config{fonts}{med}, ); $sgb = $top -> SGB(-SpaceWidget=>\$widgets{atoms_space}); $sgb->configure(@sgb_args); $sgb->Show; }; sub atoms_post_menu { ## figure out where the user clicked my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my $entry = $w->GetNearest($Ev->y, 1); return unless (defined($entry) and length($entry)); ## select and anchor the right-clicked parameter my @which = $w->selectionGet(); $w->anchorSet($entry); my $clicked = $w->info('anchor'); if (grep {/^$clicked$/} @which) { ## right click within the current extended selection 1; } else { ## right clicked outside the current extended selection $w->selectionClear; $w->selectionSet($entry); @which = $w->selectionGet(); }; &atoms_edit; ## post the message with parameter-appropriate text my ($name, $index, $type); my @sites = @{ $paths{$current}->get("atoms_atoms") }; if ($#which > 0) { $index = $w->info('anchor'); $name = "these atoms"; $type = 'extended'; } else { $index = $which[0]; $name = ($sites[$index]->[4]) ? '"'.$sites[$index]->[4].'"' : '"'.$sites[$index]->[0].'"'; }; my $anchor = ($sites[$index]->[4]) ? '"'.$sites[$index]->[4].'"' : '"'.$sites[$index]->[0].'"'; my ($X, $Y) = ($Ev->X, $Ev->Y); $top -> Menu(-tearoff=>0, -menuitems=>[ [ cascade=>"Move $anchor ...", -tearoff=>0, -menuitems=>[ [ command=>"before ...", -command=>sub{atoms_move("before")}], [ command=>"after ...", -command=>sub{atoms_move("after")}], ]], [ command=>"Copy $anchor", -command=>[\&atoms_copy, $index]], [ command=>"Discard $name", -command=>[\&atoms_delete, \@which]], ]) -> Post($X, $Y); $w -> break; }; sub atoms_save_page { my $which = $_[0] || $current; ## store the sites $paths{$which} -> make(atoms_atoms=>[@atoms]); ## store the entry box parameters foreach my $k (qw(a b c alpha beta gamma rmax space)) { $paths{$which} -> make("atoms_$k" => $widgets{"atoms_$k"}->get()); }; ## store non-entry widgets $paths{$which} -> make(atoms_edge => $atoms_params{edge}); $paths{$which} -> make(atoms_core => $atoms[$atoms_params{core}]->[4] || $atoms[$atoms_params{core}]->[0]); ## store the titles my $titles = $widgets{atoms_titles}->get('1.0', 'end'); $titles =~ s/\n/<NL>/g; $paths{$which} -> make(atoms_titles=>$titles); }; sub atoms_move { my $which = $_[0]; my $where = ""; my $whch = $widgets{atoms_list}->info('anchor'); my $row = (ref($whch) eq 'ARRAY') ? $$whch[0] : $whch; if (($which eq 'before') or ($which eq 'after')) { my $tomove = $atoms[$row]->[4] || $atoms[$row]->[0]; my $label = "Move \"$tomove\" $which site number: "; my $dialog = get_string($dmode, $label, \$where); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... return unless ($where); Error("Specify a site index as the target when moving a site."), return unless ($where =~ /^\d+$/); } elsif ($which eq 'up') { return unless $row; $where = $row; $which = 'before'; Echo("This site is at the top of the list."), return if ($where == 0); } elsif ($which eq 'down') { return unless $row; $where = $row + 1; $which = 'after'; Echo("This site is at the bottom of the list."), return if ($where == $#atoms+1); }; ## have the target, identify location in @atoms array my $target = $where-1; ($target = $#atoms) if ($target > $#atoms); ($target = 1) if ($target < 1); --$target if ($row < $target); my $save = splice(@atoms, $row, 1); if ($which eq 'before') { @atoms = (@atoms[0..$target-1], $save, @atoms[$target..$#atoms]); } elsif ($which eq 'after') { @atoms = (@atoms[0..$target], $save, @atoms[$target+1..$#atoms]); $target += 1; }; $paths{$current}->make(atoms_atoms=>[@atoms]); project_state(0); populate_atoms(); $widgets{atoms_list}->selectionClear; $widgets{atoms_list}->anchorSet($target); $widgets{atoms_list}->selectionSet($target); atoms_edit(); }; sub atoms_copy { my $which = $_[0]; splice(@atoms, $which, 1, $atoms[$which], $atoms[$which]); $paths{$current}->make(atoms_atoms=>[@atoms]); populate_atoms($current); my $message = "Made a copy of "; $message .= $atoms[$which]->[4]||$atoms[$which]->[0]; $message .= " and inserted it at site "; ++$which; $widgets{atoms_list} -> selectionSet($which); $widgets{atoms_list} -> anchorSet($which); &atoms_edit; project_state(0); ++$which; Echo($message.$which); }; sub atoms_delete { my $which = $_[0]; my $i = 0; foreach my $w (@$which) { my $ww = $w-$i; my $elem = $atoms[$ww]->[0]; splice(@atoms, $ww, 1); $paths{$current}->make(atoms_atoms=>[@atoms]); populate_atoms($current); ++$w; ++$i; Echo("Discarded the $elem atom at site $w"); }; project_state(0); ($atoms_params{core}=0) if ($atoms_params{core} > $#atoms); $plotr_button -> focus(); }; sub run_atoms { my $atp = $_[0]; my $file = $_[1]; #print "in run_atoms: $atp\n"; Echo("Running atoms ... "); ## read titles and edge -- which is ok since the current must be ## showing, but also need to update them in case of clicking away ## and back before running atoms_new_site(); $top->focus; atoms_save_page($current); Echo("Refreshed atoms parameters ..."); ## autosave &save_project(0,1); ## are there lattice constants? my $is_ok = 0; foreach my $x (qw(a b c)) { my $val = $widgets{"atoms_$x"} -> get; ++$is_ok if (($val =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) and ($val > 0)); }; Error("Atoms aborted! You did not specify any lattice constants."), return unless $is_ok; Error("Atoms aborted! You must select an absorber atom by clicking on its button in the \"Core\" column."), return if ((not $paths{$current}->get("atoms_core")) or ($paths{$current}->get('atoms_core') eq '^^nothing^^') or ($paths{$current}->get('atoms_core') =~ /^\s*$/)); my $core_ok = ""; $core_ok = $paths{$current}->get('atoms_core') || ""; Error("Atoms aborted! You did not identify the atomic species of the site you selected as the absorber."), return if (($core_ok =~ /^\s*$/) or ($core_ok =~ /^\d+$/)); $top -> Busy(); ## fill the Cell object my $cell = Xray::Xtal::Cell -> new(); $cell -> make( Space_group=>$paths{$current}->get('atoms_space') ); my ($this_sg) = $cell -> attributes('Space_group'); unless ($this_sg) { $top -> Unbusy(); Error("Invalid space group. Atoms aborted."); return; }; foreach my $param (qw(a b c alpha beta gamma)) { next unless ($paths{$current}->get("atoms_$param") =~ /^\s*(\d+\.?\d*|\.\d+)\s*$/); $cell -> make( $param=>$paths{$current}->get("atoms_$param") ); }; ## fill the Site objects my (@sites, @ksites); my $nsites = 0; my $keywords = Xray::Atoms -> new(die=>1); my $tag_bad = 0; my $xtal_warnings = q{}; ##foreach my $k (sort (grep /^atoms_elem_\d+$/, (keys %widgets))) { my $count = 0; foreach my $s (@{ $paths{$current}->get("atoms_atoms") }) { check_for_third($s, $count); ++$count; }; atoms_save_page($current); foreach my $s (@{ $paths{$current}->get("atoms_atoms") }) { $sites[$nsites] = Xray::Xtal::Site -> new($nsites); ## this mess allows for simple fractions and such $sites[$nsites] -> make(Element=>$s->[0], X=>Xray::Atoms::number($s->[1], 1) + Xray::Atoms::number($paths{$current}->get('atoms_shiftx'),1), Y=>Xray::Atoms::number($s->[2], 1) + Xray::Atoms::number($paths{$current}->get('atoms_shifty'),1), Z=>Xray::Atoms::number($s->[3], 1) + Xray::Atoms::number($paths{$current}->get('atoms_shiftz'),1), ); if ($s->[4]) { $sites[$nsites] -> make(Tag=>$s->[4]); $tag_bad = 1 if ($s->[4] =~ /^\d+$/); }; ($s->[5]) && ( $sites[$nsites] -> make(Occupancy=>$s->[5]) ); $xtal_warnings .= $sites[$nsites] -> {message_buffer}; $sites[$nsites] -> reset_message_buffer; ++$nsites; push @{$keywords->{sites}}, $s; }; if ($tag_bad) { $top -> Unbusy; Error("Atoms aborted! A site tag cannot be an integer."); return; }; my ($ed, $abs, $is_odd) = odd_edge_absorber($current); if ($is_odd) { my $message = "Measuring the $ed edge of $abs seems odd. Is this correct?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Artemis: Question...', -buttons => ['Yes, continue', 'No, cancel'], -default_button => 'No, cancel', -font => $config{fonts}{med}, -popover => 'cursor'); my $answer = $dialog->Show(); if ($answer eq 'No, cancel') { $top -> Unbusy; Echo("Aborting Atoms due to odd edge/absorber combination."); return; }; }; if ($xtal_warnings) { Error("There are possible problems reading the crystallographic data."); post_message($xtal_warnings, 'Error messages'); $xtal_warnings = q{}; }; ## load all the values back into an Atoms keyword object $keywords -> make(identity => "Artemis $VERSION", die => 1, quiet => 1, program => 'Artemis', edge => $paths{$current}->get('atoms_edge'), core => $paths{$current}->get('atoms_core'), space => $paths{$current}->get('atoms_space'), a => $paths{$current}->get('atoms_a'), b => $paths{$current}->get('atoms_b'), c => $paths{$current}->get('atoms_c'), alpha => $paths{$current}->get('atoms_alpha'), beta => $paths{$current}->get('atoms_beta'), gamma => $paths{$current}->get('atoms_gamma'), rmax => $paths{$current}->get('atoms_rmax'), argon => 0, krypton => 0, nitrogen => 0, ); $keywords -> make(shift => $paths{$current}->get('atoms_shiftx'), $paths{$current}->get('atoms_shifty'), $paths{$current}->get('atoms_shiftz'),); map { $keywords -> make(title=>$_) } (split(/<NL>/, $paths{$current}->get('atoms_titles'))); Echo("Read crystallographic parameters ..."); ## =============================== error check, populate the cell, set rmax $cell -> verify_cell(); $cell -> populate(\@sites); my $trouble = $keywords -> verify_keywords($cell, \@sites, 1); if ($trouble) { $top -> Unbusy(); Error("Trouble found among the parameters. Atoms aborted."); return; }; my $message = ""; $message .= $cell -> warn_shift(); $message .= $cell -> cell_check(); post_message($message, 'Atoms warnings') if $message; Echo("Processed crystallographic parameters ..."); my (@cluster, @neutral); my ($atoms, $feff) = ""; if ($atp) { build_cluster($cell, $keywords, \@cluster, \@neutral); my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$atoms); Echo("Made ATP output ($atp)"); if ($file) { open A, ">".$file; print A $atoms; close A; } else { $notes{files} -> delete(qw(1.0 end)); $notes{files} -> insert('end', $atoms); $notes{files} -> yviewMoveto(0); $current_file = $default_name; $top -> update; $generic_name = $default_name; raise_palette('files'); }; } else { my $echomsg = "Made ATP output ("; build_cluster($cell, $keywords, \@cluster, \@neutral); my ($default_name, $is_feff) = &parse_atp('atoms', $cell, $keywords, \@cluster, \@neutral, \$atoms); $echomsg .= "atoms "; my $feffv = $config{atoms}{template}; ## my $feffv = "feff"; ## ($feffv = 'feff7') if ($config{atoms}{feff_version} == 7); ## ($feffv = 'feff8_exafs') if ($config{atoms}{feff_version} == 8); ($default_name, $is_feff) = &parse_atp($feffv, $cell, $keywords, \@cluster, \@neutral, \$feff); $echomsg .= "$feffv) ..."; Echo($echomsg); }; ## refill Path object and widgets with results from the atoms run my @lattice = $cell -> attributes("A", "B", "C", "Alpha", "Beta", "Gamma"); $paths{$current}->make(atoms_a => $lattice[0]); $paths{$current}->make(atoms_b => $lattice[1]); $paths{$current}->make(atoms_c => $lattice[2]); $paths{$current}->make(atoms_alpha => $lattice[3]); $paths{$current}->make(atoms_beta => $lattice[4]); $paths{$current}->make(atoms_gamma => $lattice[5]); foreach my $p (qw(a b c alpha beta gamma)) { $widgets{"atoms_$p"} -> configure(-validate=>'none'); $widgets{"atoms_$p"} -> delete(0, 'end'); $widgets{"atoms_$p"} -> insert('end', $paths{$current}->get("atoms_$p")); $widgets{"atoms_$p"} -> configure(-validate=>'key'); }; ## skip this block if this is just some ol' atp output unless ($atp) { ## save the atoms.inp and feff.inp files my $id = $paths{$current}->get('id'); my $atoms_file = File::Spec->catfile($project_folder, $id, "atoms.inp"); open ATOMSFILE, ">".$atoms_file or die "could not open $atoms_file for writing"; print ATOMSFILE $atoms; close ATOMSFILE; my $feff_file = File::Spec->catfile($project_folder, $id, "feff.inp"); open FEFFFILE, ">".$feff_file or die "could not open $feff_file for writing"; print FEFFFILE $feff; close FEFFFILE; ## send the feff.inp to its tab and display that tab #$widgets{feff_inptext} -> delete('1.0', 'end'); #$widgets{feff_inptext} -> insert('1.0', $feff); $widgets{feff_inptext} -> Load(File::Spec->catfile($project_folder, $id, "feff.inp")); $widgets{feff_inptext} -> tagAdd("feffinp", qw(1.0 end)); $widgets{feff_inptext} -> ResetUndo; $fefftabs -> pageconfigure('feff.inp', -state=>'normal'); $fefftabs -> raise('feff.inp'); $paths{$current} -> make(mode => $paths{$current}->get('mode')+2) unless ($paths{$current}->get('mode') & 2); }; project_state(0); $top -> Unbusy(); Echo("Running atoms ... done!"); } ## these cutoffs are a bit arbitrary sub odd_edge_absorber { my $this = $_[0]; my $edge = $paths{$this}->get('atoms_edge'); my $tag = $paths{$this}->get('atoms_core'); # print "core=",$tag, $/; my $absorber = ""; foreach my $s (@{ $paths{$current}->get("atoms_atoms") }) { my $this = lc($s->[4]) || lc($s->[0]); ($absorber = $s->[0]), last if (lc($tag) eq $this); }; my $z = get_Z($absorber); # print "z=",$z, $/; # print "absorber=",$absorber, $/; my $is_odd = 0; ($is_odd = 1) if (($z > 59) and ($edge =~ /k/i)); # K edge above praseodymium ($is_odd = 1) if (($z < 45) and ($edge =~ /l/i)); # L edge below rhodium #print "$edge $absorber $z\n"; return ($edge, $absorber, $is_odd); }; sub check_for_third { my ($site, $row) = @_; my @col = (q{}, qw(x y z)); foreach my $coord (1, 2, 3) { my $val = Xray::Atoms::number($site->[$coord], 1); # watch out for fractions my $diff = abs($val - THIRD); my $id = $site->[4] || $site->[0]; if ( ($diff < DELTA) and ($diff > EPSILON) ) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "The $col[$coord] coordinate of $id is very close to 1/3. Atoms and Feff operate at 5 digits of precision. Do you want to use the value $site->[$coord] or should Artemis change this value to 1/3?", -title => 'Artemis: Question...', -buttons => ["Use $site->[$coord]", 'Change to 1/3'], -default_button => 'Change to 1/3', -font => $config{fonts}{med},); &posted_Dialog; #$dialog->Subwidget("message")->configure(-width=>100); my $answer = $dialog->Show(); if ($answer eq "Change to 1/3") { $widgets{atoms_list} -> itemConfigure($row, $coord+2, -text=>"1/3"); $atoms[$row]->[$coord] = 0.33333; }; }; $diff = abs($val - TWOTH); if ( ($diff < DELTA) and ($diff > EPSILON) ) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "The $coord coordinate of $id is very close to 2/3. Atoms and Feff operate at 5 digits of precision. Do you want to use the value $site->[$coord] or should Artemis change this value to 2/3?", -title => 'Artemis: Question...', -buttons => ["Use $site->[$coord]", 'Change to 2/3'], -default_button => 'Change to 2/3', -font => $config{fonts}{med},); &posted_Dialog; my $answer = $dialog->Show(); if ($answer eq "Change to 2/3") { $widgets{atoms_list} -> itemConfigure($row, $coord+2, -text=>"2/3"); $atoms[$row]->[$coord] = 0.66667; }; }; }; }; �����������������������������������������������������������horae-071~svn536/artemis_parts/project.pl�����������������������������������������������������������0000644�0001750�0001750�00000076255�11411216267�017540� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006, 2008, 2010 Bruce Ravel ## ###=================================================================== ### project description subsystem ###=================================================================== ## arg 1: flag for querying user for a file name ## arg 2: autosave flag sub save_project { my ($query, $auto) = @_; ##local $Tk::FBox::a; ##local $Tk::FBox::b; ## --- respond to an autosave event ## autosave disabled return if ($auto and (lc($config{general}{autosave_policy}) eq 'none')); ## realsave rather than autosave ($auto = 0) if ($auto and (lc($config{general}{autosave_policy}) eq 'realsave')); my $file; if ($auto) { $file = $autosave_filename; Echo("Performing autosave ..."); } elsif ($query or (not $project_name)) { my $path = $current_data_dir || cwd; my ($init, $suffix) = ('artemis.apj', ''); ($init, $path, $suffix) = fileparse($project_name) if $project_name; my $types = [['Artemis projects', '.apj'], ['All Files', '*'],]; $file = $top -> getSaveFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$init, -title => "Artemis: Save project"); return unless ($file); my $name = &push_mru($file, 1, "project"); #my ($name, $pth, $suff) = fileparse($file); #$current_data_dir = $pth; $project_name = $file; # reset deault project name Echo("Saving project ..."); } else { $file = $project_name; Echo("Saving project ..."); }; my $dir = dirname($file); if (-e $dir and -w $dir) { Error("Cannot write to \"$file\". Check the permissions of that file or directory."), return if (-e $file and not -w $file); }; $top -> Busy; if (($paths{$current}->type eq 'feff') and ($paths{$current}->{mode} > 1)) { ## save the feff.inp file my $feff_file = File::Spec->catfile($project_folder, $paths{$current}->get('id'), "feff.inp"); Echo("Saving feff.inp file"); $widgets{feff_inptext} -> Save($feff_file); }; read_titles if ($current_canvas eq 'op'); my $description = &save_description; ##@-fp-@ save_fingerprint($description); ## save the journal open J, ">".File::Spec->catfile($project_folder, "descriptions", "journal.artemis"); print J $notes{journal}->get(qw(1.0 end)); close J; ## zip up project folder &zip_project($file); $top -> Unbusy; if ($auto) { Echo("Performing autosave ... done!"); } else { unlink $autosave_filename, Echo("Removed stale autosave file.") if (-e $autosave_filename); Echo("Saved project to $file."); }; project_state(1) unless $auto; }; sub save_description { $Data::Dumper::Indent = 0; my $description = File::Spec->catfile($project_folder, 'descriptions', 'artemis'); ## keep one level of backup ##rename($description, $description.".bak") if (-f $description); open PROJ, ">".$description or do { Error("You cannot write the artemis description file."); return }; print PROJ "# Artemis project file -- Artemis version $Ifeffit::Path::VERSION\n"; print PROJ $paths{data0} -> project_header($project_folder); ### loop over all data and save parameters and titles ##my @data = ('gsd', &every_data); my @data = (&every_data); foreach my $p (@data) { my @titles; if ($paths{$p}->type eq 'data') { foreach my $t (split(/\n/, $paths{$p}->get('titles'))) { push @titles, $t; }; }; my @args; foreach my $k (keys %{$paths{$p}}) { next if ($k eq 'titles'); next if ($k eq 'inc_mapping'); next if ($k eq 'included'); next if ($k eq 'from_project'); next if ($k eq 'autoparams'); next if ($k eq 'family'); next if ($k =~ 'do_[krq]'); ## these next two prevent saving difference spectrum information ## to the project next if ($k =~ 'diff_(list|mapping|paths)'); next if ($k =~ '(fit|made)_diff'); push @args, $k, $paths{$p}->get($k); }; print PROJ Data::Dumper->Dump([$p], [qw/old_path/]), $/, Data::Dumper->Dump([\@args], [qw/*args/]), $/; ($p =~ /^data\d+$/) and print PROJ Data::Dumper->Dump([\@titles], [qw/*strings/]), $/; print PROJ "[record]", $/, $/; }; ##my @allkeys = (keys %paths); my @allkeys = &path_list; ## save the feff's and paths foreach my $path (&all_feff) { # my $path = "data" . $nd . ".feff" . $nf; next unless (exists $paths{$path}); my @args; foreach my $k (keys %{$paths{$path}}) { # save the feff parent next if ($k eq 'titles'); next if ($k eq 'intrp'); next if ($k eq 'from_project'); next if ($k eq 'family'); push @args, $k, $paths{$path}->get($k); }; print PROJ Data::Dumper->Dump([$path], [qw/old_path/]), $/, Data::Dumper->Dump([\@args], [qw/*args/]), $/, "[record]", $/, $/; #my @paths = grep {/feff$nf\.\d+/} @allkeys; my @paths = grep {/$path\.\d+/} @allkeys; # and save all the path children of this parent foreach my $p (@paths) { my @args; foreach my $k (keys %{$paths{$p}}) { next if ($k eq 'titles'); next if ($k eq 'header'); next if ($k eq 'group'); next if ($k eq 'fit_index'); next if ($k eq 'from_project'); next if ($k eq 'family'); push @args, $k, $paths{$p}->get($k); }; my @header; # save headers separately foreach my $h (split(/\n/, $paths{$p}->get('header'))) { push @header, $h; }; print PROJ Data::Dumper->Dump([$p], [qw/old_path/]), $/, Data::Dumper->Dump([\@args], [qw/*args/]), $/, Data::Dumper->Dump([\@header], [qw/*strings/]), $/, "[record]", $/, $/; }; }; ## save the parameter list foreach my $p (@gds) { printf PROJ ("\@parameter = ('%s','%s','%s','%s',%d);\n", $p->name, $p->type, $p->mathexp, $p->note, $p->autonote); }; print PROJ "\n"; ## save the plotting options print PROJ Data::Dumper->Dump([\%plot_features], [qw/*plot_features/]), $/, $/; ## save the extra plotting features my @this; @this[0..5] = @extra[0..5]; $this[5] = ""; foreach (7 .. $#extra) { $this[$_]->[0] = $extra[$_]->[1]; $this[$_]->[1] = $extra[$_]->[2]; }; print PROJ Data::Dumper->Dump([\@this], [qw/*extra/]), $/, $/; ## my @journal; ## foreach my $j (split(/\n/, $notes{journal}->get(qw(1.0 end)))) { ## push @journal, $j; ## }; ## print PROJ Data::Dumper->Dump([\@journal], [qw/*journal/]), $/, $/; ## save the properties print PROJ Data::Dumper->Dump([\%props], [qw/*props/]), $/, $/; print PROJ "\n1;\n# Local Variables:\n# truncate-lines: t\n# End:\n"; close PROJ; $Data::Dumper::Indent = 2; return $description; }; sub save_fingerprint { my $description = $_[0]; local( $/, *P ); open( P, $description ) or die "could not open $description for fingerprinting\n"; my $fingerprint = md5_hex(<P>); close P; my $folder = dirname($description); open F, ">".File::Spec->catfile($folder, '...fp'); print F $fingerprint; close F; }; sub compare_fingerprint { my ($fp_file, $description) = @_; open( F, $fp_file ) or die "could not open $description for fp_file\n"; my $prior = <F>; close F; open( D, $description ) or die "could not open $description for fingerprinting\n"; my $this = md5_hex(<D>); close D; ##print " $prior $this\n"; return ($prior eq $this); }; ## check to see if arg is a zip-style project sub is_project { return 0; }; ## check the first line of a file to verify that it is a record ## (i.e. old-style project) sub is_old_project { my $file = $_[0]; open F, $file or die "could not open $file as an Artemis project\n"; my $first = <F>; close F; return ($first =~ /Artemis project file/) ? 1 : 0; }; sub is_athena_record { my $file = $_[0]; open F, $file or die "could not open $file as an Athena record\n"; my $first = <F>; close F; if ($first =~ /Athena project file/) { return -1; } elsif ($first =~ /Athena record file/) { return 1; } else { return 0; }; }; sub date_of_file { my $month = (qw/January February March April May June July August September October November December/)[(localtime)[4]]; my $year = 1900 + (localtime)[5]; return sprintf "This file created at %2.2u:%2.2u:%2.2u on %s %s, %s", reverse((localtime)[0..2]), (localtime)[3], $month, $year; # ^^^ this gives hour:min:sec }; sub open_project { my $file = $_[0]; #my ($name, $pth, $suffix) = fileparse($file); #$current_data_dir = $pth; ## activate op widgets map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'normal')} (keys %widgets); map {$grab{$_}->configure(-state=>'normal')} (keys %grab); my $is_busy = grep (/Busy/, $top->bindtags); $top -> Busy unless $is_busy; my $from_version; if ($is_windows) { Echo("Reading project file with direct evaluations"); $from_version = read_record_on_windows($file); } else { Echo("Reading project file in a safe compartment"); $from_version = read_record($file) }; ## set $n_feff to one larger than the largest index used in this ## project my $nn = 0; opendir P, $project_folder; foreach (readdir P) { next unless (/data\d+\.feff(\d)/); ($nn = $1) if ($1 > $nn); }; closedir P; ++$nn; $n_feff = $nn; ## read journal into the journal space do { local $/ = undef; open J, File::Spec->catfile($project_folder, "descriptions", "journal.artemis"); $notes{journal}->insert('1.0', <J>); close J; }; ## insert sets and guesses repopulate_gds2(); ## try to clean up the problem of null entries foreach my $p (keys %paths) { next if (ref($paths{$p}) =~ /Ifeffit/); delete $paths{$p}; Echo("Null path $p discarded."); }; foreach my $d (keys %paths) { next if ($paths{$d}->type =~ /(feff|gsd|path)/); #next unless ($paths{$d}->type =~ /(bkg|data|diff|fit|res)/); $paths{$d} -> make(do_k=>1); }; foreach my $p (keys %paths) { # flag paths for updating next unless ($paths{$p}->type eq 'path'); $paths{$p} -> make(do_k=>1); }; unless ($from_version =~ /DR/) { # fix up order of paths for projects from before 0.5.002 if (($from_version < 0.5002) or ($from_version > 2000)) { Echo("Fixing project file from before version 0.5.002"); my @allkeys = (keys %paths); my @feffs = grep {/feff\d+$/} @allkeys; foreach my $f (@feffs) { my $n = substr($f, 4); my @paths = grep {/feff$n\.\d+/} @allkeys; @paths = sort {$paths{$a}->get('lab') cmp $paths{$b}->get('lab')} @paths; my @cache; foreach my $p (@paths) { # remember the mapping between the old and new objects push @cache, $paths{$p}; }; foreach my $p (@paths) { # delete 'em all from the list $list -> delete('entry', $p); }; foreach my $p (@paths) { # replace 'em all in the list and map old to new my $kid = $list -> addchild($f, -text=>$paths{$p}->get('lab'), -style=>$list_styles{$paths{$p}->pathstate}); $paths{$kid} = shift @cache; $paths{$kid} -> make(id=>$kid); }; foreach my $p (@paths) { # get rid of the old objects delete $paths{$p}; }; }; Echo("Fixing project file from before version 0.5.002 ... done!"); }; }; $fefftabs -> raise("Interpretation"); ## --- look for situation of a fits/fits0001 folder that is not a ## real project fit folder from 0.7.010 my $is_old_fits = 1; $is_old_fits = 0 if ($from_version =~ /DR/); $is_old_fits = 0 if ($from_version =~ /^0.8/); if ($is_old_fits and (-d File::Spec->catfile($project_folder, "fits", "fit0001"))) { Echo("Cleaning up fit directory from an old version of Artemis that does not support fit history."); rmtree(File::Spec->catfile($project_folder, "fits", "fit0001"), 0, 0); }; ## --- is this project old enough not to have a tmp/ folder? mkdir File::Spec->catfile($project_folder, "tmp") unless (-d File::Spec->catfile($project_folder, "tmp")); ## --- is this project old enough not to have a readme file? my $readme_file = $paths{data0} -> find('artemis', 'readme'); copy($readme_file, File::Spec->catfile($project_folder, "README")) if ((-e $readme_file) and (! -e File::Spec->catfile($project_folder, "README"))); ## --- look for old fits in the fits folder opendir F, File::Spec->catfile($project_folder, "fits"); my @fits = sort( grep {/fit\d+/ and -d File::Spec->catfile($project_folder, "fits", $_)} readdir(F) ); closedir F; ## restore label to the fit branch according to whether the last ## operation involving this data set was a fit or a sum if (@fits) { foreach my $d (&all_data) { my $fsfile = File::Spec->catfile($project_folder, "fits", $fits[$#fits], "$d.fs"); my $lastfit = 'fit'; if (-e $fsfile) { open FS, $fsfile; $lastfit = <FS>; $lastfit =~ s/\s$//; # remove the carriage return if it's there close FS; }; $list -> entryconfigure($d.".0", -text=>($lastfit =~ /fit/) ? "Fit" : "Sum"); }; }; foreach my $f (@fits) { open L, File::Spec->catfile($project_folder, "fits", $f, 'label'); my $label = <L>; $label =~ s/\s$//; # remove the carriage return if it's there close L; $fit{count} = sprintf("%d", substr($f,3)); $fit{count_full} ||= $fit{count}; my $log = Ifeffit::ArtemisLog -> new(File::Spec->catfile($project_folder, "fits", $f, 'log')); foreach my $d (&all_data) { ##$list -> entryconfigure($d.".0", -text=>"Fit [$fit{count_full}]"); my $fname = $d . ".fit"; ## handle situation of this data not having this fit next unless (-e File::Spec->catfile($project_folder, "fits", $f, $fname)); $paths{$d.'.0'} ||= Ifeffit::Path -> new(id => $d.".0", type => 'fit', group => $d.'_fit', sameas => $d, lab => 'Fit', parent => 0, family => \%paths); $list -> show('entry', $d.".0"); ##my $id = $list->addchild($d.".0"); $list->add($d.".0.".$fit{count}); my $id = $d.".0.".$fit{count}; $paths{$id} = Ifeffit::Path -> new(id => $id, type => 'fit', group => $d.'_fit_'.$fit{count}, sameas => $d, lab => $label, value => $log->get('Figure of merit') || 0, folder => $f, filename => $fname, parent => $d.".0", family => \%paths); $paths{$d.".0"} -> make(thisfit=>$id); $list -> entryconfigure($id, -style=>$list_styles{enabled}, -text=>$label); $paths{$id} -> make(fitfile=>File::Spec->catfile($project_folder, "fits", $f, $fname)); my $bname = File::Spec->catfile($project_folder, "fits", $f, $d.".bkg"); $paths{$id} -> make(bkgfile=>(-e $bname) ? $bname : ""); $paths{$id} -> make(resfile=>File::Spec->catfile($project_folder, "fits", $f, $d.".res")); ## restore FT and fit parameters my $ftfile = File::Spec->catfile($project_folder, "fits", $f, $d.".FT"); if (-e $ftfile) { open FT, $ftfile; foreach (<FT>) { chomp; my ($k, $v) = split(/=/, $_); $v =~ s/\s//g; # remove the carriage return if it's there $paths{$id} -> make($k=>$v); }; close FT; } else { # this is a project from before the FT file existed, so # use the corresponding data's parameters foreach my $k (qw(kmin kmax dk kwindow rmin rmax dr rwindow)) { $paths{$id} -> make($k => $paths{$d}->get($k)); }; }; }; undef $log; }; ## is at least one data set included in the fit? my $ok = 0; foreach my $d (&all_data) { $ok++ if $paths{$d}->get('include'); }; ## if not, turn on data0 unless ($ok) { $paths{data0}->make(include=>1); toggle_data('data0'); #foreach my $p (keys %paths) { # next unless ($paths{$p}->get('parent') eq 'data0'); # next unless ($paths{$p}->type eq 'feff'); # $paths{$p}->make(include=>1); #}; }; ## display data my $first = &first_data; $widgets{op_titles} -> delete('1.0', 'end'); $widgets{op_titles} -> insert('end', $paths{$first}->get('titles')); display_page($first); $file_menu->menu->entryconfigure($save_index, -state=>'normal'); # data $file_menu -> menu -> entryconfigure($save_index+6, -state=>'normal'); $file_menu -> menu -> entryconfigure($save_index+4, -state=>($Tk::VERSION > 804) ? 'normal' : 'disabled'); # all paths (-e $paths{$first}->get('file')) and plot('r', 0); $top -> Unbusy unless $is_busy; Echo("Read project description \`$file\'."); project_state(1); }; sub read_path { my ($r_old_path, $r_args, $r_strings) = @_; my $group; ## ................................................................... ## need to clean up old_path string for projects from before 0.5.009 ## we can be confident that a project from that era is a single data ## set project. all that should be necessary is appending "data0" ## to the old_path string. ($$r_old_path = 'data0.' . $$r_old_path) if ($$r_old_path =~ /^feff/); ## ................................................................... if ($$r_old_path eq 'gsd') { # --- GSD --- $paths{gsd} = Ifeffit::Path -> new(id => 'gsd', type => 'gsd', from_project => 1, family => \%paths); while (@$r_args) { my ($k, $v) = (shift @$r_args, shift @$r_args); next if ($k =~ /^(id|type)$/); $paths{gsd} -> make($k=>$v); }; foreach my $p (@{$paths{gsd}->{order}}) { push @gds, Ifeffit::Parameter->new(name => $p, type => $paths{gsd}->{$p}->{choice}, mathexp => $paths{gsd}->{$p}->{value}, bestfit => '', error => '', modified => 0, note => "$p: "); }; } elsif ($$r_old_path =~ /^data\d+$/) { # --- DATA --- my $this = $$r_old_path; ##'data' . $n_data++; $paths{$this} = Ifeffit::Path -> new(id => $this, group => $this, type => 'data', sameas => 0, from_project => 1, family => \%paths); $paths{$this.".0"} = Ifeffit::Path -> new(id => $this.".0", type => 'fit', from_project => 1, group => $this."_fit", sameas => $this, lab=>'Fit', parent => 0, family => \%paths); my $saw_include = 0; # deal with project files pre-0.6.000 while (@$r_args) { my ($k, $v) = (shift @$r_args, shift @$r_args); next if ($k =~ /^(id|type|group|sameas|chib)$/); # chib is an old, # discarded atribute ($saw_include = 1) if ($k eq 'include'); if ($k eq 'kweight') { # treat kweight specially for backwards SWITCH: { # compatability for before 0.5.009 $paths{$this} -> make(k1=>1), last SWITCH if ($v eq 1); $paths{$this} -> make(k2=>1), last SWITCH if ($v eq 2); $paths{$this} -> make(k3=>1), last SWITCH if ($v eq 3); $paths{$this} -> make(karb_use=>1, karb=>$v); }; } else { $paths{$this} -> make($k=>$v); }; }; $paths{$this} -> make(pcpath=>'None') unless exists $paths{$paths{$this}->get('pcpath')}; $paths{$this} -> make(include=>1) unless $saw_include; $paths{$this} -> make(lab=>"Data") unless $paths{$this}->get('lab'); unless ($this eq 'data0') { my $style = ($paths{$this}->get('include')) ? $list_styles{enabled} : $list_styles{disabled}; $list -> add($this, -text=>$paths{$this}->get('lab'), -style=>$style); $list -> add($this.".0", -text=>'Fit', -style=>$style,); $list -> setmode($this.'.0', 'close'); $list -> hide('entry', $this.".0"); }; $list -> entryconfigure($paths{$this}->get('id'), -text=>$paths{$this}->get('lab')); $list -> setmode($paths{$this}->get('id'), 'close'); $paths{$this}->make(use_bkg=>0); $temp{op_include} = 1; $temp{op_plot} = $paths{$this}->get('plot') || 0; ++$n_data; my $group = $paths{$this}->get('group'); if ($paths{$this}->get('file')) { ## fixy up path information to accommodate zip-style projects my $fl = $paths{$this}->get('file'); $fl =~ s/\\+/\//g; # convert \ to / $paths{$this}->make(file=>$fl); my $thisfile = basename($paths{$this}->get('file')); $paths{$this} -> make(file=>File::Spec->catfile($project_folder, "chi_data", $thisfile)); my $file = $paths{$this}->get('file'); if (-e $file) { if (&is_athena_record($file) == 1) { Echo("Reading $file as an Athena record"); if ($is_windows) { read_athena_record_on_windows($file, 1, 0); } else { read_athena_record($file, 1, 0); }; } else { $paths{$this} -> dispose("read_data(file=\"$file\", type=chi, group=$group)\n", 1); }; }; }; # solve a problem lingering from early-version project files, this # problem will only exist in a single data set project file if (lc($paths{data0}->get('pcedge')) =~ /([a-z]{1,2}) (k|l(1|2|3|i{1,3}))/) { $paths{data0} -> make(pcelem=>ucfirst($1), pcedge=>ucfirst($2)); }; my $titles = ""; my @all_titles = @$r_strings; #($#all_titles = 25) if ($#all_titles > 25); map {$titles .= $_."\n"} (@all_titles); $paths{$this} -> make(titles=>$titles); $fit{count_full} = $paths{$this}->get('count_full'); } elsif ($$r_old_path =~ /^(data\d+)\.(bkg|diff|fit|res)/) { 1; ## why is there one of these in the project?? } elsif ($$r_old_path =~ /feff(\d+)$/) { # --- FEFF CALC --- my $this = $$r_old_path; ($n_feff < $1) and ($n_feff = $1+1); # bump up feff counter $paths{$this} = Ifeffit::Path -> new(id => $this, type => 'feff', group => $this, from_project => 1, family => \%paths,); while (@$r_args) { my ($k, $v) = (shift @$r_args, shift @$r_args); next if ($k =~ /^(id|type|group)$/); ## the next line addresses a change in the atoms portion of the ## feff calc data structure that happened when the atoms page ## was redesigned in DR004 next if ($k =~ /atoms_(elem|tag|occ|x|y|z)/); $paths{$this} -> make($k=>$v); }; ## fixy up path information to accommodate zip-style projects if ($paths{$this}->get('linkto')) { my $l = $paths{$this}->get('linkto'); $paths{$this} -> make(path=>$paths{$l}->get('path')); } else { $paths{$this} -> make(path=>File::Spec->catfile($project_folder, $paths{$this}->get('id'), "")); }; my $mode = 0; if (-e $paths{$this}->get('atoms.inp')) { $mode += 1; &import_atoms($paths{$this}->get('atoms.inp'), 1, $this); }; $paths{$this}->verify_feffinp; $mode += 2 if (-e $paths{$this}->get('feff.inp')); $paths{$this} -> make(lab=>'FEFF'.$n_feff) unless ($paths{$this}->get('lab')); $paths{$this} -> make(include=>1) unless (exists $paths{$this}->{include}); my $parent = $paths{$this}->data; my $style = ($paths{$parent}->get('include')) ? $list_styles{noplot} : $list_styles{noplotdis}; $list -> add($paths{$this}->get('id'), -text=>$paths{$this}->get('lab'), -style=>$style); my $intrp_ok = &do_intrp($this); $mode += 4 if $intrp_ok; $paths{$this} -> make(mode=>$mode); $list -> setmode($paths{$this}->get('id'), 'close'); ## does this project predate autoparams?? unless ($paths{$this}->get('autoparams')) { my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($this, $n_feff, 0, 1)) if $config{autoparams}{do_autoparams}; $paths{$this} -> make(autoparams=>[@autoparams]); }; $n_feff = $1+1; ## feff parents do not have strings } elsif ($$r_old_path =~ /((data\d+)\.feff\d+)\.(\d+)/) { # --- PATH ---- my $this = $$r_old_path; my $kid = $list -> addchild($1); $paths{$kid} = Ifeffit::Path -> new(id => $kid, type => 'path', parent => $1, data => $2, from_project => 1, intrpline => "", zcwif => 0, family => \%paths); while (@$r_args) { my ($k, $v) = (shift @$r_args, shift @$r_args); next if ($k =~ /^(id|type|group|parent|data)$/); $paths{$kid} -> make($k=>$v); }; my $data = $paths{$kid}->data; ($paths{$kid}->make(deg => int $paths{$kid}->get('deg'))) if ($paths{$kid}->get('deg') == int $paths{$kid}->get('deg')); my $fi = substr($paths{$kid}->get('file'),4,4); $paths{$kid} -> make(feff_index=>sprintf('%d', $fi)); my $save_deg = $paths{$kid}->get('deg'); my $header = ""; map {$header .= $_."\n"} (@$r_strings); my $file = File::Spec->catfile($paths{$kid}->get('path'), $paths{$kid}->get('feff')); ## take care that the file actually exists... unless (-e $file) { delete $paths{$kid}; $list -> delete('entry', $kid); return; }; $paths{$kid} -> make(header=>nnnn_header($kid, $file), deg=>$save_deg); ## plotpath was introduced at DR006 $paths{$kid} -> make(plotpath=>0) unless $paths{$kid}->get('plotpath'); $paths{$kid} -> make(is_ss => 1) if ($paths{$kid}->get("nleg") == 2); $paths{$kid} -> make(intrpline => $paths{$kid}->intrpline); $paths{$kid}->make(is_col => 1) if ($paths{$kid}->get("intrpline") =~ /\d :/); my $style = $list_styles{$paths{$kid}->pathstate}; $style = ($paths{$paths{$kid}->data}->get('include')) ? $style : $list_styles{disabled}; $list -> entryconfigure($kid, -style=> $style, -text => $paths{$kid}->get('lab') ); }; }; sub delete_project { my $restore = $_[0]; Echo("Closing project ... "); my $is_busy = grep (/Busy/, $top->bindtags); $top -> Busy unless $is_busy; $widgets{athena_return} -> invoke() if ($current_canvas eq 'athena'); ## get rid of all $artemis_titleN strings ifeffit("show \@strings\n"); my ($lines, @response) = (Ifeffit::get_scalar('&echo_lines')||0, ()); if ($lines) { map {push @response, Ifeffit::get_echo()} (1 .. $lines); }; foreach (@response) { $paths{data0} -> dispose("erase $1") if (/^\s*(\$artemis_title\d+)/); }; foreach my $d (&every_data) { $paths{$d}->delete_titles; unless ($paths{$d}->get('include')) { $paths{$d}->make(include=>1); &toggle_data($d); }; }; my $first = first_data; $list -> entryconfigure($first, -text=>'Data'); $list -> setmode($first, 'none'); $current = $first; display_page($first); $top->update; clear_gds2(); ## erase data from ifeffit's memory foreach my $k (keys %paths) { next if ($k eq 'gsd'); next unless (ref($paths{$k}) =~ /Ifeffit/); ## erase fits from tree $list -> delete('offsprings', $k) if ($k =~ /^data\d+\.0$/); delete_feff($k,1,2) if ($paths{$k}->type eq 'feff'); }; $paths{data0} -> dispose("erase \@paths all", $dmode); $paths{data0} -> dispose("erase \@arrays", $dmode); $paths{data0} -> drop_all; $#gds = -1; $gds_selected{type} = ""; $gds_selected{name} = ""; $gds_selected{mathexp} = ""; $gds_selected{which} = 0; ## reset the extra plotting features $extra[0] = 0; $extra[1] = 0; $extra[2] = 0; $extra[3] = 0; $extra[4] = 0; $extra[5] = ""; $widgets{plot_extra} -> raise('main'); foreach my $d (&all_data) { foreach ($list->infoChildren($d)) { if (/data\d+$/) { # clear out data 1; } elsif (/feff\d+$/) { # clear out feff calc 1; #$list->delete('entry',$_); } elsif (/data(\d+)\.\d+/) { # clear out fit head diff, bkg, res $list->delete('entry',$_) unless ($1 == 0); }; }; clear_op($d); }; $widgets{show_chi} -> invoke(); map {$widgets{$_} -> configure(-state=>'disabled')} (qw(show_chi show_mu)); ##--bkg-- clear_athena; ##--bkg-- $widgets{data_notebook} -> raise('chi'); ##--bkg-- $widgets{data_notebook} -> pageconfigure('bkg', -state=>'disabled'); $list -> hide('entry', "data0.0"); ## undefine the paths hash, then reset globals undef %paths; ($n_feff, $n_data) = (0, 0); map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'disabled')} (keys %widgets); $paths{data0} = Ifeffit::Path -> new(id => 'data0', group => 'data0', type => 'data', sameas => 0, lab => 'Data', kwindow => $config{data}{kwindow}, rwindow => $config{data}{rwindow}, family => \%paths); $paths{gsd} = Ifeffit::Path -> new(id=>'gsd', type=>'gsd', family=>\%paths); $list->focus(); project_state(1); $project_name = ""; ## disable the save cascades map { $file_menu->menu->entryconfigure($_, -state=>'disabled') } ($save_index .. $save_index+4, $save_index+6); $data_menu->menu->entryconfigure(2, -state=>'disabled'); $fit_menu ->menu->entryconfigure(4, -state=>'disabled'); $widgets{op_include} -> configure(-text=>"Include data in the fit?"); $widgets{op_plot} -> configure(-text=>"Plot data after the fit?"); map {$widgets{$_} -> deselect()} qw(op_do_bkg op_include op_plot); # op_use_bkg map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'disabled')} (keys %widgets); map {$grab{$_}->configure(-state=>'disabled')} (keys %grab); ## then clear out the journal ... $notes{journal}->delete(qw(1.0 end)); $widgets{atoms_titles}->delete(qw(1.0 end)); ## ... and reset the poperties $props{'Project title'} = "<insert a title for your project here>"; $props{'Comment'} = ""; $props{'Prepared by'} = "<insert your name and/or the name of your computer here>"; ##$props{'Prepared by'} = ($is_windows) ? "<insert your name and/or the name of your computer here>" : ## join("\@", $ENV{USER}, $ENV{HOST}); $props{Contact} = "<insert your email address and/or phone number here>"; $props{Environment} = (split(/\n/, $paths{data0} -> project_header))[1]; $props{Environment} =~ s/\# /Artemis $VERSION /; $props{'Last fit'} = q{}; $props{'Information content'} = q{}; $props{'Project location'} = q{}; $props{Started} = $paths{data0} -> date_of_file; ## clean up the GDS page &gds2_clear_highlights; ## delete autosave file unlink $autosave_filename if (-e $autosave_filename); Echo("Removed stale autosave file."); if ($restore) { Echo("Closing project ... done!"); return; }; # finally, delete the stash directory rmtree($project_folder); ## $0 does icky, utf8-y things on windows due to the backslashes if ($is_windows) { $current_data_dir = $ENV{IFEFFIT_DIR}; } else { ($current_data_dir = dirname($0)) if sub_directory($current_data_dir, $project_folder); }; $project_folder = ""; ## then reset some global variables... &set_temp; %fit = (index=>1, count=>0, count_full=>0, new=>1, label=>"", comment=>"", fom=>0); ## %log_params ??? ## and reinitialize the project &initialize_project(0); my $chdir_to = $current_data_dir || dirname($0) || $ENV{IFEFFIT_DIR}; $chdir_to = Cwd::abs_path($chdir_to); chdir $chdir_to; Echo("Closing project ... done!"); $top -> Unbusy unless $is_busy; }; sub compactify_project { Echo("Compacting project ..."); $top->Busy; foreach my $p (keys %paths) { next unless ($paths{$p}->type eq 'feff'); feff_compactify($p); }; $top->Unbusy; Echo("Compacting project ... done!"); project_state(0); &display_properties if ($paths{$current}->type eq 'feff'); my $message = "All unused files from all Feff calculations have been deleted. This makes your project file much smaller.\n\nTo recover files that were deleted, simply rerun the Feff calculation and, when it finishes, choose the option to import no paths."; &posted_Dialog; my $dialog = $top -> Dialog(-bitmap => 'info', -text => $message, -title => 'Artemis: Compacting project...', -buttons => [qw/OK/], -font => $config{fonts}{med}, -default_button => 'OK') -> Show(); Echo(q{}); }; ## END OF THE PROJECT FILE SUBSYSTEM ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/feff.pl��������������������������������������������������������������0000644�0001750�0001750�00000156336�11037745172�017005� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## THE FEFF CALCULATION PAGE sub make_feff { my $parent = $_[0]; my $c = $parent -> Frame(-relief=>'flat', -borderwidth=>0, #@window_size, -highlightcolor=>$config{colors}{background}); $fefftabs = $c -> NoteBook(-backpagecolor => $config{colors}{background}, -inactivebackground => $config{colors}{inactivebackground}, -font => $config{fonts}{med},) -> pack(-fill => 'both', -expand=>1, -side => 'bottom'); foreach (qw/Atoms feff.inp Interpretation/) { $feffcard{$_} = $fefftabs -> add($_, -label=>$_, -anchor=>'center', -raisecmd=>[\&set_feff_showing, $_] ); }; my @start = (-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{med}); my $t = ""; # used for clicky help ## $header{current} = $c -> ## Label(@title2, -text=>"FEFF Calculation",) ## -> pack(-side=>'top', -anchor=>'w', -padx=>6); ## atoms information &make_atoms($feffcard{Atoms}); ## feff.inp file ##(my $fn = $config{intrp}{unimported}) =~ s/ italic//; my $fn = $config{fonts}{fixedsm}; $widgets{feff_inptext} = $feffcard{'feff.inp'} -> Scrolled('TextUndoQuiet', -scrollbars => 'se', -wrap => 'none', -font => $fn) -> pack(-side=>'top', -expand=>1, -fill=>'both', -padx=>3, -pady=>3); $widgets{feff_inptext} -> Subwidget("xscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{feff_inptext} -> Subwidget("yscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{feff_inptext} -> tagConfigure("feffinp", -font=>$fn); $widgets{feff_inptext} -> tagConfigure("feffwarn", -font=>$fn, -foreground=>'red3'); BindMouseWheel($widgets{feff_inptext}); my $bfr = $feffcard{'feff.inp'} -> Frame () -> pack(-side=>'bottom', -fill=>'x'); $widgets{help_runfeff} = $bfr -> Button(-text=>"Document: Feff and it's input file", @button2_list, -command=>sub{pod_display("artemis_feffinp.pod")}, -width=>1) -> pack(-side=>'right', -fill=>'x', -expand=>1, -padx=>2, -pady=>2); $widgets{feff_run} = $bfr -> Button(-text=>'Run Feff', @button2_list, -command => sub{&run_feff($current)}, -width=>1) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2, -pady=>2); ## Interpretation of Feff calculation ## $t = $feffcard{Interpretation} -> ## Button(@start, -activeforeground=>$config{colors}{mbutton}, ## -text=>'Interpretation of the FEFF calculation', ## -relief=>'flat', -borderwidth=>0, ## -command=>[\&Echo, $click_help{'Interpretation of the FEFF calculation'}]) ## -> pack(-side=>'top', -anchor=>'c'); $widgets{feff_intrp_headerbox} = $feffcard{Interpretation} -> LabFrame(-label=>'Interpretation of the FEFF Calculation', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-side=>'top', -anchor=>'c', -fill=>'x'); $widgets{feff_intrp_header} = $widgets{feff_intrp_headerbox} -> Scrolled('ROText', -height=>5, -scrollbars=>'e', -cursor => $mouse_over_cursor,) -> pack(-side=>'top', -anchor=>'c', -fill=>'x'); $widgets{feff_intrp_header} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); disable_mouse3($widgets{feff_intrp_header}->Subwidget("rotext")); $widgets{feff_intrp_header} -> bind('<ButtonPress-3>',\&intrp_header_menu); BindMouseWheel($widgets{feff_intrp_header}); $widgets{feff_intrp} = $feffcard{Interpretation} -> Scrolled('HList', -columns => 6, -header => 1, -scrollbars => 'osoe', -selectmode => 'extended', -selectbackground => $config{colors}{selected}, -font => $config{fonts}{fixed}, -command => sub{ my $which = $widgets{feff_intrp}->selectionGet(); my $this; my $nnnn = sprintf("feff%4.4d.dat", $widgets{feff_intrp}->itemCget($which, 0, '-text')); foreach my $k (sort (keys %paths)) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('parent') eq $current); $this = $paths{$k}->get('id'), last if ($paths{$k}->get('feff') eq $nnnn); }; ($list->selectionIncludes($this)) ? $list->selectionClear($this) : $list->selectionSet($this); }) -> pack(-side=>'top', -expand=>1, -fill=>'both', -padx=>3, -pady=>3); $widgets{feff_intrp} -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{feff_intrp} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{feff_intrp} -> bind('<ButtonPress-3>',\&snarf_path); $intrp_styles{header} = $widgets{feff_intrp} -> ItemStyle('text', -font=>$config{fonts}{smbold}, -anchor=>'w', -foreground=>$config{colors}{foreground}); foreach my $s (qw(normal ss focus)) { my $color = ($s eq 'normal') ? $config{colors}{background} : $config{intrp}{$s}; my @list = ('text', -font => $config{fonts}{fixed}, -background => $color, #-cursor => $mouse_over_cursor, -selectbackground => $color, -activebackground => $color); ## styles for included paths $intrp_styles{$s} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'center', -foreground => $config{colors}{foreground}); $intrp_styles{$s."_amp"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'e', -foreground => $config{colors}{foreground}); $intrp_styles{$s."_path"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'w', -foreground => $config{colors}{foreground}); ## styles for excluded paths $intrp_styles{$s."_x"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'center', -foreground => $config{intrp}{excluded}, -selectforeground => $config{intrp}{excluded}); $intrp_styles{$s."_amp_x"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'e', -foreground => $config{intrp}{excluded}, -selectforeground => $config{intrp}{excluded}); $intrp_styles{$s."_path_x"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'w', -foreground => $config{intrp}{excluded}, -selectforeground => $config{intrp}{excluded}); ## styles for absent paths $intrp_styles{$s."_a"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'center', -foreground => $config{intrp}{absent}, -font => $config{intrp}{unimported}, -selectforeground => $config{intrp}{absent}); $intrp_styles{$s."_amp_a"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'e', -foreground => $config{intrp}{absent}, -font => $config{intrp}{unimported}, -selectforeground => $config{intrp}{absent}); $intrp_styles{$s."_path_a"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'w', -foreground => $config{intrp}{absent}, -font => $config{intrp}{unimported}, -selectforeground => $config{intrp}{absent}); ## styles for unimported paths $intrp_styles{$s."_u"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'center', -foreground => $config{colors}{foreground}, -font => $config{intrp}{unimported}); $intrp_styles{$s."_amp_u"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'e', -foreground => $config{colors}{foreground}, -font => $config{intrp}{unimported}); $intrp_styles{$s."_path_u"} = $widgets{feff_intrp} -> ItemStyle(@list, -anchor => 'w', -foreground => $config{colors}{foreground}, -font => $config{intrp}{unimported}); }; $widgets{feff_intrp} -> Subwidget("hlist") -> headerCreate(0, -text=>"#", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background}); $widgets{feff_intrp} -> Subwidget("hlist") -> headerCreate(1, -text=>"Deg.", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background}); $widgets{feff_intrp} -> Subwidget("hlist") -> headerCreate(2, -text=>"Reff", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background}); $widgets{feff_intrp} -> Subwidget("hlist") -> headerCreate(3, -text=>"amp.", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background}); $widgets{feff_intrp} -> Subwidget("hlist") -> headerCreate(4, -text=>"fs", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background}); $widgets{feff_intrp} -> Subwidget("hlist") -> headerCreate(5, -text=>"Scattering Path", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background}); BindMouseWheel($widgets{feff_intrp}); $widgets{help_intrp} = $feffcard{Interpretation} -> Button(-text=>'Document: Feff interpretation', @button2_list, -command=>sub{pod_display("artemis_intrp.pod")} ) -> pack(-side=>'bottom', -fill=>'x', -pady=>2); return $c; }; sub set_feff_showing { return unless defined($widgets{feff_inptext}->Subwidget("yscrollbar")); $paths{$current}->make(feff_showing=>$_[0], feff_inp_location=> ($widgets{feff_inptext}->Subwidget("yscrollbar")->get())[0], feff_intrp_location=> ($widgets{feff_intrp} ->Subwidget("yscrollbar")->get())[0] ); }; sub intrp_header_menu { my $w = shift; my $Ev = $w->XEvent; my ($X, $Y) = ($Ev->X, $Ev->Y); $top -> Menu(-tearoff=>0, -menuitems=>[ [ command => "View log of feff run", -command => [\&display_file, 'feff', 'feff.run']], [ command => "View misc.dat", -command => [\&display_file, 'feff', 'misc.dat']], [ command => "View files.dat", -command => [\&display_file, 'feff', 'files.dat']], [ command => "View paths.dat", -command => [\&display_file, 'feff', 'paths.dat']], ]) -> Post($X, $Y); $w -> break; return; }; sub snarf_path { ## figure out where the user clicked my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my $entry = $w->GetNearest($Ev->y, 1); return unless (defined($entry) and length($entry)); ## select and anchor the right-clicked parameter my @sel = $w->selectionGet(); $w->anchorSet($entry); my $clicked = $w->info('anchor'); if (grep {/^$clicked$/} @sel) { ## right click within the current extended selection 1; } else { ## right clicked outside the current extended selection $w->selectionClear; $w->selectionSet($entry); @sel = $w->selectionGet(); }; ## post the message with path-appropriate text my $which = $w->infoAnchor; my $nnnn = sprintf("feff%4.4d.dat", $w->itemCget($which, 0, '-text')); my ($X, $Y) = ($Ev->X, $Ev->Y); my $file = File::Spec->catfile($paths{$current}->get('path'), $nnnn); my $lab = ""; my ($this, @these) = ("", ()); ## the use of sort here is crufty, but it should mean that the first ## example of a path in the list which uses the feffNNNN.dat file ## indicated by $nnnn will be first ## These next two blocks map the anchor and the selection on the ## intrp to the corresponding paths in DPL. foreach my $k (sort (keys %paths)) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('parent') eq $current); ($lab,$this) = ($paths{$k}->get('lab'), $paths{$k}->get('id')), last if ($paths{$k}->get('feff') eq $nnnn); }; my $anchor = $lab; if ($#sel>0) { $lab = "these paths"; my $ii = 0; foreach my $s (@sel) { my $nnnn = sprintf("feff%4.4d.dat", $w->itemCget($s, 0, '-text')); INNER: foreach my $k (sort (keys %paths)) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('parent') eq $current); push(@these, $paths{$k}->get('id')), last INNER if ($paths{$k}->get('feff') eq $nnnn); }; $these[$ii] ||= 0; ++$ii; }; } else { ## if the selection and the anchor are the same, put the anchor ## and it's path in these arrays $lab = "\"" . $lab . "\""; @these = ($this); @sel = ($which); }; ## some menu items are greyed out for multiple selection, some are ## greyed out for excluded paths if ($this) { $top -> Menu(-tearoff=>0, -menuitems=>[['cascade' => "Plot data and $lab in ...", -state=>($paths{$this}->get('include')) ? 'normal' : 'disabled', -tearoff => 0, -menuitems=> [[ command => 'k', -command => sub{&plot_path(\@these, 'k')}], [ command => 'R', -command => sub{&plot_path(\@these, 'R')}], [ command => 'q', -command => sub{&plot_path(\@these, 'q')}]]], ['command' => "Jump to \"$anchor\"", #-state => ($#sel>0) ? 'disabled' : 'normal', -command => sub{display_page($this)}], ['command' => ($paths{$this}->get('include')) ? "Exclude $lab" : "Include $lab", -command => sub{ my $onoff = $paths{$this}->get('include'); foreach my $p (0..$#these) { next unless exists $paths{$these[$p]}; if ($onoff) { &select_paths('off', $these[$p], 1); } else { &select_paths('on', $these[$p], 1); }; }; &display_properties; map {$widgets{feff_intrp}->selectionSet($_)} @sel; }], ['command' => (grep {$_ eq $this} $list->info('selection')) ? "Deselect $lab" : "Select $lab", -state=>($paths{$this}->get('include')) ? 'normal' : 'disabled', -command => sub{my $how = (grep {$_ eq $this} $list->info('selection')) ? 1 : 0; &path_select($how)}], ['command' => "Plot $lab after fit", -command => sub{ foreach my $p (keys %paths) { next unless ($paths{$p}->type eq 'path'); set_plotpath($p, 0); }; foreach my $p (0..$#these) { next unless (exists $paths{$these[$p]}); set_plotpath($these[$p], 1); }; }], ['command' => "Mark \"$anchor\" as current", #-state => (($#sel>0) or not $paths{$this}->get('include')) ? 'disabled' : 'normal', -command => sub{&set_path_index($this)}], "-", ['cascade' => "Edit path parameters", -tearoff => 0, -menuitems=> [[ command => 'label', -command => sub{&add_mathexp('label')}], [ command => 'S02', -command => sub{&add_mathexp('S02')}], [ command => 'delE0', -command => sub{&add_mathexp('E0')}], [ command => 'delR', -command => sub{&add_mathexp('delR')}], [ command => 'sigma^2', -command => sub{&add_mathexp('sigma^2')}], [ command => 'Ei', -command => sub{&add_mathexp('Ei')}], [ command => '3rd', -command => sub{&add_mathexp('3rd')}], [ command => '4th', -command => sub{&add_mathexp('4th')}], ]], "-", [ command => "Show geometry for \"$anchor\"", -command => [\&display_path_header, $this]], [ command => "View \"$anchor\"", #-state => ($#sel>0) ? 'disabled' : 'normal', -command => [\&display_file, 'path', $nnnn]], "-", ['command' => "Discard $lab", -command => sub{ foreach my $p (0..$#these) { next unless exists $paths{$these[$p]}; my $style = 'normal'; $style = "focus" if ($widgets{feff_intrp} -> itemCget($sel[$p],4,'-text') =~ /\d/); $style = "ss" if ($paths{$these[$p]} -> get('nleg') == 2); &delete_path($these[$p]); }; &display_properties; map {$widgets{feff_intrp}->selectionSet($_)} @sel; }], ]) -> Post($X,$Y); } elsif (-e $file) { my $text = ($#sel>0) ? "these paths" : $nnnn; $top -> Menu(-tearoff=>0, -menuitems=>[[ command => "Add $text to the path list", -command => sub { foreach my $w (0..$#sel) { next if ((exists $these[$w]) and (exists $paths{$these[$w]})); my $nnnn = sprintf("feff%4.4d.dat", $widgets{feff_intrp}->itemCget($sel[$w], 0, '-text')); my $file = File::Spec->catfile($paths{$current}->get('path'), $nnnn); add_a_path($file, 1, 0); }; &display_properties; map {$widgets{feff_intrp}->selectionSet($_)} @sel; }], [ command => "Add and jump to $nnnn", -state => ($#sel>0) ? 'disabled' : 'normal', -command => sub { foreach my $w (0..$#sel) { next if ((exists $these[$w]) and (exists $paths{$these[$w]})); my $nnnn = sprintf("feff%4.4d.dat", $widgets{feff_intrp}->itemCget($sel[$w], 0, '-text')); my $file = File::Spec->catfile($paths{$current}->get('path'), $nnnn); add_a_path($file, 0, 0); }; }], (($config{histogram}{use}) ? ("-", [ command => "Make histogram using $nnnn", -state => ($#sel>0) ? 'disabled' : 'normal', -command => [\&histogram, $lab]]) : ()), "-", [ command => "Show geometry for $anchor", -command => sub { $paths{toss} = Ifeffit::Path -> new(id => "toss", lab => $nnnn, type => 'path', feff => $nnnn, parent => $current, path => $paths{$current}->{path}, data => $paths{$current}->{data}, family => \%paths); my $header = nnnn_header("toss", File::Spec->catfile($paths{$current}->get('path'), $nnnn)); $paths{toss} -> make(header => $header); display_path_header("toss"); delete $paths{toss}; }], [ command => "View $anchor", #-state => ($#sel>0) ? 'disabled' : 'normal', -command => [\&display_file, 'path', $nnnn]], ]) -> Post($X, $Y); } else { $top -> Menu(-tearoff=>0, -disabledforeground => 'black', -menuitems=>[[ command => "The file $nnnn does not exist.", -state => 'disabled', ], [ command => "Perhaps you should rerun Feff.", -state => 'disabled', ]]) -> Post($X, $Y); }; }; sub path_select { my $how = $_[0]; my @which = $widgets{feff_intrp}->selectionGet(); my $this; foreach my $w (@which) { my $nnnn = sprintf("feff%4.4d.dat", $widgets{feff_intrp}->itemCget($w, 0, '-text')); foreach my $k (sort (keys %paths)) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('parent') eq $current); $this = $paths{$k}->get('id'), last if ($paths{$k}->get('feff') eq $nnnn); }; ($how) ? $list->selectionClear($this) : $list->selectionSet($this); }; }; sub populate_feff { my $this = $_[0]; $fefftabs -> pageconfigure('Atoms', -state=>'disabled'); $fefftabs -> pageconfigure('feff.inp', -state=>'disabled'); $fefftabs -> pageconfigure('Interpretation', -state=>'disabled'); ## there is atoms data associated with this feff calc if ($paths{$current}->{mode} & 1) { $fefftabs -> pageconfigure('Atoms', -state=>'normal'); $atoms_params{edge} = ucfirst($paths{$current}->get('atoms_edge')); $atoms_params{core} = lc($paths{$current}->get('atoms_core')); $atoms_params{core} ||= "^^nothing^^"; ## foreach my $k (grep /^atoms_core/, keys(%widgets)) { ## $widgets{$k} -> configure(-value => ""); ## my $n = (split(/_/, $k))[2]; ## $widgets{$k} -> configure(-value => $n); ## next unless ($paths{$current}->get("atoms_elem_$n") and ## ($paths{$current}->get("atoms_elem_$n") !~ /^\s*$/)); ## $widgets{$k} -> configure(-value => lc($paths{$current}->get("atoms_tag_$n")) || ## lc($paths{$current}->get("atoms_elem_$n")) || ## $n ); ## }; ## populate the table of sites populate_atoms($current); $atoms_params{edge} = $paths{$current}->get("atoms_edge"); ## transfer the atoms_* values to the atoms_* widgets foreach my $k (grep /^atoms_/, keys(%{$paths{$current}})) { next if ($k =~ /_(atoms|edge|occ|core|titles)/); $widgets{$k} -> configure(-validate=>'none'); $widgets{$k} -> delete(0, 'end'); $widgets{$k} -> configure(-validate=>'key'), next if (($k =~ /(a|b|c|alpha|beta|gamma)$/) and ($paths{$current}->get($k) =~ /^(\s*|0)$/)); $widgets{$k} -> configure(-validate=>'key'), next if (($k =~ /(alpha|beta|gamma)$/) and ($paths{$current}->get($k) =~ /^(\s*|90)$/)); $widgets{$k} -> insert('end', $paths{$current}->get($k)); $widgets{$k} -> configure(-validate=>'key'); }; $widgets{atoms_titles} -> delete('1.0', 'end'); my $titles = $paths{$current}->get('atoms_titles'); $titles =~ s/<NL>/\n/g; $titles ||= ""; $widgets{atoms_titles} -> insert('end', $titles); }; ## there is a feff.inp file associated with this feff calc. if ($paths{$current}->get('mode') & 2) { $fefftabs -> pageconfigure('feff.inp', -state=>'normal'); $widgets{feff_inptext} -> delete('1.0', 'end'); if (-e $paths{$current}->get('feff.inp')) { local $/ = undef; open FI, $paths{$current}->get('feff.inp'); $widgets{feff_inptext} -> insert('1.0', <FI>, "feffinp"); $widgets{feff_inptext} -> FindAndReplaceAll("-regexp", "-nocase", "\r", "") if not $is_windows; close FI; } else { $widgets{feff_inptext} -> insert('1.0', "No feff.inp file found for this Feff calculation.", "feffwarn"); }; $widgets{feff_inptext} -> yviewMoveto($paths{$current}->get('feff_inp_location')||0); $widgets{feff_inptext} -> ResetUndo; }; ## feff has been run and the intrp box needs to be filled if ($paths{$current}->get('mode') & 4) { $fefftabs -> pageconfigure('Interpretation', -state=>'normal'); intrp_fill($current); }; if ($paths{$current}->get('feff_showing')) { $fefftabs -> raise($paths{$current}->get('feff_showing')); } elsif ($paths{$current}->get('mode') & 4) { $fefftabs -> raise('Interpretation'); } elsif ($paths{$current}->get('mode') & 2) { $fefftabs -> raise('feff.inp'); } else { $fefftabs -> raise('Atoms'); }; }; sub intrp_fill { my $which = $_[0]; $widgets{feff_intrp} -> delete('all'); $widgets{feff_intrp_header} -> delete(qw(1.0 end)); my $i = 1; foreach my $l (split(/\n/, $paths{$which}->get('intrp'))) { next if ($l =~ /^\#\s*$/); next if ($l =~ /^\#\s*---/); next if ($l =~ /^\#\s*degen/); ## this is a header line ($l =~ /^\#/) and do { $l =~ s{\r}{}; $widgets{feff_intrp_header} -> insert('end', $l."\n"); next; }; $widgets{feff_intrp}->add($i); my @line = split(" ", $l); shift @line; ## determine if this line describes a path which is included, ## excluded, absent, or unimported my $nnnn = "feff" . $line[0] . ".dat"; my $style = "_u"; my $file = File::Spec->catfile($paths{$current}->get('path'), $nnnn); if (-e $file) { my $this; ## the use of sort here is crufty, but it should mean that the first ## example of a path in the list which uses the feffNNNN.dat file ## indicated by $nnnn will be first foreach my $k (sort (keys %paths)) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('parent') eq $current); if ($paths{$k}->get('feff') eq $nnnn) { $style = ($paths{$k}->get('include')) ? "" : "_x"; last; }; }; } else { $style = "_a"; }; SWITCH: { # the $style variable tells us how to # do the font, this switch is about # the background (SS|focused|neither) ## this is a SS path ($l =~ /^2/) and do { $widgets{feff_intrp} -> itemCreate($i, 0, -text=>sprintf("%-3d", shift @line), -style=>$intrp_styles{"ss".$style}); $widgets{feff_intrp} -> itemCreate($i, 1, -text=>shift @line, -style=>$intrp_styles{"ss".$style}); $widgets{feff_intrp} -> itemCreate($i, 2, -text=>shift @line, -style=>$intrp_styles{"ss".$style}); $widgets{feff_intrp} -> itemCreate($i, 3, -text=>shift @line, -style=>$intrp_styles{"ss_amp".$style}); $widgets{feff_intrp} -> itemCreate($i, 4, -text=>"", -style=>$intrp_styles{"ss".$style}); shift @line; $widgets{feff_intrp} -> itemCreate($i, 5, -text=>join(" ", @line), -style=>$intrp_styles{"ss_path".$style}); last SWITCH; }; ## this is a focussed MS path ($l =~ /[1-9] :/) and do { $widgets{feff_intrp} -> itemCreate($i, 0, -text=>sprintf("%-3d", shift @line), -style=>$intrp_styles{"focus".$style}); $widgets{feff_intrp} -> itemCreate($i, 1, -text=>shift @line, -style=>$intrp_styles{"focus".$style}); $widgets{feff_intrp} -> itemCreate($i, 2, -text=>shift @line, -style=>$intrp_styles{"focus".$style}); $widgets{feff_intrp} -> itemCreate($i, 3, -text=>shift @line, -style=>$intrp_styles{"focus_amp".$style}); $widgets{feff_intrp} -> itemCreate($i, 4, -text=>shift @line, -style=>$intrp_styles{"focus".$style}); shift @line; $widgets{feff_intrp} -> itemCreate($i, 5, -text=>join(" ", @line), -style=>$intrp_styles{"focus_path".$style}); last SWITCH; }; ## this is a line that could not be interpretted ($l =~ /^\s*Could/) and do { ## this should never happen if feff is run within Artemis, ## deal with a flawed imported calculation when the time comes last SWITCH; }; ## this is a normal line do { $widgets{feff_intrp} -> itemCreate($i, 0, -text=>sprintf("%-3d", shift @line), -style=>$intrp_styles{"normal".$style}); $widgets{feff_intrp} -> itemCreate($i, 1, -text=>shift @line, -style=>$intrp_styles{"normal".$style}); $widgets{feff_intrp} -> itemCreate($i, 2, -text=>shift @line, -style=>$intrp_styles{"normal".$style}); $widgets{feff_intrp} -> itemCreate($i, 3, -text=>shift @line, -style=>$intrp_styles{"normal_amp".$style}); $widgets{feff_intrp} -> itemCreate($i, 4, -text=>"", -style=>$intrp_styles{"normal".$style}); shift @line; $widgets{feff_intrp} -> itemCreate($i, 5, -text=>join(" ", @line), -style=>$intrp_styles{"normal_path".$style}); last SWITCH; }; }; ++$i; }; }; sub feff_template { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Do you want to import an existing feff.inp file or start with a blank page?", -title => 'Artemis: Question...', -buttons => ['Import feff.inp', 'Blank page', 'Cancel'], -default_button => 'Blank page', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $answer = $dialog->Show(); if ($answer eq 'Cancel') { Echo("Canceled new Feff"); return; } elsif ($answer eq 'Import feff.inp') { Echo("Importing Feff file"); read_feff(0); return; } else { Echo("Making Feff template"); }; ## =============================== empty data structures my $cell = Xray::Xtal::Cell -> new(); my $keywords = Xray::Atoms -> new(); $keywords -> make(identity=>"the Feff template generator in Artemis $VERSION", die=>0); ## =============================== make the template my $contents = ""; my (@cluster, @neutral); my $atp = "template".$config{atoms}{feff_version}; ($atp = 'template8_exafs') if ($config{atoms}{feff_version} eq '8'); my ($default_name, $is_feff) = &parse_atp($atp, $cell, $keywords, \@cluster, \@neutral, \$contents); ## this is a new feff calc, so make an object and a space to ## display it my $data = $paths{$current}->data; ## assign an id to this feff calc my $id = $data . '.feff' . $n_feff; ## &initialize_project(0); ## make a project feff folder my $project_feff_dir = &initialize_feff($id); $paths{$id} = Ifeffit::Path -> new(id => $id, type => 'feff', path => File::Spec->catfile($project_folder, $id), data => $data, lab => 'FEFF'.$n_feff, family => \%paths, atoms_atoms => [] ); initialize_atoms($id); $paths{$id} -> make(mode=>2); my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($id, $n_feff, 0, 0)) if $config{autoparams}{do_autoparams}; $paths{$id} -> make(autoparams=>[@autoparams]); $list -> add($id, -text=>'FEFF'.$n_feff, -style=>$list_styles{noplot}); $list -> setmode($id, 'close'); $list -> setmode($paths{$data}->get('id'), 'close') if ($list -> getmode($paths{$data}->get('id')) eq 'none'); &set_fit_button('fit'); display_page($id); project_state(0); ++$n_feff; ## and save it top a file in the project space my $feff_file = File::Spec->catfile($project_folder, $id, "feff.inp"); open FEFFFILE, ">".$feff_file or die "could not open $feff_file for writing"; print FEFFFILE $contents; close FEFFFILE; $widgets{feff_inptext} -> Load(File::Spec->catfile($project_folder, $id, "feff.inp")); $widgets{feff_inptext} -> tagAdd("feffinp", qw(1.0 end)); $widgets{feff_inptext} -> ResetUndo; $fefftabs -> pageconfigure('feff.inp', -state=>'normal'); $fefftabs -> raise('feff.inp'); undef $cell; undef $keywords; Echo("Generated a template feff.inp for feff$config{atoms}{feff_version}"); }; # sub change_path { # my $parent = $current; # $parent = $paths{$current}->get('parent') if ($paths{$current}->type eq "path"); # ## what about case of current = data or fit|diff|bkg|res??? # #$parent = $paths{$current}->get('parent') if ($paths{$current}->type eq "path"); # # #my $start = $paths{$parent}->get('path') || $current_data_dir; # #(-d $start) or ($start = $current_data_dir); # my $dir = ""; # if ($Tk::VERSION < 804) { # $dir = $top -> DirSelect(-width=>40, -dir=>$current_data_dir, # -title=> "Artemis: Select a directory", # -text => "Select the correct path to your FEFF calculation", # ) -> Show; # } else { # $dir = $top -> chooseDirectory; # }; # return 0 unless $dir; # ($dir =~ /^\/\//) and ($dir = substr($dir, 1)); # single leading slash # ($dir =~ /\/$/) or ($dir .= '/'); # trailing slash # ($is_windows) and ($dir =~ s/\//\\/g); # windows-ify slashes # # my $which = ""; # if ($paths{$current}->type =~ /(bkg|data|diff|fit|res)/) { # my $d = $1; # foreach my $p (keys %paths) { # next unless (ref($paths{$p}) =~ /Ifeffit/); # next unless $paths{$p}->type; # next unless ($p =~ /feff\d$/); # next unless ($paths{$p}->data eq $d); # $paths{$p} -> make(path=>$dir); # $paths{$p} -> make(mode=>2) if (-e $paths{$p}->get('feff.inp')); # my $intrp_ok = &do_intrp($p); # $paths{$p} -> make(mode=>$paths{$p}->get('mode')+4) if $intrp_ok; # $which = $p; # }; # } else { # $paths{$parent} -> make(path=>$dir); # $paths{$parent} -> make(mode=>2) if (-e $paths{$parent}->get('feff.inp')); # my $intrp_ok = &do_intrp($parent); # $paths{$parent} -> make(mode=>$paths{$parent}->get('mode')+4) if $intrp_ok; # $which = $parent; # }; # # ## fixy up the path headers # foreach my $p (keys %paths) { # next unless (ref($paths{$p}) =~ /Ifeffit/); # next unless $paths{$p}->type; # next unless ($paths{$p}->get('parent') eq $which); # # my $fname = $paths{$p}->{feff}; # if (-e File::Spec->catfile($paths{$which}->get('path'), $fname)) { # $paths{$p} -> make(feff=>$fname); # ## try it lower case # } elsif (-e File::Spec->catfile($paths{$which}->get('path'), lc($fname))) { # $paths{$p} -> make(feff=>lc($fname)); # ## try it upper case # } elsif (-e File::Spec->catfile($paths{$which}->get('path'), uc($fname))) { # $paths{$p} -> make(feff=>uc($fname)); # ## try it capitalized # } elsif (-e File::Spec->catfile($paths{$which}->get('path'), uc($fname))) { # $paths{$p} -> make(feff=>ucfirst($fname)); # ## uh oh! # } else { # 1; # }; # # # my $file = File::Spec->catfile($paths{$which}->get('path'), $paths{$p}->get('feff')); # if (-e $file) { # $paths{$p} -> make(header=>nnnn_header($p, $file)); # } else { # $paths{$p} -> make(header=>"", include=>0); # $list -> entryconfigure($p, -style => $list_styles{$paths{$p}->pathstate("disabled")}); # }; # }; # # $current_data_dir = $dir; # display_properties; # }; sub do_intrp { my $id = $_[0]; my $retval = 0; Echo("Doing intrp for " . $paths{$id}->get('lab') . " ..."); # $widgets{feff_intrp} -> delete(qw(1.0 end)); if ((-e $paths{$id}->get('feff.inp')) and (-e $paths{$id}->get('files.dat')) and (-e $paths{$id}->get('paths.dat'))) { $paths{$id}->make(intrp=>$paths{$id}->intrp($config{intrp}{betamax}, $config{intrp}{core_token})); my $data = $paths{$id}->data; if (lc($paths{$data}->get('pcelem')) eq 'h') { $paths{$data}->make(pcelem=>$paths{$id}->get('central'), pcedge=>$paths{$id}->get('edge')); }; #intrp_fill($id); $retval = 1; } else { my @files = grep { ! -e $paths{$id}->get($_) } (qw(feff.inp files.dat paths.dat)); my $string = reverse(join(", ", @files)); $string =~ s/,/ro\/dna ,/; $string = reverse $string; ##Echo("Could not find " . $string); $paths{$id}->make(intrp=>" Could not find " . $string); }; Echo("Doing intrp for " . $paths{$id}->get('lab') . " ... done!"); return $retval; }; sub fetch_nnnn { my ($parent, $pathto, $f, $data) = @_; my $file = File::Spec->catfile($pathto,$f); next unless (-e $file); my $was_mac = $paths{data0} -> fix_mac($file, $stash_dir, lc($config{general}{mac_eol}), $top); Echo("\"$file\" had Macintosh EOL characters and was skipped."), return if ($was_mac == -1); if ($was_mac) { Echo("\"$file\" had Macintosh EOL characters and was fixed."); $file = $was_mac; }; ##my $parent = $list -> infoParent($id); my $id = $list -> addchild($parent); $paths{$id} = Ifeffit::Path -> new(id => $id, type => 'path', # group => $id, file => $f, include => 1, plotpath => 0, parent => $parent, do_k => 1, data => $data||$paths{$current}->data, family => \%paths); $paths{$id} -> make(header=>nnnn_header($id, $file)); foreach my $l (split(/\n/, $paths{$parent}->get('intrp'))) { my $ss = substr($f,4,4); $paths{$id} -> make(feff_index=>sprintf('%d', $ss)); $paths{$id} -> make(intrpline=>substr($l, 2)), last if ($l =~ /^\d\s+$ss/); }; $paths{$id} -> pathlabel($config{paths}{label}); my @autoparams = @{$paths{$parent}->get('autoparams')}; foreach my $p (qw(s02 e0 delr sigma^2 ei 3rd 4th)) { my $this = shift @autoparams; $paths{$id} -> make($p=>$this); }; $file_menu -> menu -> entryconfigure($save_index+4, -state=>($Tk::VERSION > 804) ? 'normal' : 'disabled'); # all paths project_state(0); return $id; }; ## the chomp; chop; thing is an attempt to handle the strange ## situation of running artemis on unix and having run feff on ## windows. in that case a ^M (\015, \r) character gets left at the ## end of each line after chomping. sub nnnn_header { my ($id, $file) = @_; my $nnnn = sprintf("%d", substr($paths{$id}->get('feff'), 4, 4)); my $parent = $paths{$id}->get('parent'); my $header = ''; if (-e $paths{$parent}->get('paths.dat')) { open F, $paths{$parent}->get('paths.dat'); PATHSDAT: while (<F>) { next unless (/index, nleg, degeneracy, r/); next unless (/^\s+$nnnn\b/); chomp; chop if (/\r$/); my @words = split(" ", $_); $paths{$id} -> make(nleg => $words[1]||1, reff => $words[7]||0, deg => defined($words[2]) ? int($words[2]) : 0, zcwif => 0); $header = sprintf(" %s legs Reff=%s degeneracy=%d\n\n", $paths{$id}->get('nleg'), $paths{$id}->get('reff'), $paths{$id}->get('deg'),); my $continue = 1; my $ileg = 1; while ($continue) { my $line = <F>; last PATHSDAT unless $line; chomp $line; chop $line if (/\r$/); if ($line =~ /^\s*x/) { } elsif ($line =~ /index, nleg, degeneracy, r/) { $continue = 0; } else { my @parts = split("'", $line); $parts[1] ||= " "; $parts[2] ||= "0 0 0"; my $coords = sprintf("%9.5f %9.5f %9.5f %d ", split(" ", $parts[0])); my @pp = split(" ", $parts[2]); my $angles = ($pp[2] > 0) ? sprintf(" rleg=%s beta=%7.3f eta=%7.3f\n", @pp) : sprintf(" rleg=%s beta=%7.3f\n", @pp[0,1]); $header .= "leg $ileg: " . $coords . $parts[1] . "\n" . $angles; my @words = split(" ", $line); if ($words[3] eq 0) { $paths{$id} -> make(element=>$1) if ($line =~ /'(.*)\s*'/); }; ++$ileg; }; }; last PATHSDAT; }; } else { $paths{$id} -> make(nleg=>0, reff=>0, deg=>0, element=>" ", zcwif=>0); }; close F; ## the ZCWIF isn't in the header, so I have to go read files.dat ## each time through. sigh.... my $filesdat = $paths{$id}->get('files.dat'); my $thisnnnn = basename($file); if (-r $filesdat) { open FILES, $filesdat; ## or die "could not open $filesdat for reading in nnnn_header\n"; while (<FILES>) { next unless (/^\s*$thisnnnn/); my @line = split(" ", $_); $paths{$id} -> make(zcwif=>$line[2]||0); last; }; }; close FILES; my $zcwif = $paths{$id}->get('zcwif'); $header =~ s/degeneracy/amp=$zcwif degen/; return $header; }; ## delete the currently selected feff calc and select/anchor the previous ## what if I want to delete entire calc from a path canvas sub delete_feff { my $this = $_[0] || $current; my $force = $_[1]; my $delete = $_[2] || 1; # 0=compactify folder # 1=delete folder # 2=keep folder, delete groups (restore previous fit) my $label = $paths{$this}->get('lab'); Echo('\"$label\" is not a FEFF calculation.'), return unless ($this =~ /feff\d+$/); unless ($force) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Are you sure you want to discard \"$label\" and all its paths?", -title => 'Artemis: Verifying...', -buttons => [qw/Discard Cancel/], -default_button => 'Discard', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not discarding \"$label\""), return unless ($response eq 'Discard'); }; ## remove the autoparams if they still exist my @names = (); my @indeces = (); foreach my $a (@{$paths{$this}{autoparams}}) { my $i = 0; foreach my $p (@gds) { if (lc($a) eq lc($p->{name})) { push(@names, $a); push(@indeces, $i); last; }; ++$i; }; }; if (@names) { my $response = ""; if ($force) { ## do not want to see this dialog when discarding entire project ## or data set $response = "Discard"; } else { my @vars = grep {defined($_) and ($_ !~ m{^\s*$})} @names; if (@vars) { my $addendum = join(", ", @vars); my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Do you want to discard the variables $addendum", -title => 'Artemis: Verifying...', -buttons => [qw/Discard Keep/], -default_button => 'Discard', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $response = $dialog->Show(); } else { $response = "Keep"; }; }; if ($response eq 'Discard') { my $offset = 0; # needed because the list gets # shorter each time foreach my $i (@indeces) { splice(@gds, $i-$offset, 1); ++$offset; }; $gds_selected{type} = "guess"; $gds_selected{name} = ""; $gds_selected{mathexp} = ""; $gds_selected{which} = 0; repopulate_gds2(); @names = grep {defined($_) and ($_ !~ m{^\s*$})} @names; Echo("Discarded variables " . join(", ", @names)) if @names; } else { Echo("Not discarding variables"); }; }; $this = ($this =~ /feff\d+$/) ? $this : $paths{$this}->get('parent'); if ($delete==0) { my $project_feff_folder = File::Spec->catfile($project_folder, $this); rmtree($project_feff_folder) if (-d $project_feff_folder); } elsif ($delete==1) { ## compact this directory, but don't delete it. it needs to stick ## around in case the use should want to revert the fitting model to ## a fit that used it. feff_compactify($this); }; my $new = $paths{$this}->data; my $message = $paths{$this}->descriptor(); $list->delete('offsprings',$this); $list->delete('entry',$this); foreach (keys %paths) { next unless (ref($paths{$_}) =~ /Ifeffit/); next unless ($paths{$_}->type eq 'path'); next unless ($paths{$_}->get('parent') eq $this); #$paths{$_}->dispose($paths{$_}->blank_path, $dmode); # unset this path $paths{$_}->drop; delete $paths{$_}; }; delete $paths{$this}; if ($this eq $current) { $current = $new; project_state(0); display_page($new); }; Echo("Discarded $message"); }; sub identify_feff { my $this = ($paths{$current}->type eq 'feff') ? $current : $paths{$current}->get('parent'); Echo("This Feff: $this This project: $project_folder"); }; sub rename_feff { Error("There are no feff calculations."), return unless $n_feff; my $this = $current; ($this = $paths{$current}->get('parent')) if ($paths{$current}->type eq 'path'); if ($paths{$current}->type =~ /(bkg|data|diff|fit|res)/) { my $data = $current; ($data = $paths{$current}->data) if ($paths{$current}->type =~ /(bkg|diff|fit|res)/); my $n = 0; while ($n <= $n_feff) { ($this = "feff$n"), last if (($paths{$data.".feff".$n}->get('lab')) and ($paths{$data.".feff".$n}->data eq $data)); ++$n; }; }; my $oldname = $paths{$this}->get('lab'); my $newname = $_[0]; unless ($_[0]) { $newname = $oldname; my $label = "New name for \"$oldname\": "; my $dialog = get_string($dmode, $label, \$newname, \@rename_buffer); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Not renaming ". $oldname), return if ($oldname eq $newname); $newname =~ s{[\"\']}{}g; my $exists = 0; foreach my $f (&all_feff) { $exists = 1, last if ($newname eq $paths{$f}->get('lab')); }; Error("There is already a Feff calculation named \"$newname\"!"), return if $exists; }; push @rename_buffer, $newname; project_state(0); $paths{$this} -> make(lab=>$newname); $list -> itemConfigure($this, 0, -text=>$newname); Echo("Renamed \"$oldname\" to \"$newname\"."); }; sub all_feff { return (sort (grep /^data\d+\.feff\d+$/, (keys %paths) )); }; sub run_feff { my $this = $_[0]; my $how_many = $_[1]; my $feff_folder = File::Spec->catfile($project_folder, $paths{$this}->get('id'), ""); my $feff_file = File::Spec->catfile($project_folder, $paths{$this}->get('id'), "feff.inp"); my $was = cwd(); Echo("Preparing to run FEFF ..."); ## save the feff.inp file #Echo("Saving feff.inp file"); #$widgets{feff_inptext} -> Save($feff_file); ## autosave &save_project(0,1); ## clean up the previous feff calculation opendir F, $feff_folder; my @nnnn = grep(/feff\d{4}\.dat/i, readdir F); closedir F; my $rerun_feff = 0; if (@nnnn) { Echo("Deleting old feffNNNN.dat files"); map {unlink File::Spec->catfile($feff_folder, $_)} @nnnn; $rerun_feff = 1; }; ## make the project feff folder the current working directory chdir $feff_folder; ## run feff (need to capture stdout and send to messages buffer) ## raise_palette('messages'); Running("Running feff (this could take a few minutes, please be patient) ... "); ##$top -> Busy(); #my $feff_messages = `feff6`; # $config{feff}{feff_executable}; ### run feff --- PLATFORM DEPENDENT CODE --- ### ------------------------------------------------ ### ---- *NIX -------------------------------------- ### ------------------------------------------------ $notes{messages} -> delete(qw(1.0 end)); raise_palette('messages'); $top->update; unless ($is_windows) { # avoid problems if feff->feff_executable isn't my $which = `which $config{feff}{feff_executable}`; chomp $which; unless (-x $which) { Echo("Uh oh! That Feff calculation did not run successfully."); $notes{messages}->insert('end', Ifeffit::ParseFeff -> error_4, 'warning'); $notes{messages}->insert('end', "\n\tCurrent, incorrect value of feff->feff_executable:\n\t\t$config{feff}{feff_executable}\n\n", 'warning'); $notes{messages}->see('1.0'); $update->raise; return; }; }; ## fork the feff process my $pid = open(WRITEME, "$config{feff}{feff_executable} |"); $notes{messages} -> grab; $| = 1; # unbuffer its output while (<WRITEME>) { # and display it in the message buffer $notes{messages} -> insert('end', $_); $notes{messages} -> yviewMoveto(1); $top -> update; }; close WRITEME; $notes{messages} -> grabRelease; ### ------------------------------------------------ ### ------------------------------------------------ ### ---- WINDOWS ---- ### ------------------------------------------------ ## the fork seems to work on Windows, bless those perl developer elves! ### ------------------------------------------------ ## make sure that the run log is there unless (-e File::Spec->catfile($project_folder, $paths{$this}->get('id'), "feff.run")) { open LOG, ">".File::Spec->catfile($project_folder, $paths{$this}->get('id'), "feff.run"); print LOG $notes{messages} -> get('1.0', 'end'); close LOG; }; ##$top -> Unbusy(); ## uh oh! problems running feff my $fefferr = File::Spec->catfile($project_folder, $paths{$this}->get('id'), "feff.err"); my $err = Ifeffit::ParseFeff -> recognize( $notes{messages}->get(qw(1.0 end)) ); if (($err eq 9) or ($err eq 11)) { # atoms close together OR heap exceeded $top -> Unbusy(); $notes{messages}->insert('end', "\n"); $notes{messages}->insert('end', Ifeffit::ParseFeff -> describe($err), 'warning'); $notes{messages}->see('end'); $update->raise; } elsif ($err) { ##&display_file('file', $fefferr); $top -> Unbusy(); Error("Uh oh! That Feff calculation did not run successfully."); $notes{messages}->insert('end', "\n"); $notes{messages}->insert('end', Ifeffit::ParseFeff -> describe($err), 'warning'); $notes{messages}->see('end'); $update->raise; return; } else { Echo("Running feff ... done!"); }; my @nnnnlist; opendir D, $feff_folder or die "cannot read directory $feff_folder\n"; @nnnnlist = sort grep /feff\d{4}\.dat/i, readdir D; closedir D; unless (@nnnnlist) { Error("There are no feffNNNN.dat files! Something has gone wrong with your Feff calculation!"); if ($config{feff}{feff_executable} =~ /feff7/i) { $notes{messages}->insert('end', "\n"); $notes{messages}->insert('end', Ifeffit::ParseFeff -> describe(12), 'warning'); $notes{messages}->see('end'); $update->raise; }; $top -> Unbusy(); return; }; $#nnnnlist = -1; ## snarf the list of paths to import my $response = $how_many; unless ($how_many) { my $text = "How many feff paths do you want to import right now?"; $text .= " (You seem to have run feff once before ... the best choice is probably \"No paths\")" if $rerun_feff; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $text, -title => 'Artemis: Question...', -buttons => ['No paths', 'Just the first', "The first $config{paths}{firstn}", 'All paths'], -default_button => ($rerun_feff) ? 'No paths' : 'All paths', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $response = $dialog->Show(); Echo("Importing " . lc($response)); }; my $is_busy = grep (/Busy/, $top->bindtags); $is_busy or $top -> Busy(); $paths{$this} -> make(path=>$feff_folder); ## do intrp my $intrp_ok = &do_intrp($this); if ($intrp_ok) { my $m = $paths{$this}->get('mode'); ($m += 4) unless ($m & 4); $paths{$this}->make(mode=>$m); }; ## set display and increment feff counter $file_menu -> menu -> entryconfigure($save_index+6, -state=>'normal'); $file_menu -> menu -> entryconfigure($save_index+4, -state=>($Tk::VERSION > 804) ? 'normal' : 'disabled'); # all paths &set_fit_button('fit'); display_page($this); project_state(0); $fefftabs->raise('Interpretation'); unless ($response eq 'No paths') { ## fetch list of feffNNNN.dat files opendir D, $feff_folder or die "cannot read directory $feff_folder\n"; @nnnnlist = sort grep /feff\d{4}\.dat/i, readdir D; closedir D; ($#nnnnlist = 0) if ($response eq 'Just the first'); ($#nnnnlist = $config{paths}{firstn}-1) if (($response =~ /^The first/) and ($#nnnnlist > $config{paths}{firstn}-1)); ## fetch all the paths to import my $i = 0; foreach my $f (sort {lc($a) cmp lc($b)} (@nnnnlist)) { (!$i) or ($i % 10) or Echo("Reading the ${i}th feffNNNN.dat file"); my $kid = fetch_nnnn($this, $feff_folder, $f); $list -> entryconfigure($kid, -style=>$list_styles{$paths{$kid}->pathstate("enabled")}, -text=>$paths{$kid}->get('lab')); ++$i; }; }; intrp_fill($this); if ($err eq 11) { Error("See the message buffer for a warning about that Feff calculation."); } else { Echo("All done running FEFF."); }; ## return the cwd and unbusy chdir $was; $is_busy or $top -> Unbusy(); }; ## cloning feff calculations: link and copy sub clone_feff { my $type = $_[0]; return unless (ref($paths{$current}) =~ /Ifeffit/); return if ($paths{$current}->type eq 'gsd'); my @calcs = grep { (ref($paths{$_}) =~ /Ifeffit/) and ($paths{$_}->type eq 'feff') } (&path_list); my $data = $paths{$current}->data; my $clone = $calcs[0]; ## select a feff calculation to clone my $db = $top -> DialogBox(-title => "Clone a Feff calculation", -buttons => [qw(OK Cancel)], -default_button => 'OK'); $db -> add('Label', -text => "Which Feff calculcation would you like", -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor},) -> pack(); $db -> add('Label', -text => "to $type and add to " . $paths{$data}->get('lab') . "?", -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor},) -> pack(); foreach my $c (@calcs) { $db -> add('Radiobutton', -text=>$paths{$c}->descriptor(), -value=>$c, -variable=>\$clone) -> pack(-anchor=>'w'); }; &posted_Dialog; my $answer = $db -> Show; Echo("Not cloning Feff calculation"), return if ($answer eq 'Cancel'); Echo("Cloning Feff calculation"); ## assign an id to the clones feff calc and make its object my $id = $data . '.feff' . $n_feff; my $project_feff_dir = ""; $paths{$id} = Ifeffit::Path -> new(id => $id, group => $id, type => 'feff', data => $data, lab => 'FEFF'.$n_feff, family => \%paths, linkto => ($type eq 'copy') ? 0 : $clone, atoms_atoms => []); ## clone the properties of the feff calc, including all the atoms_ properties foreach my $k (qw(intrp path include mode edge central lab feff.inp feff.run atoms.inp paths.dat misc.dat file.dat)) { $paths{$id} -> make($k => $paths{$clone}->get($k)); }; foreach my $a (keys %{$paths{$clone}}) { next unless ($a =~ /^atoms_/); $paths{$id} -> make($a => $paths{$clone}->get($a)); }; my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($id, $n_feff, 1, 0)) if $config{autoparams}{do_autoparams}; $paths{$id} -> make(autoparams=>[@autoparams]); ## a link uses the files from an existing feff calculation, a copy ## copies all files from the other feff calc if ($type eq 'copy') { $project_feff_dir = &initialize_feff($id); $paths{$id} -> make(path=>$project_feff_dir); opendir F, $paths{$clone}->get('path'); my @list = grep { -f File::Spec->catfile($paths{$clone}->get('path'),$_) } readdir F; closedir F; map { copy(File::Spec->catfile($paths{$clone}->get('path'),$_), $project_feff_dir) } @list; }; ## put the clone in the paths list $list -> add($id, -text=>$paths{$id}->{lab}, -style=>$list_styles{noplot}); $list -> setmode($id, 'close'); $list -> setmode($paths{$data}->get('id'), 'close') if ($list -> getmode($paths{$data}->get('id')) eq 'none'); ## clone each of the paths corresponding to this path foreach my $p (&path_list) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->get('parent') eq $clone); ## add the cloned path to the list and make its object my $kid = $list -> addchild($id); $paths{$kid} = Ifeffit::Path -> new(id => $kid, type => 'path', parent => $id, plotpath => 0, do_k => 1, data => $data, family => \%paths); foreach my $k (qw(3rd 4th amp_array deg delr dphase e0 edge ei element feff header include intrpline k_array lab label nleg phase_array reff s02 setpath sigma^2 zcwif)) { $paths{$kid} -> make($k => $paths{$p}->get($k)); }; $list -> entryconfigure($kid, -style=>$list_styles{$paths{$kid}->pathstate}, -text=>$paths{$kid}->get('lab')); }; ## display this newly linked feff calculation ++$n_feff; $file_menu -> menu -> entryconfigure($save_index+6, -state=>'normal'); $file_menu -> menu -> entryconfigure($save_index+4, -state=>($Tk::VERSION > 804) ? 'normal' : 'disabled'); # all paths display_page($id); project_state(0); }; sub hide_branch { my ($path, $action) = @_; ##print join(" ", $path, $action), $/; if ($action eq '<Activate>') { # mouse button release if ($list -> getmode($path) eq 'close') { ## deselect any paths that are in the branch being closed ## closing a feff branch if ($paths{$path}->type eq 'feff') { foreach my $p ($list->info('selection')) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->get('parent') eq $path); $list->selectionClear($p); }; ## closing a data branch } elsif ($paths{$path}->type eq 'data') { foreach my $p ($list->info('selection')) { my $pp = $p; ($pp = $1 . "_" . ("fit", "res", "bkg")[$2]) if $p =~ /(data\d)\.(\d)/; next unless (ref($paths{$pp}) =~ /Ifeffit/); if ($paths{$pp}->type eq 'path') { next unless ($paths{$pp}->data eq $path); $list->selectionClear($p); } elsif ($paths{$pp}->type =~ '(bkg|fit|res)') { next unless ($paths{$pp}->get('sameas') eq $path); $list->selectionClear($p); }; }; }; $list -> close($path); } elsif ($list -> getmode($path) eq 'open') { $list -> open($path); }; }; }; sub feff_compactify { my $feff = $_[0] || $paths{$current}->feff; Echo($paths{$feff}->descriptor . " is not a feff calculation or path"), return unless ($paths{$feff}->type =~ /(feff|path)/); Echo("Compacting " . $paths{$feff}->descriptor . " ..."); my $folder = File::Spec->catfile($project_folder, $feff); my @to_delete; opendir F, $folder; foreach my $file (readdir F) { next if ($file =~ /^\./); next if (lc($file) =~ /^(atoms\.inp|f(eff(\.(inp|run)|_run\.log)|iles\.dat)|misc\.dat|path(00\.dat|s\.dat))$/); next if &path_used($folder, $file); push @to_delete, $file; }; foreach my $td (@to_delete) { unlink File::Spec->catfile($folder, $td); }; my $n = $#to_delete+1; Echo("Compacting " . $paths{$feff}->descriptor . " ... (deleted $n files) done!"); }; ## END OF THE SECTION ON THE FEFF PAGE ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/data.pl��������������������������������������������������������������0000644�0001750�0001750�00000052321�11411216267�016767� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2010 Bruce Ravel ## ###=================================================================== ### dealing with data ###=================================================================== ## return the name of the data at the top of the paths list sub first_data { foreach my $d (&all_data) { return $d if ($paths{$d}->get('include')); }; return 'data0'; }; sub next_data { my $next = -1; foreach my $d (keys %paths) { next unless (ref($paths{$d}) =~ /Ifeffit/); next unless ($paths{$d}->type eq 'data'); my $this = $1 if ($d =~ /^data(\d+)$/); ($next = $this) if ($this > $next); }; return ($paths{'data'.$next}->{file}) ? $next+1 : $next; }; ## return a list of all data sets included in the fit sub all_data { my @list = (sort (grep {$paths{$_}->get('include')} (grep /^data(\d+)$/, (keys %paths) ))); my %hash = (); foreach my $d (@list) { (my $key = $d) =~ s{\Adata}{}; $hash{$key} = $d; }; @list = @hash{sort {$a <=> $b} keys(%hash)}; #print "all ", join(" ", @list), $/; return @list; }; ## return a list of every data in %paths regardless of whether it is ## included in the fit sub every_data { my @list = (sort (grep /^data(\d+)$/, (keys %paths) )); my %hash = (); foreach my $d (@list) { (my $key = $d) =~ s{\Adata}{}; $hash{$key} = $d; }; @list = @hash{sort {$a <=> $b} keys(%hash)}; #print "every ", join(" ", @list), $/; return @list; }; ## return a list of all feff calculations associated with the ## specified data set sub data_feff { my $this = shift; my @list = (); foreach my $p (&path_list) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless $paths{$p}->type; next unless ($paths{$p}->type eq 'feff'); next unless ($paths{$p}->data eq $this); push(@list, $p); }; return @list; }; ## return a list of all included paths associated with the specified ## data set sub data_paths { my $this = shift; my @list = (); foreach my $p (&path_list) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->data eq $this); next unless $paths{$p}->get('include'); push(@list, $p); }; return @list; }; sub rename_data { Error("There is no data."), return unless $n_data; my $this = $current; $this = $paths{$current}->data; ##($this = $paths{$current}->{data}) if (exists $paths{$current}->{data}); ##($this = &first_data) if ($current eq 'gsd'); my $oldname = $paths{$this}->get('lab'); my $newname = $oldname; my $label = "New name for data \"$oldname\": "; my $dialog = get_string($dmode, $label, \$newname, \@rename_buffer); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Not renaming ". $paths{$this}->get('lab')), return if ($oldname eq $newname); $newname =~ s{[\"\']}{}g; my $exists = 0; foreach my $d (&every_data) { $exists = 1, last if ($newname eq $paths{$d}->get('lab')); }; Error("There is already a data set named \"$newname\"!"), return if $exists; project_state(0); push @rename_buffer, $newname; $paths{$this} -> make(lab=>$newname); $list -> itemConfigure($this, 0, -text=>$newname); }; sub toggle_data { my $data = $_[0]; my $style = ($paths{$data}->get('include')) ? $list_styles{enabled} : $list_styles{disabled}; $list -> entryconfigure($data, -style => $style); foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless $paths{$p}->type; SWITCH: { ($paths{$p}->type =~ /(bkg|data|fit|res)/) and do { last SWITCH unless ($paths{$p}->get('sameas') eq $data); last SWITCH unless $list->infoExists($paths{$p}->get('id')); my $style = ($paths{$data}->get('include')) ? $list_styles{enabled} : $list_styles{disabled}; $list -> entryconfigure($paths{$p}->get('id'), -style => $style); last SWITCH; }; ($paths{$p}->type eq 'feff') and do { last SWITCH unless ($paths{$p}->data eq $data); my $style = ($paths{$data}->get('include')) ? $list_styles{noplot} : $list_styles{noplotdis}; $list -> entryconfigure($paths{$p}->get('id'), -style => $style); last SWITCH; }; ($paths{$p}->type eq 'path') and do { last SWITCH unless ($paths{$p}->data eq $data); my $style = $list_styles{$paths{$data}->pathstate("enabled")}; $style = $list_styles{$paths{$data}->pathstate("disabled")} if (not $paths{$data}->get('include')); $style = $list_styles{$paths{$data}->pathstate("disabled")} if ($paths{$data}->get('include') and not $paths{$p}->get('include')); $list -> entryconfigure($paths{$p}->get('id'), -style => $style); last SWITCH; }; }; }; if ($paths{$current}->type =~ /(bkg|data|diff|fit|res)/) { my @all = &every_data; $widgets{op_do_bkg} -> configure(-state=>($#all) ? 'disabled' : 'normal' ); ##$widgets{op_use_bkg} -> configure(-state=>($#all) ? 'disabled' : 'normal' ); }; project_state(0); }; sub make_difference_spectrum { my $this = $paths{$current}->data; unless (-e $paths{$this}->get('file')) { Error("You have not yet imported this data file."); return; }; unless ($list->info(exists=>$paths{$this}->get('id').'.0')) { Error("You have not yet done a fit. You cannot yet make a difference spectrum."); return; }; my @paths = grep {(ref($paths{$_}) =~ /Ifeffit/) and ($paths{$_}->type eq 'path')} $list->info('selection'); Error("You did not select any paths. The difference spectrum is computed from the set of highlighted paths."), return unless @paths; $top -> Busy; my $not_from_this = 0; foreach (@paths) { ++$not_from_this if ($paths{$_}->data ne $this); }; if ($not_from_this) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You have selected paths not associated with the current data set. Do you want to continue making the difference spectrum?", -title => 'Athena: Question...', -buttons => [qw/Yes No/], -default_button => 'No', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); if ($response eq 'No') { Echo("Difference spectrum aborted"); $top -> Unbusy; return; }; }; my $explanation = "Difference between " . $paths{$this}->descriptor() . " and these paths:\n"; my $string = "## Making difference spectrum from data "; $string .= $paths{$this}->descriptor() . $/; $paths{$this} -> make(diff_paths=>[], diff_list=>[], diff_mapping=>[]); foreach my $p (sort {(split(/\./,$a))[0] cmp (split(/\./,$b))[0] or (split(/\./,$a))[1] cmp (split(/\./,$b))[1] or (split(/\./,$a))[2] <=> (split(/\./,$b))[2] } @paths) { # make sure they are in order next unless ($paths{$p}->get('include')); # skip paths deselected for fit my $ind = $paths{$p}->index; my $data = $paths{$p}->data; my $pathto = $paths{$p}->get('path'); ## need to keep track of which paths went into this diff spectrum ## so they can be deselected for a fit to the diff spectrum push @{$paths{$data}->{diff_paths}}, $p; push @{$paths{$data}->{diff_list}}, $ind; $paths{$data}->{diff_mapping}->[$ind] = $p; $string .= $paths{$p} -> write_path($ind, $pathto, $config{paths}{extpp}, $stash_dir); $explanation .= ".\t" . $paths{$p}->descriptor() . $/; }; ## do an ff2chi on the selected paths my $group = $paths{$this}->get('group'); $string .= $paths{$this} -> write_ff2chi( &normalize_paths($paths{$this}->{diff_list}), $group."_sum" ); ## make the difference spectrum $string .= "set ${group}_diff.k = $group.k\n"; if ((lc($paths{$this}->get('do_bkg')) eq 'yes') or $paths{$this}->get('use_bkg')) { $string .= "set ${group}_diff.chi = $group.chi - ${group}_sum.chi - ${group}_bkg.chi\n"; } else { $string .= "set ${group}_diff.chi = $group.chi - ${group}_sum.chi\n"; }; ## get the filename to save this diff spectrum to my $types = [['chi Files', '*.chi'], ['All Files', '*'],]; my $path = File::Spec->catfile($project_folder, "chi_data", ""); my $fname = basename($paths{$this}->get('file')); my @list = split(/\./, $fname); $fname = $list[0] . "_diff." . $list[1]; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$fname, -title => "Artemis: Save difference spectrum"); $top -> Unbusy, return unless $file; ## fetch the titles for this data my $titles = $widgets{op_titles}->get(qw(1.0 end)); my $n = 1; foreach my $e (split(/\n/, $explanation)) { $string .= "\$artemis_title$n = \"$e\"\n"; ++$n; }; foreach my $t (split(/\n/,$titles)) { next if ($t =~ /^\s*$/); $string .= "\$artemis_title$n = \"$t\"\n"; ++$n; }; $string .= "\$artemis_title$n = \"artemis: " . $paths{$this}->get('lab') . " as background subtracted chi(k)\"\n"; ## write and erase the difference data $string .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, ${group}_diff.k, ${group}_diff.chi)"); $string .= "\n"; $string .= "erase \@group ${group}_diff\n"; $paths{$this} -> dispose($string, $dmode); ## offer to reload the bkg sub data my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Would you like to replace the current data set with the difference spectrum?", -title => 'Athena: Replace data?', -buttons => [qw/Yes No/], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; if ($dialog->Show() eq 'Yes') { $paths{$this}->make(do_bkg=>'no'); &read_data($paths{$current}->data, $file, 1); ## need to uninclude the paths that went into the diff spectrum foreach my $p (@paths) { &select_paths('toggle', $p, 1) }; }; $top -> Unbusy; Echo("Saved difference spectrum to $file"); }; sub delete_data { my $data = $paths{$current}->data; my $label = $paths{$data}->get('lab'); Error("You cannot discard the first data set. Try changing the data via the \"Open data file\" in the Data menu."), return if ($data eq 'data0'); my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Are you sure you want to discard \"$label\" and all it's paths?", -title => 'Artemis: Verifying...', -buttons => [qw/Discard Cancel/], -default_button => 'Discard', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not discarding \"$label\""), return unless ($response eq 'Discard'); Echo("Discarding \"$label\" and all its paths ... "); ## discard titles for this data group $paths{$data}->delete_titles; my $first = &first_data; ($first = 'data0') if ($first eq $data); $paths{$first}->make(include=>1), &toggle_data($first) unless $paths{$first}->included; display_page($first); $list -> delete('offsprings', $data); $list -> delete('entry', $data); my (@delete_em, @rmtree); foreach my $k (keys %paths) { #print $k, $/; #next unless exists($paths{$k}); next unless (ref($paths{$k}) =~ /Ifeffit/); next unless $paths{$k}->type; ## push(@delete_em, $k) if ($k eq $data); ## push(@rmtree, $k) if (($paths{$k}->type eq 'feff') and ($k =~ /^$data/)); push(@delete_em, $k) if ($paths{$k}->data eq $data); ## if (exists $paths{$k}->{data}) { ## push(@delete_em, $k) if ($paths{$k}->data eq $data); ## }; ## if (exists $paths{$k}->{sameas}) { ## push(@delete_em, $k) if ($paths{$k}->{sameas} eq $data); ## }; }; map { delete $paths{$_} } @delete_em; map { rmtree(File::Spec->catfile($project_folder, $_)) } @rmtree; ## deactivate these two checkbuttons if we now have only one active ## data set my $n = 0; map {++$n} (&all_data); if ($n == 1) { $widgets{op_include} -> configure(-state=>'disabled'); $widgets{op_plot} -> configure(-state=>'disabled'); }; ## is at least one data set included in the fit? my $ok = 0; foreach my $d (&all_data) { $ok++ if $paths{$d}->get('include'); }; ## if not, turn on data0 unless ($ok) { $paths{data0}->make(include=>1); toggle_data('data0'); #foreach my $p (keys %paths) { # next unless ($paths{$p}->get('parent') eq 'data0'); # next unless ($paths{$p}->type eq 'feff'); # $paths{$p}->make(include=>1); #}; }; Echo("Discarding \"$label\" and all its paths ... done!"); }; sub nidp { Error("You have not opened a data file yet."), return unless $paths{&first_data}->get('file'); my ($nidp, $ndat) = (0, 0); foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'data'); next unless ($paths{$k}->{include}); my $deltak = $paths{$k}->get('kmax') - $paths{$k}->get('kmin'); my $deltar = $paths{$k}->get('rmax') - $paths{$k}->get('rmin'); $nidp += int( 2 * $deltak * $deltar / PI ); ++$ndat; }; ($nidp = 0) if ($nidp < 0); my $nvar = 0; foreach (@gds) { ++$nvar if ($_->type eq 'guess'); }; my $message = "$nidp independent points data points (Nyquist): ($ndat data set"; $message .= ($ndat > 1) ? "s)" : ")"; $message .= " ($nvar variable"; $message .= ($nvar > 1) ? "s)" : ")"; $props{'Information content'} = $message; Echo($message); }; sub fetch_epsilon_k { Error("You have not opened a data file yet."), return unless $paths{&first_data}->get('file'); my $this = $paths{$current}->data; my $lab = $paths{$this}->descriptor; my @noise = $paths{$this}->chi_noise; Echo(sprintf("The noise in k for \"$lab\" is %.7f and in R is %.7f", @noise)); }; ## this currently only works on the most recent fit -- need to ## generalize to all fits... sub running_r_factor { Error("You have not opened a data file yet."), return unless $paths{&first_data}->get('file'); my $space = $_[0]; ## presumably, the current is a fit and not the head of the branch my $this = $paths{$current}->data; my (@x, @y, $max_y); ## before doing this, shift anchor from head of fit branch to latest my $data = $paths{$current}->data; my $which = (($paths{$current}->type eq 'fit') and $paths{$current}->get('parent')) ? $current : $paths{$data.".0"}->get('thisfit'); display_page($which); $top -> update; ## plot the data and fit for this data set my $group = $paths{$this}->get('group'); $list -> selectionSet($this); &plot($space, 0); ## compute the running r-factor in the appropriate space my ($datasum, $diffsum, $ndata) = (0, 0, 0); if (lc($space) eq 'k') { my $kw = $plot_features{kweight}; my @k = Ifeffit::get_array($group.".k"); my @chi = Ifeffit::get_array($group.".chi"); unless ($paths{$current}->get('imported')) { ## read this fit into its group if it has not already been imported my $command = "read_data(file=\"" . $paths{$current}->get('fitfile') . "\",\n" . " type=chi, group=". $paths{$current}->get('group') . ")\n"; $paths{$current}->dispose($command, $dmode); $paths{$current}->make(imported=>1); }; my @fit = Ifeffit::get_array($paths{$current}->get('group').".chi"); foreach (0 .. $#k) { if ($k[$_] < $paths{$this}->get('kmin')) { push @x, 0; push @y, 0; next; }; last if ($k[$_] > $paths{$this}->get('kmax')); ##$datasum += $chi[$_]**2; $diffsum += ($chi[$_]*$k[$_]**$kw - $fit[$_]*$k[$_]**$kw)**2; push @x, $k[$_]; push @y, $diffsum; ##++$ndata; }; $paths{$this} -> dispose("___x = ceil($group.chi*$group.k^$kw)", 1); $max_y = Ifeffit::get_scalar("___x"); } elsif (lc($space) eq 'r') { my @r = Ifeffit::get_array($group.".r"); my @chi = Ifeffit::get_array($group.".chir_re"); my @chi2 = Ifeffit::get_array($group.".chir_im"); unless ($paths{$current}->get('imported')) { ## read this fit into its group if it has not already been imported my $command = "read_data(file=\"" . $paths{$current}->get('fitfile') . "\",\n" . " type=chi, group=". $paths{$current}->get('group') . ")\n"; $paths{$current}->dispose($command, $dmode); $paths{$current}->make(imported=>1); }; $paths{$current}->dispose($paths{$current}->write_fft(0,$config{data}{rmax_out}), $dmode); my @fit = Ifeffit::get_array($paths{$current}->get('group').".chir_re"); my @fit2 = Ifeffit::get_array($paths{$current}->get('group').".chir_im"); my $rmin = $paths{$this}->get('rmin'); ($rmin = 0) if (lc($paths{$this}->get('do_bkg')) eq 'yes'); foreach (0 .. $#r) { if ($r[$_] < $rmin) { push @x, 0; push @y, 0; next; }; last if ($r[$_] > $paths{$this}->get('rmax')); ##$datasum += $chi[$_]**2 + $chi2[$_]**2; $diffsum += ($chi[$_]-$fit[$_])**2 + ($chi2[$_]-$fit2[$_])**2; push @x, $r[$_]; push @y, $diffsum; ##++$ndata; }; $paths{$this} -> dispose("set ___x = ceil($group.chir_mag)", 1); $max_y = Ifeffit::get_scalar("___x"); } elsif (lc($space) eq 'q') { my @q = Ifeffit::get_array($group.".q"); my @chi = Ifeffit::get_array($group.".chiq_re"); my @chi2 = Ifeffit::get_array($group.".chiq_im"); unless ($paths{$current}->get('imported')) { ## read this fit into its group if it has not already been imported my $command = "read_data(file=\"" . $paths{$current}->get('fitfile') . "\",\n" . " type=chi, group=". $paths{$current}->get('group') . ")\n"; $paths{$current}->dispose($command, $dmode); $paths{$current}->make(imported=>1); }; $paths{$current}->dispose($paths{$current}->write_fft(0,$config{data}{rmax_out}), $dmode); $paths{$current}->dispose($paths{$current}->write_bft, $dmode); my @fit = Ifeffit::get_array($paths{$current}->get('group').".chiq_re"); my @fit2 = Ifeffit::get_array($paths{$current}->get('group').".chiq_im"); foreach (0 .. $#q) { if ($q[$_] < $paths{$this}->get('kmin')) { push @q, 0; push @y, 0; next; }; last if ($q[$_] > $paths{$this}->get('kmax')); ##$datasum += $chi[$_]**2 + $chi2[$_]**2; $diffsum += ($chi[$_]-$fit[$_])**2 + ($chi2[$_]-$fit2[$_])**2; push @x, $q[$_]; push @y, $diffsum; ##++$ndata; }; $paths{$this} -> dispose("___x = ceil($group.chiq_mag)", 1); $max_y = Ifeffit::get_scalar("___x"); }; ## normalize the running r-factor to the data my $scale = $max_y / $y[$#y]; foreach my $i (0 .. $#y) { $y[$i] *= $scale; }; ## load the arrays into ifeffit Ifeffit::put_array('r___unning.x', \@x); Ifeffit::put_array('r___unning.y', \@y); my $color = ($plot_features{win}) ? 'c3' : 'c2'; ## plot the running r-factor over the data+fit my $message = "r___unning.x, r___unning.y, key=\"running R-factor\", "; $message .= "color=$config{plot}{$color}, style=lines, "; $message .= "title=\"Running R-factor, " . $paths{$this}->get('lab') . ", and fit\")"; $message = wrap("plot(", " ", $message); $paths{$this}->dispose($message, $dmode); }; sub verify_data_parameters { my $message = ""; foreach my $d (&all_data) { $message .= $paths{$d}->get('lab') . ": kmin is greater than kmax\n" if ($paths{$d}->get('kmin') > $paths{$d}->get('kmax')); $message .= $paths{$d}->get('lab') . ": kmax is zero\n" if ($paths{$d}->get('kmax') < EPSILON); $message .= $paths{$d}->get('lab') . ": rmin is greater than rmax\n" if ($paths{$d}->get('rmin') > $paths{$d}->get('rmax')); $message .= $paths{$d}->get('lab') . ": rmax is zero\n" if ($paths{$d}->get('rmax') < EPSILON); }; return $message; }; sub verify_reffs { my $message = ""; foreach my $d (&all_data) { my $this_rmax = $paths{$d}->get('rmax'); my $this_ok = 1; foreach my $p (&path_list) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->get('data') eq $d); next unless ($paths{$p}->get('include')); if ( $paths{$p}->get('reff') > $this_rmax*$config{warnings}{reff_margin} ) { $message .= "\t" . $paths{$p}->descriptor . "\n"; $this_ok = 0; }; }; unless ($this_ok) { $message = "Artemis found one or more paths that are far outside the fitting range:\n" . $message; $message .= "Check the R-range of data set \"" . $paths{$d}->descriptor . "\"\n\n"; }; }; return $message; }; sub verify_rmin_rbkg { my $message = ""; foreach my $d (&all_data) { my $this_rmin = $paths{$d}->get('rmin'); my $this_rbkg = $paths{$d}->get('bkg_rbkg'); next unless $this_rbkg; if ($this_rmin < $this_rbkg) { $message .= "\nThe value of rmin for \"" . $paths{$d}->descriptor . "\" is smaller than the value of\n"; $message .= "Rbkg used during background removal in Athena.\n"; $message .= " rmin = $this_rmin Rbkg = $this_rbkg\n"; }; }; if ($message) { $message .= "\nLetting rmin be smaller than Rbkg is dangerous in that it masks important\n"; $message .= "correlations between the data and the background.\n\n"; }; return $message; }; ## END OF THE DATA SUBSECTION ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/CHANGES.old.1��������������������������������������������������������0000644�0001750�0001750�00000040250�10306155736�017433� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change log for Artemis | | http://leonardo.phys.washington.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | ravel@phys.washington.edu | +--------------------------------------------------------------+ Begin change log for version numbers starting at 0.7. See CHANGES.3 for the 0.6 releases. See CHANGES.2 for the 0.5 releases. See CHANGES.1 for earlier versions whose version numbers were the same as release dates. April ?? 2005 0.7.014 * fixed the macro for moving input chi(k) from a non-uniform grid onto the canonical k grid January 12 2005 0.7.013 * Fixed the maximum columns limit * Added a message to ParseFeff for exceeding the limit of the number of atoms in feff.inp * fixed a problem parsing numbers from set and def lines in ArtemisLog November 5 2004 -- January 3 2005 0.7.012 * fixed filtering by amplitude * sort set variables by use to avoid ambiguous definition in ifeffit * fixed problem in saving selected paths when the anchor is on a fit, res, or bkg * fixed a bug importing no paths from an existing, imported feff calc * fixed a bug adding paths from the intrp page or from the menus August 3 2004 -- October 6 2004 0.7.010 * fixed a bug in ATP.pm in code for finding atp files * C-a selects all in the palettes. * anchor the projectbar text to the east side to better accommodate very long filenames * fixed a bug in writing out fit column files * added an rmax_out variable to the data section * fixed a problem where importing multiple data sets with the same file name will overwrite one another in the project space * now reading CIF files, poorly tested July 26 2004 -- August 2 2004 0.7.009 * THIS VERSION NOT RELEASED AS SUCH -- TRANSFER TO SUBVERSION * upgraded Archive::Zip to 1.12 * fixed a bug fitting MDS in q-space -- the data and fit of the not-plotted data sets were not brought up to date in q space which was a problem in computing data-set specific R-factors * better error checking for the selection of the atoms core * fixes to small issues in ATP.pm and Atoms.pm June 26 2004 -- July 26 2004 0.7.008 * autosave file management (saved after reading data, importing a feff, running fit, running atoms, running feff. removed after saving project or shutting down normally). * fixed a bug discarding data sets * clear title lines from ifeffit memory when discarding project * always offer the 'import no paths' option for a feff run/calculation * fixed a few situation where data files are openned but may not be closed * handle no specified core atom in the atoms page with a echo area message * take care to only enable "save as..." and running R-factor menu entries if the appropriate data exists. that is, do not enable "Save fit as ..." if no fit or sum has been done, and so on. * hide fit/res/bkg entries and flag them as not yet existing when changing data sets * when copying feff.inp and related files into the project space, only copy files with these extensions: inp bin dat run log * fixed a problem setting the header lines on the path page that had to do with setting the intrpline attribute before filling the intrp box * added a useful error message for the situation of the potentials list in feff.inp having entries that did not make it into the atoms list * summarize data parameters in single group output file headers * add window column to single group chi(k) and chi(R) output files * changed some behavior on the GDS page. editing the math expression is much more automatic (clicking away defined the mathexp). replaced the "Define" button with an "Undo edit" button. * fixed a bug for the odd situation of reading a project file for which a path is defined but the feffNNNN.dat file does not exist in the project * updated several CPAN modules * some language changes * disabled trap file generation and changed language in trap message June 16 2004 -- June 21 2004 0.7.007 (for EDCA 2004) * fixed some bugs reading home made feff.inp files, also correctly deal with feff.inp files with absorber not at (000) * get rid of general->workspace config variable for now * gracefully handle the strange situation of a path whose feffNNNN.date file exists but which is not in the intrp list * fixed a bug deleting paths from the list, also changed echo message from "Deleted" to "Discarded" * fixed a problem with overwritten files when reading two multicolumn data files which have the same column headers (for example k/chi/stddev from Athena from before I put in the identifier title line) * added the first time user's splashscreen * added a title line to output column data identifying it as from Artemis with version number * fixed a bug in adding paths one-by-one and fixed the display of the path after adding * fixed a problem comparing paths to files on Windows due to confusion between forward and backward slashes * fixed a problem on windows when switching between projects without explicitly closing the current one June 2 2004 0.7.006 * fixed a typo in the echo area message regarding suspicious parameter values * restricted the number of calls to &initialize_project in an attempt to solve some problems switching project files May 21 2004 -- May 28 2004 0.7.005 * fixed a bug generating log entries for background parameters * the feff calculation counter was not being incremented when reading in a feff.inp file but not an entire feff calculation * attempt to deal with non-numeric portions of the Ifeffit version number in Ifeffit::Tools::vstr * fixed cwd at startup * option to discard autoparams when discarding a feff calc * swapped mouse-2 and mouse-3 in the data and paths list * only offer to clean up stale project folders at beginning of instance * fixed a bug opening a project with cloned paths * deal well with the situation of a data set with no associated (included) paths * closing a branch in the DPL deselects any selected items in that branch. opening does *not* restore them. * enable/disable menu items related to output data files on the basis of whether a fit has been run using the current data set (i.e. it is possible to run a fit, then add a data set. in that case you want to be able to write the fit for the first but not the second data set) * use path descriptor for filename in "File->Save all paths..." and "Paths->Save path as..." * made an echo area error message for the situation where no directory is specified for "File->Save all paths..." * Tk::HList::selectionGet always returns an array in ptk804 and will return in scalar context in ptk800, so added some logic to deal with this discrepancy in all the places it is uded in the gds2 system * clean old trap files to accommodate trapping multiple files * changed default for "Prepared by" property * creeate the list entries for fit, resid, and bkg when the data entry is created. hide them until a fit is run then show them. do this rather than creating then when the fit is run and inserting them into the list, which causes trouble under ptk804. April 12 2004 -- May 20 2004 0.7.004 * massive overhaul of the GDS page, new functionality, new key bindings * more work on the histogram tool, prefs for histo tool * since the paths list can be quite long, it can take a while to display the data view due to the phase correction menu. so slapped a $top->Busy around the data view display * fixed a bug in the set_degeneracy function * use HList in logviewer for a bit more functionality * store appropriate line in intrp page with the path object associated with that line * right click menu item on paths page to insert eins() or debye() into the sigma^2 slot and define the parameters if necessary * added the ZCWIF to the path header * save location of scrollbar on intrp page * fixed a bug importing the first N paths of a feff calc when feff made fewer than N paths * clean up feff folders in project space when discarding data. also verify when discarding a feff calc. * put a limit of 95 characters on a message in the echo area. the full message gets written to the echo buffer * fixed problem with setting general.workspace variable. the problem was in correctly using the actual Ifeffit installation folder as the default value * remove quotation marks and match unmatched open parens in each title line * simplified handling of titles for the data sets, also made the display_properties subroutine only run on button press events and not on button release events. * fixed a bug reading radial distance of a site in intrp, also check for feff.inp, FEFF.INP, Feff.Inp, or Feff.inp before doing intrp * added an ability to clone a feff calculation by linking (i.e. sharing a feff folder) or by copying (i.e. making a duplicate feff folder) * control-s saves project when journal has focus * warning in case of variables that do not effect the fit is now written with an eye catching tag, also fixed the regex that catches this message in the ifeffit buffer * Ifeffit::Path::make now verifies that path parameters are never undef * limit phase correction menu to first five paths from each data set * added tracking of whether parameters need to be updated in ifeffit. whenever a parameter is defined or altered in any way, the parameters are flagged for updating in ifeffit. keeping track of this makes plotting and such move along much faster when a very largenumber of parameters are defined * removed the Show menu (actually, just didn't pack it) * slapped a $top->Busy around opening, saving, and closing a project * tracked down an obscure but serious bug related to the $0 variable on windows in closing a project * moved journal to its own file in the descriptions folder. this will be convenient for someone looking inside the zip file * added some more information to the string returned by the project_header method * store pathparam evaluations in the path objects so they can be echoed when the pathparam label is clicked after a fit. * fixed prompt for excluding paths based on zcwif * added new views of the log file, a menu for selecting between them, and a configuration variable for setting the default * removed the feff path parameter from the paths page * added some color and more information to the path header * fixed a number of bugs and UI issues involved in importing a feff.inp and running feff April 9 2004 -- April 10 2004 0.7.003 * fixed broken "Just the first" option in path import. * fixed a bug importing multiple data sets from the MRU menu * fixed a bug involving the generation of the list of paths when setting the opparams page * fixed a bug cleaning up stale project folders March 11 2004 -- April 8 2004 0.7.002 * initialize file attribute of a type=data Ifeffit::Path object. that way (-e $paths{whatever}->{file}) will fail properly rather than spewing a warning about an unitialized variable * put in some checks on the data parameters * fixed a bug in checking paths to feff when deciding if a newly added path belongs to an old feff calculation * added an artemisrcw file for use on windows that uses the windows options from the config file * fixed some problems with making plots when data has not yet been imported * delete old feffNNNN.dat files from the feff folder when rerunning a feff calc. also add some logic to the path number selection dialog for that situation * make sure the "prepared by" property is never initialized with ENV variables that are not initialized. * Fixed a bug in how a blank feff.inp gets made. also made a dialog for "Feff->New feff input template" to select between importing and making a blank. * include paths for fitting or discard paths by amplitude * dialog to clean up stray project folders from past crashes * intrp method in Paths.pm can now deal reasonably with a home-brewed paths.dat file that doesn't have the beta column * take care to preserve the order of paths in the path list (previously, the order had been determined asciibetically) * write a log file for a summation February 25 2004 -- March 8 2004 0.7.001 * project not properly initialized when converting an oldstyle project to a zip style * various bug fixes: C-r wasn't working to import a feff calc, exclude/include paths in current feff calc, made invert paths work for all calcs or this calc * in verify_number_of_paths, only count the paths included in the fit * remove GDS highlights when closing a project or rearranging the order of the parameters * put in some logic to avoid the problem recoloring the echo area under the Tk804 beta releases * save log viewer reports in log_files directory of project space by default * fixed a minor problem in the files Artemis writes after extracting data from a multicolumn data file * fixed a bug in grab_all_best_fits where def math expressions were overwritten by their evaluations * made a project data cascade and made a bulk data transfer function * put focus on Plot in R button when changing views. it is dangerous to leave focus on an out-of-view widget * on atoms page: check that at least one lattice constant was specified and fixed a bug in setting the core checkbuttons to either the corresponding tag or element * increased the number of spaces on the GDS page and made this number configurable * use "erase @path N" for more predictable results when deleting a project * use erase @paths at the beginning of every fit to be sure to clean up any extraneous paths lying around in ifeffit's memory * fixed a bug in run_atoms that lead to an annoying but probably not fatal error message when an angle was left blank * trapping $SIG{__DIE__} and $SIG{__WARN__} in a way that leaves the user with a file that can be submitted as part of a bug report and that writes a useful message to the echo area while still writing the traceback to stderr January 7 2004 -- February 20 2004 0.7.000 * zip-style projects * convert old-style projects to zip format * feff page split into atoms, feff.inp, and intrp tabs * atoms tab as a full atoms interface * improved mru list, now includes and identifies data, project, feff, and atoms files * can read a multicolumn file and select the column to use as chi(k), recognize data file and multicolumn data file tags in files written by Athena * can now do a sum of paths before reading in the data and/or on the set of selected (i.e. highlighted in orange) paths * use new features of 1.2.5, such as kmax_suggest, new path listing, erase(@paths), and feff.run/feff.err * change echo area to a garish color for messages during long operations, such as running a fit or running feff * removed use bkg button in favor of explicitly saving the background subtracted data as project data and the replacing the data with it * difference spectrum is now done by saving the diff spectrum to the data folder in the project space and offering to replace the current data with the diff * use unguess command * fixed a particularly dumb bug whereby it was impossible to change the name of a feffNNNN.dat file in certain situations * fixed a bug returning to data view from prefs view when no data has been entered yet * changed how exluding/deleting after current works so that it plays well with cloned paths * moved atp files to horae space (both system and personal) * added a comment property to serve as a subtitle * completely removed feffit.inp import * removed Artemis Project Assistent, less appropriate now that Atoms is incorporated into Artemis * removed the purge_stash config variable, now always do so upon exit. removed the query_data_file config variable. ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/main_window.pl�������������������������������������������������������0000644�0001750�0001750�00000166141�11411216267�020377� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2010 Bruce Ravel ## ## THE MAIN WINDOW ###=================================================================== ### set up widgets in main windows ###=================================================================== sub make_opparams { my $parent = $_[0]; my @pluck_button = (-foreground => $config{colors}{highlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -background => $config{colors}{background}, -activebackground => $config{colors}{activebackground}); my @start = ("-foreground", $config{colors}{activehighlightcolor}, "-font", $config{fonts}{med}); my $pluck_bitmap = '#define pluck_width 9 #define pluck_height 9 static unsigned char pluck_bits[] = { 0x81, 0x01, 0xc3, 0x00, 0x66, 0x00, 0x3c, 0x00, 0x38, 0x00, 0x78, 0x00, 0xcc, 0x00, 0x86, 0x01, 0x03, 0x01}; '; my $pluck_X = $top -> Bitmap('pluck', -data=>$pluck_bitmap, -foreground=>$config{colors}{activehighlightcolor}); my @pluck=(-image=>$pluck_X); my $c = $parent -> Frame(-relief=>'flat', #@window_size, -borderwidth=>0, -highlightcolor=>$config{colors}{background}) -> pack(-fill=>'both', -expand=>1); ## titles my $lfr = $c -> LabFrame(-label => 'Titles', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop', -width => 14) -> pack(-side=>'top', -padx=>4, -fill=>'x'); &labframe_help($lfr); push @op_text, $lfr; $widgets{op_titles} = $lfr -> Scrolled('Text', -height=>5, -font=>$config{fonts}{fixed}, -scrollbars=>'se', -width=>50, -wrap=>'none') -> pack(-fill=>'x', -padx=>4, -pady=>4); &disable_mouse3($widgets{op_titles}->Subwidget("text")); BindMouseWheel($widgets{op_titles}); $widgets{op_titles}->Subwidget("xscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{op_titles}->Subwidget("yscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); ## data and background files my $fr = $c -> Frame() -> pack(-side=>'top', -fill=>'x', -padx=>12, -pady=>0); my $t = $fr -> Label(-text=>"Data file", @start, -font=>$config{fonts}{bold},) -> pack(-side=>'left'); &click_help($t); push @op_text, $t; $widgets{op_file} = $fr -> Entry(-relief=>'groove', -width=>43, -borderwidth=>2, -foreground=>$config{colors}{foreground}, -background => $config{colors}{background2}, ($Tk::VERSION > 804) ? (-disabledforeground=>$config{colors}{foreground}) : (), ) -> pack(-side=>'right', -fill=>'x', -expand=>1, -padx=>4, -pady=>2); $widgets{op_file} -> configure(-state=>'disabled'); $temp{data_showing} = "chi"; $fr = $c -> Frame(); #$fr -> pack(-side=>'top', -padx=>6, -pady=>0,); $widgets{show_chi} = $fr -> Radiobutton(-text => 'Show chi(k)', -value => 'chi', -variable => \$temp{data_showing}, -state => 'disabled', -command => sub{ $widgets{mu_frame} -> packForget; $widgets{chi_frame} -> pack(-side=>'top', -padx=>6, -pady=>0,); }) -> pack(-side=>'left', -padx=>6); $widgets{show_mu} = $fr -> Radiobutton(-text => 'Show mu(E)', -value => 'mu', -variable => \$temp{data_showing}, -state => 'disabled', -command => sub{ $widgets{chi_frame} -> packForget; $widgets{mu_frame} -> pack(-side=>'top', -padx=>6, -pady=>0,); }) -> pack(-side=>'left', -padx=>6); $widgets{mu_frame} = $c -> Frame(); $widgets{chi_frame} = $c -> Frame() -> pack(-side=>'top', -padx=>6, -pady=>0,); $fr = $widgets{chi_frame} -> Frame() -> pack(-side=>'top'); my $left = $fr -> LabFrame(-label => 'Data controls', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop', -width => 14) -> pack(-side=>'left', -padx=>4, -fill=>'x', -anchor=>'n'); &labframe_help($left); push @op_text, $left; $widgets{controls_frame} = $left; $widgets{op_include} = $left -> Checkbutton(-text=>'Include in the fit', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_include}, -onvalue=>1, -offvalue=>0, -command=> sub{my $this = $paths{$current}->data; $paths{$this}->make(include=>$temp{op_include}); &toggle_data($this); project_state(0); }, ) -> pack(-side=>'top', -anchor=>'w'); $widgets{op_plot} = $left -> Checkbutton(-text=>'Plot after the fit', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_plot}, -onvalue=>1, -offvalue=>0, -command=> sub{my $this = $paths{$current}->data; $paths{$this}->make(plot=>$temp{op_plot}); project_state(0); #my @all = &all_data; #if ($#all == 1) { # foreach my $d (@all) { # next if ($d eq $this); # $paths{$d}->make(plot=>abs($temp{op_plot}-1)); # }; #} else { # foreach my $d (@all) { # next if ($d eq $this); # $paths{$d}->make(plot=>0); # }; #}; }, ) -> pack(-side=>'top', -anchor=>'w'); $widgets{op_do_bkg} = $left -> Checkbutton(-text=>'Fit background', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_do_bkg}, -onvalue=>"yes", -offvalue=>'no', -command=> sub{my $this = $paths{$current}->data; $paths{$this}->make(do_bkg=>$temp{op_do_bkg}); project_state(0); }, ) -> pack(-side=>'top', -anchor=>'w'); ## k parameters $fr = $fr -> LabFrame(-label => 'Fourier and fit parameters', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop', -width => 14) -> pack(-side=>'right', -padx=>4, -fill=>'x', -anchor=>'n'); &labframe_help($fr); push @op_text, $fr; $t = $fr -> Label(@start, -text=>'k-range') -> grid(-column=>0, -row=>0, -sticky=>'w', -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_kmin} = $fr -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'kmin']) -> grid(-column=>1, -row=>0, -sticky=>'w'); $grab{op_kmin} = $fr -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'op_kmin']) -> grid(-column=>2, -row=>0, -sticky=>'w'); $t = $fr -> Label(@start, -text=>' to ') -> grid(-column=>3, -row=>0, -sticky=>'w', -padx=>2); push @op_text, $t; $widgets{op_kmax} = $fr -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'kmax']) -> grid(-column=>4, -row=>0, -sticky=>'w'); $grab{op_kmax} = $fr -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'op_kmax']) -> grid(-column=>5, -row=>0, -sticky=>'w'); ## R parameters $t = $fr -> Label(@start, -text=>'R-range') -> grid(-column=>0, -row=>1, -sticky=>'w', -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_rmin} = $fr -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'rmin']) -> grid(-column=>1, -row=>1, -sticky=>'w'); $grab{op_rmin} = $fr -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'op_rmin']) -> grid(-column=>2, -row=>1, -sticky=>'w'); $t = $fr -> Label(@start, -text=>' to ') -> grid(-column=>3, -row=>1, -sticky=>'w', -padx=>2); push @op_text, $t; $widgets{op_rmax} = $fr -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'rmax']) -> grid(-column=>4, -row=>1, -sticky=>'w'); $grab{op_rmax} = $fr -> Button(@pluck_button, @pluck, -command=>[\&pluck, 'op_rmax']) -> grid(-column=>5, -row=>1, -sticky=>'w'); $t = $fr -> Label(@start, -text=>'dk') -> grid(-column=>0, -row=>2, -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_dk} = $fr -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'dk']) -> grid(-column=>1, -row=>2, -sticky=>'w'); $t = $fr -> Label(@start, -text=>'dr') -> grid(-column=>3, -row=>2, -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_dr} = $fr -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'dr']) -> grid(-column=>4, -row=>2, -sticky=>'w'); $t = $fr -> Label(@start, -text=>'k window') -> grid(-column=>0, -row=>3, -sticky=>'e', -columnspan=>2, -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_kwindow} = $fr -> Optionmenu(-textvariable => \$temp{op_kwindow}, -borderwidth=>1) -> grid(-column=>2, -row=>3, -sticky=>'w', -columnspan=>4, -pady=>2); foreach my $i ($paths{data0}->Windows) { my $l = ucfirst($i); ($i eq "kaiser-bessel") and ($l = "Kaiser-Bessel"); $widgets{op_kwindow} -> command(-label => $l, -command=> sub { my $this = $paths{$current}->data; $paths{$this}->make(kwindow=>$i); &toggle_do('r'); $temp{op_kwindow} = ucfirst($l); ($temp{op_kwindow} eq "kaiser-bessel") and ($temp{op_kwindow} = "Kaiser-Bessel"); project_state(0); }); }; $t = $fr -> Label(@start, -text=>'R window') -> grid(-column=>0, -row=>4, -sticky=>'e', -columnspan=>2, -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_rwindow} = $fr -> Optionmenu(-textvariable => \$temp{op_rwindow}, -borderwidth=>1,) -> grid(-column=>2, -row=>4, -sticky=>'w', -columnspan=>4); foreach my $i ($paths{data0}->Windows) { #($setup->Windows) { my $l = ucfirst($i); ($i eq "kaiser-bessel") and ($l = "Kaiser-Bessel"); $widgets{op_rwindow} -> command(-label => $l, -command=> sub{ my $this = $paths{$current}->data; $paths{$this}->make(rwindow=>$i); &toggle_do('q'); $temp{op_rwindow} = ucfirst($l); ($temp{op_rwindow} eq "kaiser-bessel") and ($temp{op_rwindow} = "Kaiser-Bessel"); project_state(0); }) }; ## k-weighting $fr = $widgets{chi_frame} -> Frame() -> pack(-side=>'bottom', -padx=>12, -pady=>4); ## fitting space and other fit params $left = $fr -> LabFrame(-label => 'Other parameters', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop', -width => 14) -> pack(-side=>'left', -padx=>4, -fill=>'x', -anchor=>'n'); &labframe_help($left); push @op_text, $left; my $inner = $left -> Frame() -> pack(-side=>'top', -fill=>'x', -padx=>2, -pady=>2); $t = $inner -> Label(@start, -text=>'Fitting space ',) -> pack(-side=>'left', -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_fitspace} = $inner -> Optionmenu(-textvariable => \$temp{op_fitspace}, -borderwidth=>1,) -> pack(-side=>'left'); foreach my $i (qw(k R q)) { $widgets{op_fitspace} -> command(-label => $i, -command=>sub{my $curr; ($current =~ /(\d+)$/) and ($curr = $1); foreach my $d (&every_data) { $paths{$d}->make(fit_space=>$i); }; project_state(0); $temp{op_fitspace} = $i; }) }; $t = $inner -> Label(-text=>' ',) -> pack(-side=>'left'); $t = $inner -> Label(-text=>'Epsilon ', @start,) -> pack(-side=>'left', -padx=>0); &click_help($t); push @op_text, $t; $widgets{op_epsilon_k} = $inner -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'epsilon_k']) -> pack(-side=>'left'); $inner = $left -> Frame() -> pack(-side=>'top', -fill=>'x', -padx=>2, -pady=>2); $t = $inner -> Label(@start, -text=>'Minimum reported correlation ') -> pack(-side=>'left', -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_cormin} = $inner -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'cormin']) -> pack(-side=>'left'); ## phase corrections and epsilon_k $t = $left -> Label(@start, -text=>'Path to use for phase corrections ',) -> pack(-side=>'top', -anchor=>'w', -padx=>2); &click_help($t); push @op_text, $t; $widgets{op_pcpath} = $left -> Optionmenu(-textvariable => \$temp{op_pcpath_label}, -borderwidth=>1,) -> pack(-side=>'top', -anchor=>'e', -padx=>5); $widgets{help_op} = $left -> Button(-text => "Document: Fitting parameters", @button2_list, -command=>sub{pod_display("artemis_opparams.pod")}, ) -> pack(-side=>'bottom', -padx=>2, -fill=>'x', -pady=>2); my $right = $fr -> LabFrame(-label => 'Fit k-weights', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop', -width => 14) -> pack(-side=>'right', -padx=>4, -fill=>'x', -anchor=>'n'); &labframe_help($right); push @op_text, $right; $widgets{op_k1} = $right -> Checkbutton(-text=>'kw=1', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_k1}, -onvalue=>1, -offvalue=>0, -command=> sub{ $paths{$current}->make(k1=>$temp{op_k1}); project_state(0); } ) -> pack(-side=>'top', -anchor=>'w'); $widgets{op_k2} = $right -> Checkbutton(-text=>'kw=2', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_k2}, -onvalue=>1, -offvalue=>0, -command=> sub{ $paths{$current}->make(k2=>$temp{op_k2}); project_state(0); } ) -> pack(-side=>'top', -anchor=>'w'); $widgets{op_k3} = $right -> Checkbutton(-text=>'kw=3', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_k3}, -onvalue=>1, -offvalue=>0, -command=> sub{ $paths{$current}->make(k3=>$temp{op_k3}); project_state(0); } ) -> pack(-side=>'top', -anchor=>'w'); $widgets{op_karb_use} = $right -> Checkbutton(-text=>'other k weight', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{op_karb_use}, -onvalue=>1, -offvalue=>0, -command=> sub{ $widgets{op_karb} -> configure(-state=>$temp{op_karb_use} ? 'normal' : 'disabled'); $paths{$current}->make(karb_use=>$temp{op_karb_use}); project_state(0); } ) -> pack(-side=>'top', -anchor=>'w'); $widgets{op_karb} = $right -> Entry(-width=>6, -validate=>'key', -validatecommand=>[\&set_opparam, 'karb']) -> pack(-side=>'right', -anchor=>'se'); ## fill in the mu(E) tab $fr = $widgets{mu_frame} -> LabFrame(-label => 'Background Removal Parameters', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop',) -> pack(-fill=>'x', -anchor=>'n', -pady=>2); $fr -> Label(@start, -text=>'E0') -> grid(-row=>0, -column=>0, -sticky=>'e'); $widgets{bkg_e0} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_e0']) -> grid(-row=>0, -column=>1, -sticky=>'w'); $fr -> Label(@start, -text=>'E shift') -> grid(-row=>0, -column=>3, -sticky=>'e'); $widgets{bkg_eshift} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_eshift']) -> grid(-row=>0, -column=>4, -sticky=>'w'); $fr -> Label(@start, -text=>'Rbkg') -> grid(-row=>1, -column=>0, -sticky=>'e'); $widgets{bkg_rbkg} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_rbkg']) -> grid(-row=>1, -column=>1, -sticky=>'w'); $fr -> Label(@start, -text=>'kw') -> grid(-row=>2, -column=>0, -sticky=>'e'); $widgets{bkg_kw} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_kw']) -> grid(-row=>2, -column=>1, -sticky=>'w'); $fr -> Label(@start, -text=>'step') -> grid(-row=>2, -column=>3, -sticky=>'e'); $widgets{bkg_step} = $fr -> NumEntry(-width=>6, -orient=>'horizontal', -increment=>0.1) -> grid(-row=>2, -column=>4, -sticky=>'w'); $widgets{bkg_fixstep} = $fr -> Checkbutton(-text=>'fix step', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{bkg_fixstep}, -onvalue=>1, -offvalue=>0, -command=> sub{ $paths{$current}->make(bkg_fixstep=>$temp{bkg_fixstep}); project_state(0); }, ) -> grid(-row=>2, -column=>5, -sticky=>'w'); $widgets{bkg_flatten} = $fr -> Checkbutton(-text=>'flatten', -foreground=>$config{colors}{foreground}, -activeforeground=>$config{colors}{foreground}, -selectcolor=>$config{colors}{check}, -font=>$config{fonts}{med}, -variable=>\$temp{bkg_flatten}, -onvalue=>1, -offvalue=>0, -command=> sub{ $paths{$current}->make(bkg_flatten=>$temp{bkg_flatten}); project_state(0); }, ) -> grid(-row=>1, -column=>5, -sticky=>'w'); $fr -> Label(@start, -text=>'Pre-edge') -> grid(-row=>3, -column=>0, -sticky=>'e'); $widgets{bkg_pre1} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_pre1']) -> grid(-row=>3, -column=>1, -sticky=>'w'); $grab{bkg_pre1} = $fr -> Button(@pluck_button, @pluck, #-command=>[\&pluck, 'op_rmax'] ) -> grid(-row=>3, -column=>2, -sticky=>'w'); $fr -> Label(@start, -text=>' to ') -> grid(-row=>3, -column=>3, -sticky=>'e'); $widgets{bkg_pre2} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_pre2']) -> grid(-row=>3, -column=>4, -sticky=>'w'); $grab{bkg_pre2} = $fr -> Button(@pluck_button, @pluck, #-command=>[\&pluck, 'op_rmax'] ) -> grid(-row=>3, -column=>5, -sticky=>'w'); $fr -> Label(@start, -text=>'Normalization') -> grid(-row=>4, -column=>0, -sticky=>'e'); $widgets{bkg_nor1} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_nor1']) -> grid(-row=>4, -column=>1, -sticky=>'w'); $grab{bkg_nor1} = $fr -> Button(@pluck_button, @pluck, #-command=>[\&pluck, 'op_rmax'] ) -> grid(-row=>4, -column=>2, -sticky=>'w'); $fr -> Label(@start, -text=>' to ') -> grid(-row=>4, -column=>3, -sticky=>'e'); $widgets{bkg_nor2} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_nor2']) -> grid(-row=>4, -column=>4, -sticky=>'w'); $grab{bkg_nor2} = $fr -> Button(@pluck_button, @pluck, #-command=>[\&pluck, 'op_rmax'] ) -> grid(-row=>4, -column=>5, -sticky=>'w'); $fr -> Label(@start, -text=>'Spline') -> grid(-row=>5, -column=>0, -sticky=>'e'); $widgets{bkg_spl1} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_spl1']) -> grid(-row=>5, -column=>1, -sticky=>'w'); $grab{bkg_spl1} = $fr -> Button(@pluck_button, @pluck, #-command=>[\&pluck, 'op_rmax'] ) -> grid(-row=>5, -column=>2, -sticky=>'w'); $fr -> Label(@start, -text=>' to ') -> grid(-row=>5, -column=>3, -sticky=>'e'); $widgets{bkg_spl2} = $fr -> Entry(-width=>9, -validate=>'key', -validatecommand=>[\&set_opparam, 'bkg_spl2']) -> grid(-row=>5, -column=>4, -sticky=>'w'); $grab{bkg_spl2} = $fr -> Button(@pluck_button, @pluck, #-command=>[\&pluck, 'op_rmax'] ) -> grid(-row=>5, -column=>5, -sticky=>'w'); $fr -> Label(@start, -text=>'High end clamp') -> grid(-row=>6, -column=>0, -sticky=>'e'); $widgets{bkg_clamp2} = $fr -> Optionmenu(-options => ['None', 'Slight', 'Weak', 'Medium', 'Strong', 'Rigid'], -command => sub{ $paths{$current}->make(bkg_clamp2=>$temp{bkg_clamp2}, do_xmu=>1); project_state(0); }, -textvariable => \$temp{bkg_clamp2}, ) -> grid(-row=>6, -column=>1, -columnspan=>2, -sticky=>'w'); # $fr = $widgets{mu_frame} -> LabFrame(-label=>'mu(E) plot controls', # -font=>$config{fonts}{med}, # -foreground=>$config{colors}{activehighlightcolor}, # -labelside=>'acrosstop',) $fr = $widgets{mu_frame} -> Frame(-borderwidth => 2, -relief => 'groove') -> pack(-anchor=>'n', -pady=>0); $fr -> Checkbutton(-text=>'mu(E) data') -> grid(-column=>0, -row=>0, -sticky=>'w'); $fr -> Checkbutton(-text=>'background') -> grid(-column=>1, -row=>0, -sticky=>'w'); $fr -> Checkbutton(-text=>'pre edge line') -> grid(-column=>0, -row=>1, -sticky=>'w'); $fr -> Checkbutton(-text=>'post edge line') -> grid(-column=>1, -row=>1, -sticky=>'w'); $fr -> Checkbutton(-text=>'normalized') -> grid(-column=>0, -row=>2, -sticky=>'w'); $fr -> Checkbutton(-text=>'derivative') -> grid(-column=>1, -row=>2, -sticky=>'w'); $fr -> Button(-text=>'Plot in energy', -width=>20, @button_list) -> grid(-column=>2, -row=>0, -sticky=>'ew'); $fr -> Button(-text=>'Save chi(k)', -width=>20, @button_list) -> grid(-column=>2, -row=>2, -sticky=>'ew'); return $c; }; sub pluck { my $widg = $_[0]; my $parent = $_[1] || $top; Echo("You have not made a plot yet."), return 0 unless ($last_plot); if (($last_plot eq 'r') and ($widg =~ /^op_k/)) { Echo("You cannot pluck an k value from the last plot, which was an R plot."); return 0; } elsif (($last_plot eq 'k') and ($widg =~ /^op_r/)) { Echo("You cannot pluck an R value from the last plot, which was an k plot."); return 0; } elsif (($last_plot eq 'q') and ($widg =~ /^op_r/)) { Echo("You cannot pluck an R value from the last plot, which was an q plot."); return 0; }; Echo("Select a value for $widg from the plot..."); my ($cursor_x, $cursor_y) = (0,0); $grab{$widg} -> grab(); $top -> Busy(); my $data = &first_data; $paths{$data}->dispose("cursor(crosshair=true)\n", 1); ($cursor_x, $cursor_y) = (Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y")); $top -> Unbusy; $grab{$widg} -> grabRelease(); my $value = sprintf("%.3f", $cursor_x); my $which = substr($widg, 3); set_opparam($which, $value, 1); #Echo("Plucked the value of $value for " . (split(/_/, $widg))[1] ); $widgets{$widg} -> configure(-validate=>'none'); $widgets{$widg} -> delete(qw/0 end/); $widgets{$widg} -> insert(0, $value); $widgets{$widg} -> configure(-validate=>'key'); return 1; }; ## lab frame labels... sub click_help { my $t = shift; my $text = $t->cget('-text'); $text =~ s/\s+$//; ## don't post mouse-3 menu for some parameters my $skip = ($text =~ /^(Data|Epsilon|Path)/); my @bold = (-foreground => $config{colors}{mbutton}, -background => $config{colors}{activebackground}, -cursor => $mouse_over_cursor, -font => ($text =~ /Data file/) ? $config{fonts}{bold} : $config{fonts}{med}); my @normal = (-foreground => $config{colors}{activehighlightcolor}, -background => $config{colors}{background}, -font => ($text =~ /Data file/) ? $config{fonts}{bold} : $config{fonts}{med}); my @nodata = (-foreground => $config{colors}{activehighlightcolor}, -background => $config{colors}{background}, -font => ($text =~ /Data file/) ? $config{fonts}{bold} : $config{fonts}{med}); $t -> bind("<Any-Enter>", sub {shift->configure(@bold)}); $t -> bind("<Any-Leave>", sub {my $tt=shift; if ($n_data) { $tt->configure(@normal); } else { $tt->configure(@nodata); } }); my $str = $click_help{$text} || "$text ???"; $t -> bind('<ButtonPress-1>' => sub{Echo("$str")}); $t -> bind("<ButtonPress-3>", sub{ return unless $n_data; my @every = &every_data; my $menu=$top->Menu(-tearoff=>0, -menuitems=>[(($text =~ /^(Minimum)/) ? () : (["command"=>"Set all data sets to this value of \`$text\'", -command => [\&constrain_param, $text, 'all'], -state=>($#every)?'normal':'disabled'], "-", ["command"=>"Grab \`$text\' from previous data set", -command => [\&constrain_param, $text, 'prev'], -state=>($#every)?'normal':'disabled' ], ["command"=>"Grab \`$text\' from next data set", -command => [\&constrain_param, $text, 'next'], -state=>($#every)?'normal':'disabled' ], "-",)), [ command => "Restore default value for \`$text\'", -command => [\&restore_default, $text]], ]); $menu ->Popup(-popover=>'cursor', -popanchor=>'w'); }) unless $skip; }; sub labframe_help { my $lf = $_[0]; my $t = $lf->Subwidget("label"); my $text = $t->cget('-text'); $text =~ s/\s+$//; my $skip = ($text !~ /^(Fit|Fourier|Space)/); my @bold = (-foreground => $config{colors}{mbutton}, -cursor => $mouse_over_cursor, ); my @normal = (-foreground => $config{colors}{activehighlightcolor},); my @nodata = (-foreground => $config{colors}{activehighlightcolor},); $t -> bind("<Any-Enter>", sub {shift->configure(@bold)}); $t -> bind("<Any-Leave>", sub {my $tt=shift; if (($n_data) or ($text =~ /^Space/)) { $tt->configure(@normal); } else { $tt->configure(@nodata); }}); my $str = $click_help{$text} || "$text ???"; $t -> bind('<ButtonPress-1>' => sub{Echo("$str")}); $t -> bind("<ButtonPress-3>", sub{ return unless $n_data; my @every = &every_data; my $menu=$top->Menu(-tearoff=>0, -menuitems=>[["command"=>"Set all data sets to this value of \`$text\'", -command => [\&constrain_param, $text, 'all'], -state=>($#every)?'normal':'disabled'], "-", ["command"=>"Grab \`$text\' from previous data set", -command => [\&constrain_param, $text, 'prev'], -state=>($#every)?'normal':'disabled' ], ["command"=>"Grab \`$text\' from next data set", -command => [\&constrain_param, $text, 'next'], -state=>($#every)?'normal':'disabled' ], "-", [ command => "Restore default value for \`$text\'", -command => [\&restore_default, $text]], ]); $menu ->Popup(-popover=>'cursor', -popanchor=>'w'); }) unless $skip; }; sub constrain_param { my ($which, $how) = @_; $which = lc($which); my $this = $paths{$current}->data; my @vars = (); WHICH: { @vars = (qw(kmin kmax)), last WHICH if ($which eq 'k-range'); @vars = (qw(rmin rmax)), last WHICH if ($which eq 'r-range'); @vars = (qw(dk)), last WHICH if ($which eq 'dk'); @vars = (qw(dr)), last WHICH if ($which eq 'dr'); @vars = (qw(kwindow)), last WHICH if ($which eq 'k window'); @vars = (qw(rwindow)), last WHICH if ($which eq 'r window'); @vars = (qw(pcpath)), last WHICH if ($which =~ /^Path/); @vars = (qw(epsilon_k)), last WHICH if ($which eq 'epsilon'); @vars = (qw(k1 k2 k3 karb karb_use)), last WHICH if ($which =~ /^fit/); @vars = (qw(kmin kmax dk rmin rmax dr kwindow rwindow)), last WHICH if ($which =~ /^fourier/); }; HOW: { ($how eq 'all') and do { foreach my $d (&every_data) { foreach my $v (@vars) { next if ($d eq $this); $paths{$d} -> make($v=>$paths{$this}->get($v)); }; }; &display_properties; project_state(0); Echo("Set \`$which\' for all data sets"); last HOW; }; ($how eq 'next') and do { my $found = 0; my $next = ""; foreach my $d (sort(&all_data)) { ($next = $d), last if $found; ($found = 1) if ($d eq $this); }; Error("This is the last data set"), last HOW unless $next; foreach my $v (@vars) { $paths{$this} -> make($v=>$paths{$next}->get($v)); }; &display_properties; project_state(0); Echo("Grabbed \`$which\' from the next data set"); last HOW; }; ($how eq 'prev') and do { my $found = 0; my $prev = ""; foreach my $d (sort(&all_data)) { last if ($d eq $this); $prev = $d; }; Error("This is the first data set"), last HOW unless $prev; foreach my $v (@vars) { $paths{$this} -> make($v=>$paths{$prev}->get($v)); }; &display_properties; project_state(0); Echo("Grabbed \`$which\' from the previous data set"); last HOW; }; }; }; sub restore_default { my $which = $_[0]; $which = lc($which); my $this = $paths{$current}->data; my @vars = (); WHICH: { @vars = (qw(kmin kmax)), last WHICH if ($which eq 'k-range'); @vars = (qw(rmin rmax)), last WHICH if ($which eq 'r-range'); @vars = (qw(dk)), last WHICH if ($which eq 'dk'); @vars = (qw(dr)), last WHICH if ($which eq 'dr'); @vars = (qw(kwindow)), last WHICH if ($which eq 'k window'); @vars = (qw(rwindow)), last WHICH if ($which eq 'r window'); @vars = (qw(fit_space)), last WHICH if ($which eq 'fitting space'); @vars = (qw(cormin)), last WHICH if ($which =~ /^minimum/); #@vars = (qw(pcpath)), last WHICH if ($which =~ /^Path/); @vars = (qw(k1 k2 k3 karb karb_use)), last WHICH if ($which =~ /^fit/); @vars = (qw(kmin kmax dk rmin rmax dr kwindow rwindow)), last WHICH if ($which =~ /^fourier/); @vars = (qw(kmin kmax rmin rmax dk dr kwindow rwindow k1 k2 k3 karb karb_use)), last WHICH if ($which eq 'all'); }; foreach my $v (@vars) { if ($v =~ /^k(1|2|3|arb(|_use))/) { $temp{'op_'.$v} = ($v eq "k".$config{data}{kweight}) ? 1 : 0; $paths{$this} -> make($v=>($v eq 'k1') ? 1 : 0); $widgets{op_karb} -> delete(0,'end') if $v eq 'karb_use'; } else { $paths{$this} -> make($v=>$config{data}{$v}); } }; $paths{$this} -> fix_values; &display_properties; project_state(0); ($which eq 'all') ? Echo("Restored all parameters to their defaults") : Echo("Restored \`$which\' to it's default"); }; sub set_spline { my $how = $_[0]; HOW: { ($how eq 'allon') and do { foreach my $d (&all_data) { $paths{$d} -> make(do_bkg => 'yes'); }; &display_properties; last HOW; }; ($how eq 'alloff') and do { foreach my $d (&all_data) { $paths{$d} -> make(do_bkg => 'no'); }; &display_properties; last HOW; }; }; }; sub toggle_do { my $sp = "do_" . $_[0]; my $this = $paths{$current}->data; foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($k =~ /$this/); $paths{$k} -> make($sp=>1); }; }; sub set_plotoptions { my $container = $_[0]; my %parts = (m=>'Magnitude', r=>'Real part', i=>'Imaginary part', p=>'Phase'); my $frm = $container -> Frame(-borderwidth=>2, -relief=>'groove') -> pack(-fill=>'x', -anchor=>'w', -pady=>4); $plot_features{r_pl} ||= 'm'; $plot_features{r_pl_label} = $parts{$plot_features{r_pl}}; $frm -> Label(-text => 'Plot in R: ', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e'); ## $widgets{plot_r} = $frm -> Optionmenu(-textvariable => \$plot_features{r_pl_label}, ## -width=>12, ## -borderwidth=>1,) ## -> grid(-row=>0, -column=>1, -sticky=>'w'); my $r = 0; my @list = ($config{plot}{plot_phase}) ? (qw(m r i p)) : (qw(m r i)); foreach my $p (@list) { $frm -> Radiobutton(-value => $p, -font => $config{fonts}{med}, -text => $parts{$p}, -selectcolor=>$config{colors}{check}, -variable => \$plot_features{r_pl}, -command => sub{$plot_features{r_pl} = $p; &plot('r', 0) } ) -> grid(-row=>$r++, -column=>1, -sticky=>'w'); ## $widgets{plot_r} -> command(-label => $parts{$p}, ## -command=>sub{$plot_features{r_pl} = $p; ## $plot_features{r_pl_label} = $parts{$p}; ## &plot('r', 0) } ## ); }; $plot_features{q_pl} ||= 'r'; $plot_features{q_pl_label} = $parts{$plot_features{q_pl}}; $frm -> Label(-text => 'Plot in q: ', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}) -> grid(-row=>$r, -column=>0, -sticky=>'e'); foreach my $p (@list) { $frm -> Radiobutton(-value => $p, -font => $config{fonts}{med}, -text => $parts{$p}, -selectcolor=>$config{colors}{check}, -variable => \$plot_features{q_pl}, -command => sub{$plot_features{q_pl} = $p; &plot('q', 0) } ) -> grid(-row=>$r++, -column=>1, -sticky=>'w'); }; $plot_features{win} ||= 0; $widgets{plot_win} = $container -> Checkbutton(-text => 'Window', -font => $config{fonts}{med}, -onvalue => 'w', -offvalue => "", -selectcolor => $config{colors}{check}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -variable => \$plot_features{win}, -command => sub{&plot($last_plot, 0)} ) -> pack(); $widgets{plot_bkg} = $container -> Checkbutton(-text => 'Background', -font => $config{fonts}{med}, -onvalue => 'b', -offvalue => "", -selectcolor => $config{colors}{check}, -activeforeground => $config{colors}{activehighlightcolor}, -foreground => $config{colors}{activehighlightcolor}, -variable => \$plot_features{bkg}, -command => sub{&plot($last_plot, 0)} ) -> pack(); $widgets{plot_res} = $container -> Checkbutton(-text => 'Residual', -font => $config{fonts}{med}, -onvalue => 'z', -offvalue => "", -selectcolor => $config{colors}{check}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -variable => \$plot_features{res}, -command => sub{&plot($last_plot, 0)} ) -> pack(); $frm = $container -> Frame(-borderwidth=>2, -relief=>'flat') -> pack(-side=>'top', -anchor=>'s'); $plot_features{kmin} ||= 0; $plot_features{rmin} ||= 0; $plot_features{qmin} ||= 0; $plot_features{kmax} ||= 15; $plot_features{rmax} ||= 6; $plot_features{qmax} ||= 15; my $row = 0; foreach my $s (qw(k R q)) { $frm -> Label(-text => $s.'min:', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}) -> grid(-row=>$row, -column=>0); $widgets{'plot_'.lc($s).'min'} = $frm -> Entry(-width=>5, -textvariable=>\$plot_features{lc($s).'min'}, -state=>'normal') -> grid(-row=>$row, -column=>1); $frm -> Label(-text => $s.'max:', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}) -> grid(-row=>$row, -column=>2); $widgets{'plot_'.lc($s).'max'} = $frm -> Entry(-width=>5, -textvariable=>\$plot_features{lc($s).'max'}, -state=>'normal') -> grid(-row=>$row++, -column=>3); }; }; sub show_extra_plot { $widgets{plot_extra_button} -> packForget; $widgets{plot_extra_frame} -> pack(-fill => 'both', -side => 'top', -expand=>1); }; sub remove_extra_plot { $widgets{plot_extra_frame} -> packForget; $widgets{plot_extra_button} -> pack(-fill => 'x', -side => 'bottom', -padx=>2, -pady=>4); }; sub setup_indicators { my @pluck_button = (-foreground => $config{colors}{highlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -background => $config{colors}{background}, -activebackground => $config{colors}{activebackground}); my $pluck_bitmap = '#define pluck_width 9 #define pluck_height 9 static unsigned char pluck_bits[] = { 0x81, 0x01, 0xc3, 0x00, 0x66, 0x00, 0x3c, 0x00, 0x38, 0x00, 0x78, 0x00, 0xcc, 0x00, 0x86, 0x01, 0x03, 0x01}; '; my $pluck_X = $top -> Bitmap('pluck', -data=>$pluck_bitmap, -foreground=>$config{colors}{activehighlightcolor}); my @pluck=(-image=>$pluck_X); my $frame = $widgets{plot_Ind} -> Frame() -> pack(-anchor=>'n', -fill=>'both'); $frame -> Label(-text=>"Plot indicators", -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); $extra[5] = 0; $frame -> Checkbutton(-text=>'Display indicators', -selectcolor=>$config{colors}{check}, -variable=>\$extra[5]) -> pack(-expand=>1, -fill=>'x', -side=>'top', -anchor=>'n'); ## my $t = $frame -> Scrolled('Pane', ## -scrollbars => 'oe', ## -width => 1, ## -height => 1, ## -borderwidth => 0, ## -relief => 'flat') my $t = $frame -> Frame() -> pack(-expand=>1, -fill=>'both', -side=>'top', -padx=>3, -pady=>3, -anchor=>'n'); ## $t -> Subwidget("yscrollbar") ## -> configure(-background=>$config{colors}{background}, ## ($is_windows) ? () : (-width=>9)); #BindMouseWheel($t); #&disable_mouse3($t->Subwidget('rotext')); foreach my $r (7 .. $config{plot}{nindicators}+6) { $extra[$r] = ["", " ", " "]; my $rr = $r-6; $t -> Label(-text=>$rr.":", -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>$r, -column=>0, -ipadx=>3); $t -> Label(-textvariable=>\$extra[$r][1], -width=>3) -> grid(-row=>$r, -column=>1); my $this = $t -> Entry(-width => 10, -textvariable => \$extra[$r][2], -validate => 'key', -validatecommand => [\&set_opparam, "extra"], ) -> grid(-row=>$r, -column=>2); $extra[$r][0] = $t -> Button(@pluck_button, @pluck, -command=>sub{&indicator_pluck($r)}) -> grid(-row=>$r, -column=>3); }; }; sub indicator_pluck { my $which = $_[0]; Error("You have not made a plot yet."), return 0 unless ($last_plot); Echo("Select a point from the plot..."); my ($cursor_x, $cursor_y) = (0,0); $extra[$which][0] -> grab(); $paths{data0}->dispose("cursor(crosshair=true)\n", $dmode); ($cursor_x, $cursor_y) = (Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y")); $paths{data0}->dispose("\n", $dmode); $extra[$which][0] -> grabRelease(); $extra[$which][1] = ($last_plot =~ /[kq]/) ? $last_plot : uc($last_plot); $extra[$which][2] = sprintf("%.3f", $cursor_x); Echo("Made an indicator at $extra[$which][2] in $extra[$which][1]"); #$Data::Dumper::Indent = 2; #print Data::Dumper->Dump([\@extra], [qw(extra)]); #$Data::Dumper::Indent = 0; }; sub setup_stack { my $frame = $widgets{plot_Sta} -> Frame(-borderwidth=>2, -relief=>'ridge') -> pack(-anchor=>'n', -fill=>'x', -side=>'top'); $frame -> Label(-text=>"Stack plots", -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -columnspan=>2, -sticky=>'ew'); $frame -> Radiobutton(-text => 'Never', -font => $config{fonts}{med}, -selectcolor=>$config{colors}{check}, #-width => 12, -variable => \$extra[0], -value => 0) -> grid(-row=>1, -column=>0, -columnspan=>2, -sticky=>'w'); $frame -> Radiobutton(-text => 'Only chi(k)', -font => $config{fonts}{med}, -selectcolor=>$config{colors}{check}, #-width => 12, -variable => \$extra[0], -value => 1) -> grid(-row=>2, -column=>0, -columnspan=>2, -sticky=>'w'); $frame -> Radiobutton(-text => 'Always', -font => $config{fonts}{med}, -selectcolor=>$config{colors}{check}, #-width => 12, -variable => \$extra[0], -value => 2) -> grid(-row=>3, -column=>0, -columnspan=>2, -sticky=>'w'); $frame -> Label(-text => 'Starting value:', -font => $config{fonts}{med},) -> grid(-row=>4, -column=>0, -sticky=>'e'); $frame -> Entry(-width => 8, -textvariable => \$extra[1], -validate => 'key', -validatecommand => [\&set_opparam, 'extra']) -> grid(-row=>4, -column=>1, -sticky=>'w'); $frame -> Label(-text => 'Increment:', -font => $config{fonts}{med},) -> grid(-row=>5, -column=>0, -sticky=>'e'); $frame -> Entry(-width => 8, -textvariable => \$extra[2], -validate => 'key', -validatecommand => [\&set_opparam, 'extra']) -> grid(-row=>5, -column=>1, -sticky=>'w'); ## invert $frame = $widgets{plot_Sta} -> Frame(-borderwidth=>2, -relief=>'ridge') -> pack(-anchor=>'n', -fill=>'x', -side=>'top'); $frame -> Label(-text=>"Invert paths", -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0); $frame -> Radiobutton(-text => 'Never', -font => $config{fonts}{med}, -selectcolor=>$config{colors}{check}, #-width => 12, -variable => \$extra[4], -value => 0) -> grid(-row => 1, -column=>0, -sticky=>'w'); $frame -> Radiobutton(-text => 'Only |chi(R)|', -font => $config{fonts}{med}, -selectcolor=>$config{colors}{check}, #-width => 12, -variable => \$extra[4], -value => 1) -> grid(-row => 2, -column=>0, -sticky=>'w'); $frame -> Radiobutton(-text => '|chi(R)| and |chi(q)|', -font => $config{fonts}{med}, -selectcolor=>$config{colors}{check}, #-width => 12, -variable => \$extra[4], -value => 2) -> grid(-row=>3, -column=>0, -sticky=>'w'); ## MDS offset $frame = $widgets{plot_Sta} -> Frame(-borderwidth=>2, -relief=>'ridge') -> pack(-anchor=>'n', -fill=>'x', -side=>'top'); $frame -> Label(-text=>"Stack data sets", -font=>$config{fonts}{bold}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -columnspan=>2, ); $frame -> Label(-text => 'Offset:', -font => $config{fonts}{med},) -> grid(-row=>1, -column=>0, -sticky=>'e'); $frame -> Entry(-width => 8, -textvariable => \$extra[3], -validate => 'key', -validatecommand => [\&set_opparam, 'extra']) -> grid(-row=>1, -column=>1, -sticky=>'w'); }; sub display_page { $list->anchorSet($_[0]); $list->selectionClear; $list->selectionSet($_[0]); $list->see($_[0]); &display_properties; }; sub display_properties { if ($_[1] and ($_[0] !~ /^\d+$/)) { # only respond to button press events # and not button release events #print "button event: ", join(" ", @_), $/; return unless defined $_[2]; }; # the check on $_[0] does the right thing for mouse-2 if (ref($paths{$current}) =~ /Ifeffit/) { &read_titles($current) if ($current =~ /data\d+(\.\d+)?$/); ## some chores to be done when clicking away from a feff calc if ($paths{$current}->type eq 'feff') { ## remember scrollbar positions in feff.inp and interpretation set_feff_showing($fefftabs->raised()); ## save the atoms titles my $titles = $widgets{atoms_titles}->get('1.0', 'end'); $titles =~ s/\n/<NL>/g; $paths{$current} -> make(atoms_titles=>$titles); ## save the feff.inp text my $feff_file = File::Spec->catfile($project_folder, $paths{$current}->get('id'), "feff.inp"); $widgets{feff_inptext} -> Save($feff_file); } elsif ($paths{$current}->type eq 'data') { ##--bkg-- $paths{$current} -> make(data_showing=>$widgets{data_notebook}->raised); }; }; ## correct a hierarchy problem on windows... my $thelist = (ref($list) =~ m{Frame}) ? $list->Subwidget('tree') : $list; my $anchor = $thelist->info('anchor'); $current = $anchor; return if (($current_canvas eq 'prefs') or ($current_canvas eq 'histogram') or ($current_canvas eq 'athena') or ($current_canvas eq 'firstshell') ); foreach ($gsd_menu, $feff_menu, $paths_menu, $data_menu, $sum_menu, $fit_menu) { # , $settings_menu) { $_ -> configure(-state=>'normal'); }; $feff_menu -> menu -> entryconfigure($_, -state=>'disabled') for (5..8, 11, 12, 13, 15, 17); $paths_menu -> menu -> entryconfigure($_, -state=>'disabled') for (1..3, 5..8, 10..13); $fit_menu -> menu -> entryconfigure(1, -state=>'disabled', -label=>"Restore this fit model"); $fit_menu -> menu -> entryconfigure($_, -state=>'disabled') for (3..8, 10..11, 14..15); unless ($thelist->info('hidden', $paths{$current}->data.".0")) { $file_menu -> menu -> entryconfigure($_, -state=>'normal') for ($save_index+1..$save_index+3) }; ## worry about whether most recent fit had a bkg my $dd = $paths{$current}->data; my $latest = (exists $paths{$dd.".0"}) ? $paths{$dd.".0"}->get('thisfit') : 0; if ($latest and (-e File::Spec->catfile($project_folder, "fits", $paths{$latest}->get('folder'), $dd.".bkg"))) { $data_menu -> menu -> entryconfigure(2, -state=>'normal'); } else { $file_menu -> menu -> entryconfigure($save_index+2, -state=>'disabled'); }; ## it is dangerous to leave focus on a widget when switching ## views. in that case typing while Artemis has mouse focus will ## result in typing in a widget out of view. bad juju! $plotr_button -> focus(); my $this_data = $paths{$current}->data; if ($anchor =~ /data\d+\.0(\.\d+)?$/) { # matches any fit $top -> Busy; SWITCH: { $opparams->packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd ->packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff->packForget(), last SWITCH if ($current_canvas eq 'feff'); $path->packForget(), last SWITCH if ($current_canvas eq 'path'); }; $logviewer->pack(-expand=>1, -fill=>'both'); my $skip = 1 if ($current_canvas eq 'logview'); $skip = 0 if $log_params{force}; $current_canvas = 'logview'; unless ($skip) { $log_params{param} ||= $gds[0]->name; &populate_logview; }; map { $file_menu -> menu -> entryconfigure($_, -state=>'normal') } ($save_index..$save_index+4, $save_index+6); $fit_menu -> menu -> entryconfigure($_, -state=>'normal') for (3..8, 10..11, 14..15); if ($anchor =~ /(data\d+)\.0.\d+$/) { # not head of branch $fit_menu -> menu -> entryconfigure(1, -state=>'normal', -label=>"Restore the \"".$paths{$current}->get('lab')."\" fit model"); ## disable save bkg menu entry if no bkg file exists $file_menu -> menu -> entryconfigure($save_index+2, -state=>'disabled') unless (-e File::Spec->catfile($project_folder, "fits", $paths{$current}->get('folder'), $1.".bkg")); }; my $latest = $paths{$current}->parent; $latest = $paths{$latest}->get('thisfit'); ## $widgets{log_latest} -> configure(-text=>($latest) ? $paths{$latest}->get('lab') : ""); $widgets{log_current} -> configure(-text=>$paths{$latest}->get('lab')); $top -> Unbusy; } elsif ($anchor =~ /data\d+(\.\d+)?$/) { # matches data $top -> Busy; SWITCH: { $gsd ->packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff->packForget(), last SWITCH if ($current_canvas eq 'feff'); $path->packForget(), last SWITCH if ($current_canvas eq 'path'); $logviewer ->packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $opparams->pack(-expand=>1, -fill=>'both'); $current_canvas = 'op'; #my $this = ($current; #($anchor =~ /(data\d+)/) and ($this = $1); #$this and populate_op($this); populate_op($this_data); map { $file_menu -> menu -> entryconfigure($_, -state=>'normal') } ($save_index..$save_index+4, $save_index+6); #$file_menu -> menu -> entryconfigure($save_index+2, -state=>'disabled') # unless (-e File::Spec->catfile($project_folder, "fits", $paths{$current}->get('folder'), $1.".bkg")); $top -> Unbusy; } elsif ($anchor eq 'gsd') { SWITCH: { $opparams->packForget(), last SWITCH if ($current_canvas eq 'op'); $feff ->packForget(), last SWITCH if ($current_canvas eq 'feff'); $path ->packForget(), last SWITCH if ($current_canvas eq 'path'); $logviewer ->packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $gsd->pack(-expand=>1, -fill=>'both'); foreach ($feff_menu, $paths_menu, $fit_menu, $data_menu, $sum_menu) { $_ -> configure(-state=>'disabled'); }; map { $file_menu->menu->entryconfigure($_, -state=>'disabled') } ($save_index .. $save_index+3); $widgets{gds2_name} -> focus(); $current_canvas = 'gsd'; } elsif ($anchor =~ /feff\d+$/) { SWITCH: { $opparams->packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd ->packForget(), last SWITCH if ($current_canvas eq 'gsd'); $path ->packForget(), last SWITCH if ($current_canvas eq 'path'); $logviewer ->packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $feff->pack(-expand=>1, -fill=>'both'); $current_canvas = 'feff'; populate_feff($current); map { $feff_menu -> menu -> entryconfigure($_, -state=>'normal') } (5..8, 11, 12, 13, 11, 12, 13, 15, 17); map { $paths_menu -> menu -> entryconfigure($_, -state=>'normal') } (5..8, 13); ## disabled atoms options in theory menu if the atoms data is not present my $state = $fefftabs -> pagecget("Atoms", "-state"); map { $feff_menu -> menu -> entryconfigure($_, -state=>$state) } (10 .. 13); } elsif ($anchor =~ /feff\d+\.\d+$/) { SWITCH: { $opparams->packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd ->packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff ->packForget(), last SWITCH if ($current_canvas eq 'feff'); $logviewer ->packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $path->pack(-expand=>1, -fill=>'both'); $current_canvas = 'path'; populate_path($current); map { $feff_menu -> menu -> entryconfigure($_, -state=>'normal') } (5..8, 11, 12, 13, 15, 17); map { $paths_menu -> menu -> entryconfigure($_, -state=>'normal') } (1..3, 5..8, 10..13); $paths_menu -> menu -> entryconfigure(3, -state=>'normal') if $n_feff; #$show_menu -> menu -> entryconfigure(3, -state=>'normal') if $n_feff; }; }; sub populate_op { my $this = $_[0]; next unless (ref($paths{$this}) =~ /Ifeffit/); return unless ($paths{$this}->get('file')); ##--bkg-- $widgets{data_notebook} -> raise($paths{$this}->get('data_showing')); ## file $widgets{op_file} -> configure(-state=>'normal'); $widgets{op_file} -> delete(qw(0 end)); $widgets{op_file} -> insert(0, basename($paths{$this}->{file})); $widgets{op_file} -> xview('end');; $widgets{op_file} -> configure(-state=>'disabled'); ## include my @every = &every_data; my @all = &all_data; my $data = $paths{$this}->data;; my $label = $paths{$this}->get('lab') || ucfirst($this); ($label = substr($label, 0, 11)."...") if (length($label) > 11); ##$widgets{controls_frame} -> configure(-label=>$label); $widgets{op_include} -> configure(-state=>($#every) ? 'normal' : 'disabled' ); $paths{$this}->make(plot=>1) unless $#all; # just one group $widgets{op_plot} -> configure(-state=>($#all) ? 'normal' : 'disabled' ); ## titles $widgets{op_titles} -> delete(qw(1.0 end)); $widgets{op_titles} -> insert('end', $paths{$this}->get('titles')); ## entry widgets foreach (qw(kmin kmax dk rmin rmax dr cormin epsilon_k)) { my $key = 'op_'.$_; $widgets{$key} -> configure(-validate=>'none'); $widgets{$key} -> delete(qw(0 end)); $widgets{$key} -> insert(0, $paths{$this}->get($_)); $widgets{$key} -> configure(-validate=>'key'); }; ## text ##if ($n_data) { ## map {$_->configure(-foreground => $config{colors}{activehighlightcolor})} @op_text; ##}; ## optionmenus and checkbuttons $temp{op_fitspace} = $paths{$this}->get('fit_space'); $temp{op_kwindow} = ucfirst $paths{$this}->get('kwindow'); ($temp{op_kwindow} eq 'Kaiser-bessel') and ($temp{op_kwindow} = 'Kaiser-Bessel'); $temp{op_rwindow} = ucfirst $paths{$this}->get('rwindow'); ($temp{op_rwindow} eq 'Kaiser-bessel') and ($temp{op_rwindow} = 'Kaiser-Bessel'); $temp{op_do_bkg} = $paths{$this}->get('do_bkg'); $temp{op_include} = $paths{$this}->get('include'); $temp{op_plot} = $paths{$this}->get('plot'); $temp{op_k1} = $paths{$this}->get('k1'); $temp{op_k2} = $paths{$this}->get('k2'); $temp{op_k3} = $paths{$this}->get('k3'); $temp{op_karb_use} = $paths{$this}->get('karb_use'); ## arbitrary k-weight box $widgets{op_karb} -> configure(-state=>($temp{op_karb}) ? 'normal' : 'disabled'); $temp{op_pcplot} = $paths{$this}->get('pcplot'); $temp{op_pcpath} = (exists $paths{$paths{$this}->get('pcpath')}) ? $paths{$this}->get('pcpath') : 'None'; if ($temp{op_pcpath} eq 'None') { $temp{op_pcpath_label} = 'None'; } elsif (exists $paths{$temp{op_pcpath}}) { $temp{op_pcpath_label} = $paths{$temp{op_pcpath}}->descriptor(); } else { $temp{op_pcpath_label} = 'None'; }; ## restock the pcpath menu with the current path list $widgets{op_pcpath} -> configure(-options => []); $widgets{op_pcpath} -> command(-label => 'None', -command=>sub{$temp{op_pcpath}='None'; $temp{op_pcpath_label}='None'; project_state(0); $paths{$this}->make(pcpath=>'None', do_r=>1); }); my @paths = grep {/feff\d+\.\d+/} (&pcpath_list); foreach my $p (@paths) { next unless ($paths{$p}->data eq $this); my $label = $paths{$p}->descriptor(); $widgets{op_pcpath} -> command(-label => $label, -command=>sub{$temp{op_pcpath} = $p; $temp{op_pcpath_label}=$label; my $data = $paths{$current}->data; $paths{$data}->make(pcpath=>$p, do_r=>1); my $ii = $paths{$p}->index; my $pathto = $paths{$p}->get('path'); my $command = $paths{$p}->write_path($ii, $pathto, $config{paths}{extpp}, $stash_dir); $paths{$p} -> dispose($command, $dmode); project_state(0); }) }; &nidp; ##--bkg-- ## enable the background tweaking panel if ($paths{$this}->get('is_xmu')) { map {$widgets{$_} -> configure(-state=>'normal')} (qw(show_chi show_mu)); ## fill the mu(E) tab foreach my $k (qw(e0 eshift kw rbkg pre1 pre2 nor1 nor2 spl1 spl2 step)) { my $key = "bkg_".$k; $widgets{$key} -> configure(-validate=>'none'); $widgets{$key} -> delete(qw(0 end)); $widgets{$key} -> insert(0, $paths{$this}->get($key)); $widgets{$key} -> configure(-validate=>'key'); }; $temp{bkg_fixstep} = $paths{$this}->get('bkg_fixstep'); $temp{bkg_flatten} = $paths{$this}->get('bkg_flatten'); $temp{bkg_clamp2} = $paths{$this}->get('bkg_clamp2'); } else { 1; }; }; sub clear_op { my $this = $_[0]; return unless defined $paths{$this}; ###!!! do i really need to be sure there is always a data0 ?? if ($this =~ /data0$/) { delete $paths{$this}; $paths{$this} = Ifeffit::Path -> new(id => 'data0', group => 'data0', type => 'data', sameas => 0, kwindow => $config{data}{kwindow}, rwindow => $config{data}{rwindow}, family => \%paths); } else { delete $paths{$this}; $list->delete('entry',$this); }; ## file $widgets{op_file} -> configure(-state=>'normal'); $widgets{op_file} -> delete(qw(0 end)); $widgets{op_file} -> configure(-state=>'disabled'); $widgets{controls_frame} -> configure(-label=>'Data controls'); ## titles $widgets{op_titles} -> delete(qw(1.0 end)); foreach (qw(kmin kmax dk rmin rmax dr cormin)) { # epsilon_k my $key = 'op_'.$_; $widgets{$key} -> configure(-validate=>'none'); $widgets{$key} -> delete(qw(0 end)); $widgets{$key} -> configure(-validate=>'key'); }; ##map {$_->configure(-foreground=>$config{colors}{disabledforeground})} @op_text ## if $n_data; $temp{op_kwindow} = $config{data}{kwindow}; $temp{op_rwindow} = $config{data}{rwindow}; $temp{op_fitspace} = 'R'; $temp{op_do_bkg} = 'no'; $temp{op_include} = 1; $temp{op_plot} = 0; $temp{op_pcplot} = 'No'; $temp{op_k1} = 0; $temp{op_k2} = 0; $temp{op_k3} = 0; $temp{op_karb_use} = 0; $temp{op_pcpath} = 'None'; $temp{op_pcpath_label} = 'None'; }; sub set_opparam { my ($k, $entry, $prop) = (shift, shift, shift); ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*\.\s*$/) and ($entry = 0); # a sole . ($entry =~ /^\s*\-\s*$/) and ($entry = 0); # a sole - ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; return 1 if ($k =~ /extra/); return 0 if (($entry < 0) and ($k !~ /^bkg/)); my $which; if ($k =~ /^bkg/) { $which = 'do_xmu' }; if ($k =~ /(k(max|min|weight|window)|dk)/) { $which = 'do_r' }; if ($k =~ /(r(max|min|window)|dr)/) { $which = 'do_q' }; my $this = $paths{$current}->data; $paths{$this} -> make($k=>$entry, $which=>1); my $i = get_index($this); unless ($k =~ /(cormin|epsilon_k)/) { foreach ("", ".0", ".2", ".1") { # flag data for updating next unless exists $paths{"data$i".$_}; $paths{"data$i".$_} -> make($which=>1); }; foreach (keys %paths) { # flag paths for updating next unless (ref($paths{$_}) =~ /Ifeffit/); next unless (/feff$i\.\d+/); $paths{$_} -> make($which=>1); }; }; if ($k =~ /cormin/) { foreach my $d (&all_data) { # force cormin to be the same for all data sets $paths{$d} -> make(cormin=>$entry); }; }; &nidp if (($k !~ /cormin/) and ($k =~ /((km(in|ax))|(rm(in|ax)))/)); project_state(0); return 1; ## need to flag that fit needs to be redone and that project needs ## to be saved }; ## change the anchor in the path list AND change the display in the ## main window, but do not change the path selection. this is bound ## to mouse-2 sub anchor_display { ## this first bit swiped from HList.pm my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my $entry = $w->GetNearest($Ev->y, 1); return unless (defined($entry) and length($entry)); $w->anchorSet($entry); &display_properties; }; sub read_titles { my $this = $_[0] || $paths{$current}->data; return unless $this; return unless exists $paths{$this}; return if ($current =~ /data\d+\.3$/); ## next line corrects a hierarchy problem on windows my $widg = (ref($widgets{op_titles}) =~ m{Frame}) ? $widgets{op_titles}->Subwidget('text') : $widgets{op_titles}; $paths{$this} -> make(titles => $widg->get(qw(1.0 end))); }; sub keyboard_up { if ($current_canvas eq 'gsd') { &gds2_update_mathexp($widgets{gds2list}, \%gds_selected); my $moveto = ($gds_selected{which}) ? # bottom if none selected $widgets{gds2list}->infoPrev($gds_selected{which}) : $#gds+1; $moveto ||= $#gds+1; # wrap around to bottom gds2_display($moveto); } else { my $moveto = $list->infoPrev($current); return unless $moveto; $list->anchorSet($moveto); &display_properties; $list->see($moveto); }; }; sub keyboard_down { if ($current_canvas eq 'gsd') { &gds2_update_mathexp($widgets{gds2list}, \%gds_selected); my $moveto = ($gds_selected{which}) ? # top if none selected $widgets{gds2list}->infoNext($gds_selected{which}) : 1; $moveto ||= 1; # wrap around to top gds2_display($moveto); } else { my $moveto = $list->infoNext($current); return unless $moveto; $list->anchorSet($moveto); &display_properties; $list->see($moveto); }; }; sub project_state { $project_saved = $_[0]; $widgets{project_modified} -> configure(-text=>($_[0]) ? "" : "modified"); $top->update; }; ## END OF THE MAIN WINDOW SUBSECTION �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/CHANGES.old.2��������������������������������������������������������0000644�0001750�0001750�00000023335�10306155736�017441� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change log for Artemis | | http://leonardo.phys.washington.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | ravel@phys.washington.edu | +--------------------------------------------------------------+ 2002.09.01 * "Open FEFF calculation" now reads feff.inp or a single feffNNNN.dat file. it does he right thing if the parent feff object exists or not. the "add a feff path" option in the FEFF menu is a sort of truncated version. * intrp pop-up menu now works correctly for multiple feff calculations * fixed a bug in the toggle option to select_paths 2002.08.26 * take a command line argument for a data or project file * remember project file name * file buttons on feff page are disabled if file does not exist in the -e sense 2002.08.20 * made a generic function for saving the contents of a palette to a file * added ability to save results to a file. also added def values to the result report * issue a useful Echo in situation where unplottable things are selected and a plot button is pressed. * made the fit and ff2chi buttons a different color (green by default) than the plot buttons * do a raise for the items in the Edit menu * disabled grab buttons for def's * fixed some problems deleting a project and opening a new one. Also fixed some problems changing path to feff after reading a project. * added several templates to the templates directory, currently only three are working, but I added two as placeholders. 2002.08.19 * added mouse-3 functionality to intrp box * removed mouse-3 functionality from all other text boxes * added a crude templating scheme + a menu for templates. 2002.08.16 * got intrp working on the feff page * reformat path page a bit 2002.08.13 * identify OS, OS version, perl version, and ifeffit version in comments at top of project file 2002.08.07 * fixed a problem which prevented saving path data in any space * made several dialog windows raise so they do not get buried on Windows 2002.08.07 * added a patch found on Usenet which removes much of the looooong delay posting certain dialogs (see the end of misc.pl) * fixed a problem reading in project files with multiple feff calcs * added some mouse-3 functionality to set GDS parameters from the the path pages. this is done by mouse-3 clicking on a word in a path parameter math expression on a path page and selecting guess, def, or set from the posted menu * Added Tk::PathparamEntry to the distro, which inherits from Tk::Entry but redefines word boundaries appropriate to Ifeffit's math expressions 2002.07.25 * added Tie::Watch to the distro, needed by Splashscreen 2002.07.22 * splash screen * lots of key bindings + -accelerator tags in menus 2002.07.16 * don't check excluded paths in verify_parameters * I didn't like how "show @variables" would order the things it showed, so I now show the variables after the fit making extensive use of Ifeffit::get_scalar(). * erase all background variables before starting a new fit * fixed a very silly bug that precluded using third or fourth cumulants in fits 2002.07.16 * titles now getting restored from project files * fixed include/exclude by ..., which was broken for all criteria * fixed small bug in "Clear math expression for each path" submenu * automagically plot data in R when reading a data file, a project file, or a feffit.inp (the data file must pass the -e test) * buttons in the Plotting options notecards now auto-redisplay the plots (also removed envelope option, which doesn't make sense alone all by itself -- I need plotting options that combine env with other traces) 2002.07.15 * finished fixing the "delete feff calculation" problem. the problem was that the path (in the sense of the ifeffit path command) needed to be erased when the Artemis path was deleted. failing to do so resulted in very strange pathparam values in certain situations. * allow deleting a feff calculation when one of its paths is displayed * disallow deleting feff calculation when data is displayed (how do I know which feff calc to delete in the case of more than one?) * fixed a problem where athena tried to get correlatins between things that were not both guess parameters. * remember directory after changing path to feff * generate_script does not trip if it cannot find an excluded path file * can now Edit and Export path parameters for a group of selected paths * can now delete a group of selected paths * plot options for plotting space is raised when plotting (i.e. plot in R and R plot options are raised) see new meta variable plot_tab. * fixed a minor display problem in the pathparam right-click menu * made a crude fix to a strange problem. If you read in a project, fit without a background, then fit with a background, the array containing the background will be corrupted. Fitting again with a background will not show this problem. The crude fix involves copying some arrays around within Ifeffit and, for reasons I don't quite grok, avoids having the background chi(k) array be corrupted. 2002.07.14 * generic message posting routine, used for ifeffit script and error messages * added hints for Artemis * rearranged Guess, Def, Set page * "Grab best fit" button now grabs values for def parameters * see the first item for 2002.07.02 -- this was also a problem for deletion of entire feff calculations * added show @groups to the Show submenu 2002.07.12 * added code to check that all guesses and defs are used and that all parameters used in math expressions are defined as guesses, sets, or defs. a fault is handled gracefully and a useful error message is posted. functions are also checked against a list of valid function names in ifeffit, but the number of arguments is not verified 2002.07.09 * added a check early in the execution of the code that the main program and the Path.pm module have the same version number. This should help when installation problems crop up. 2002.07.08 * can now change path to feff calculation while displaying data (or fit|bkg|res) 2002.07.07 * using $plot_devices variable from Ifeffit to construct a list of image types on the fly 2002.07.02 * fixed a serious bug in path deletion where the $current variable was not reset to the newly selected path. This resulted in the deleted path's entry in the %paths hash "reappearing", albeit with an undef value. This caused serious problems anywhere the %paths hash was iterated through with the intent of finding a Path object as every entry * added a hack to open_project that allows project files from before the path deletion bug fix to be read in correctly. 2002.06.20 * use the "k=" argument to feffit and fftf * There is a problem that, in certain situations, the data0.k array gets overwritten by the data0.chi array and the data0.chi array gets some bizarre values. This results in a "starburst" plot of the data at low k. This would show up like clockwork by reading a project, doing a fit, redoing the fit, then plotting in k. As a crufty solution to this problem, I now reread the data after the fit, but before doing the automatic, after-fit plot in the fitting space. This seems to avoid the problem by rewriting over the data0.k and data0.chi arrays. Ugly, but it seems servicable. 2002.06.19 * change text color for a path in the list when it is excluded from the fit. * added ability to include/exclude selected paths 2002.06.18 * fixed a bunch of bugs related to the %paths hash when feff calculations are deleted and reread. A lot of these had to do with trying to use parts of the %paths hash which were null or which did contain information relevant to the task at hand. To address that I added a lot of conditionals to plotting and script-writing chores whenever the keys of %paths are looped through. 2002.06.17 * fixed several bugs in displaying and using different FT window types 2002.06.14 It's the Mark Jensen commemerative bug day. All bugs today were reported by him! * fix a bug which made it impossible to use upper case letters in parameter names * fixed an obscure bug in fetch_nnnn wherein the path header text box would not get filled in in the odd case of running artemis on unix and having run feff on windows. artemis was gettingt confused by end of line characters * the "View paths.dat" button now looks for paths.dat then path00.dat in an attempt to deal with both feff6 and feff8. 2002.06.13 * renew_data works when feff, path, or bkg|fit|res is anchored * include NiCN example * interp box a bit smaller 2002.06.11 * improved input file import, expanded list of properly processed keywords, and handle path 0 -- only a few missing keywords, most important is include * fixed the save data function -- can now properly save data, fit, res, bkg, or paths in any space 2002.06.03 * revamped project file format, got writing and reading working with new format * made all canvases the same height 2002.05.28 * Made it so chi(k) data and project files are obtained from the same Edit menu item * added residuals 2002.05.13 * Initial functional release. 2001.12.24 * Initial alpha release * Run and plot single data set / single feff calculation fits * Minimal functionality ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/logview.pl�����������������������������������������������������������0000644�0001750�0001750�00000132445�10655373015�017544� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### log viewer subsystem ###=================================================================== sub logviewer { #Echo("You can only look at the log viewer when the data, feff, path or gsd views are showing"), # return unless ($current_canvas =~ /(feff|gsd|path|op)/); %log_params = (param => 'Statistical parameters', absorber => '', scatterer => '', is_einstein => 0, average => 0, force => 0, zero => 0, prefer => $config{logview}{prefer}); my $logview = $_[0] -> Frame(-relief=>'flat', #@window_size, -borderwidth=>0, -highlightcolor=>$config{colors}{background}); my $fr = $logview -> Frame(-background => $config{colors}{background2}, -borderwidth => 2, -relief => 'groove', ) -> pack(-padx=>0, -pady=>0, -fill=>'x'); $fr -> Label(-text=>"Examine log files", @title2, -background => $config{colors}{background2},) -> pack(-side=>'left', -anchor=>'w', -padx=>6); ## $widgets{log_latest} = $fr -> Label(-text=>'', ## -font=>$config{fonts}{bold}, ## -foreground=>$config{colors}{foreground}, ## -background => $config{colors}{background2}) ## -> pack(-side=>'right', -anchor=>'w', -padx=>6); $widgets{log_current} = $fr -> Label(-text=>'', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{foreground}, -background => $config{colors}{background2},) -> pack(-side=>'right', -anchor=>'w', -padx=>6); $fr -> Label(-text=>'Current fit:', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{button}, -background => $config{colors}{background2},) -> pack(-side=>'right', -anchor=>'w', -padx=>0); $fr -> Label(-text=>'Displaying:', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{button}); ## -> pack(-side=>'right', -anchor=>'w', -padx=>0); my $lfr = $logview -> LabFrame(-label=>'Fits', -labelside=>'acrosstop', -width=>14) -> pack(-side=>'left', -fill=>'y'); $widgets{loglistbox} = $lfr -> Scrolled('HList', -scrollbars => 'osoe', -background => 'white', -selectmode => 'extended', -selectbackground => $config{colors}{selected}, -cursor => $mouse_over_cursor, -command => sub{ #&display_file('', $widgets{loglistbox}->infoData($widgets{loglistbox}->infoSelection)) logview_show($config{log}{style}); }, ) -> pack(-side=>'top', -expand=>1, -fill=>'both'); $widgets{loglistbox}->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $widgets{loglistbox}->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); $widgets{loglistbox}->bind('<ButtonPress-3>',\&logview_post_menu); BindMouseWheel($widgets{loglistbox}); $widgets{log_select} = $lfr -> Button(-text=>'Select all', @button2_list,) -> pack(-side=>'top', -fill=>'x'); $lfr -> Button(-text=>'Clear selection', @button2_list, -command=>sub{$widgets{loglistbox}->selectionClear(); $widgets{loglistbox}->anchorClear();}) -> pack(-side=>'top', -fill=>'x'); my $right = $logview -> Frame() -> pack(-side=>'right', -fill=>'both', -expand=>1); $lfr = $right -> LabFrame(-label=>'Choose a parameter', -labelside=>'acrosstop',) -> pack(-side=>'top', -fill=>'x'); $widgets{log_param_list} = $lfr -> BrowseEntry(-font=>$config{fonts}{med}, (($is_windows) ? () : (-disabledforeground => $config{colors}{foreground}, -state => 'readonly')), -width=>25, -variable=>\$log_params{param}, -browsecmd=>\&logview_write_report, ) -> pack(-padx=>1, -pady=>1, -fill=>'x'); $lfr -> Button(-text=>'Get parameters from Guess, Def, Set list', @button2_list, -command=>sub{&logview_param_list('gds')}) -> pack(-padx=>1, -pady=>1, -fill=>'x'); $widgets{log_write} = $right -> Button(-text=>'Parameter report', @button2_list, -command=>\&logview_write_report ) -> pack(-side=>'top', -fill=>'x', -pady=>2, -padx=>3); $lfr = $right -> LabFrame(-label=>'Calculations', -labelside=>'acrosstop',) -> pack(-side=>'top', -fill=>'x', -pady=>3); $widgets{log_av} = $lfr -> Checkbutton(-text=>'Compute the average value', -selectcolor=>$config{colors}{check}, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -variable=>\$log_params{average}, -onvalue=>1, -offvalue=>0, -anchor=>'w', -command=>sub{ if ($log_params{einstein}) { $widgets{log_ei} -> deselect; $widgets{log_al} -> configure(-foreground => ($log_params{einstein}) ? $config{colors}{activehighlightcolor} : $config{colors}{disabledforeground}); $widgets{log_sl} -> configure(-foreground => ($log_params{einstein}) ? $config{colors}{activehighlightcolor} : $config{colors}{disabledforeground}); $widgets{log_ae} -> configure(-state => ($log_params{einstein}) ? 'normal' : 'disabled'); $widgets{log_se} -> configure(-state => ($log_params{einstein}) ? 'normal' : 'disabled'); }; }) -> pack(-padx=>1, -pady=>1, -fill=>'x'); $widgets{log_ei} = $lfr -> Checkbutton(-text=>'Fit Einstein temp. to sigma^2 values', -selectcolor=>$config{colors}{check}, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -variable=>\$log_params{einstein}, -onvalue=>1, -offvalue=>0, -anchor=>'w', -command=>sub{ $widgets{log_av} -> deselect if $log_params{average}; $widgets{log_al} -> configure(-foreground => ($log_params{einstein}) ? $config{colors}{activehighlightcolor} : $config{colors}{disabledforeground}); $widgets{log_sl} -> configure(-foreground => ($log_params{einstein}) ? $config{colors}{activehighlightcolor} : $config{colors}{disabledforeground}); $widgets{log_ae} -> configure(-state => ($log_params{einstein}) ? 'normal' : 'disabled'); $widgets{log_se} -> configure(-state => ($log_params{einstein}) ? 'normal' : 'disabled'); }) -> pack(-padx=>1, -pady=>1, -fill=>'x'); $fr = $lfr -> Frame() -> pack(-padx=>1, -pady=>1, -fill=>'x'); $widgets{log_al} = $fr -> Label(-text=>'Absorber: ', -foreground=>$config{colors}{disabledforeground}) -> pack(-side=>'left', -expand=>1); $widgets{log_ae} = $fr -> Entry(-width=>3, -textvariable=>\$log_params{absorber}, -state=>'disabled') -> pack(-side=>'left', -expand=>1); $widgets{log_sl} = $fr -> Label(-text=>'Scatterer: ', -foreground=>$config{colors}{disabledforeground}) -> pack(-side=>'left', -expand=>1); $widgets{log_se} = $fr -> Entry(-width=>3, -textvariable=>\$log_params{scatterer}, -state=>'disabled') -> pack(-side=>'left', -expand=>1); $lfr -> Frame(-borderwidth=>2, -relief=>'sunken', -height=>2) -> pack(-side=>'top', -pady=>4, -padx=>8, -fill=>'x'); $widgets{log_rfactor} = $lfr -> Radiobutton(-text => "Prefer R-factor", -variable => \$log_params{prefer}, -value => 'rfactor', -selectcolor => $config{colors}{check}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -state => 'disabled', -command => sub{$log_params{param} = 'Statistical parameters'; &logview_write_report; &logview_plot}, ) -> pack(-side=>'top', -expand=>1, -anchor=>'w'); $widgets{log_chinu} = $lfr -> Radiobutton(-text => "Prefer reduced chi-square", -variable => \$log_params{prefer}, -value => 'chinu', -selectcolor => $config{colors}{check}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -state => 'disabled', -command => sub{$log_params{param} = 'Statistical parameters'; &logview_write_report; &logview_plot}, ) -> pack(-side=>'top', -expand=>1, -anchor=>'w'); $lfr -> Frame(-borderwidth=>2, -relief=>'sunken', -height=>2) -> pack(-side=>'top', -pady=>4, -padx=>8, -fill=>'x'); $widgets{log_zero} = $lfr -> Checkbutton(-text => "Show y=0 in plot", -variable => \$log_params{zero}, -onvalue =>1, -offvalue =>0, -anchor =>'w', -selectcolor => $config{colors}{check}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -command => sub{&logview_write_report; &logview_plot}, ) -> pack(-side=>'top', -expand=>1, -anchor=>'w'); ##$widgets{log_plot} = $right -> ## Button(-text=>'Plot report', @button2_list, -state=>'disabled', ## -command=>\&logview_plot ) ## -> pack(-side=>'top', -fill=>'x', -pady=>2); ##$fr = $right -> Frame() ## -> pack(-side=>'top', -fill=>'x', -pady=>2); $widgets{log_summaries} = $right -> Button(-text=>'Quick summaries of selected fits', @button2_list, -command=>\&logview_quick_summary ) -> pack(-side=>'top', -fill=>'x', -pady=>12, -padx=>3); $widgets{help_logview} = $right -> Button(-text=>'Document: Log viewer', @button2_list, -command=>sub{pod_display("artemis_logview.pod")} ) -> pack(-side=>'bottom', -fill=>'x', -pady=>2); return $logview; }; sub populate_logview { ## --- fill the HList with fit labels opendir F, File::Spec->catfile($project_folder, "fits"); my @fits = sort( grep {/fit\d+/ and -d File::Spec->catfile($project_folder, "fits", $_)} readdir(F) ); closedir F; $widgets{loglistbox} -> delete('all'); my @which; my $count = 0; foreach my $f (@fits) { local $| = 1; next unless -e File::Spec->catfile($project_folder, "fits", $f, 'label'); open LL, File::Spec->catfile($project_folder, "fits", $f, 'label'); my $label = <LL>; close LL; push(@which, $count) if ($f eq $fits[0]); push(@which, $count) if ($f eq $fits[-1]); my $add = 1; foreach my $p (keys %paths) { next unless ($paths{$p}->type eq 'fit'); next unless $paths{$p}->get('parent'); next unless ($paths{$p}->get('folder') eq $f); $add = 0 if $list -> info('hidden',$p); $add = 1 if ($list->getmode($paths{$p}->get('parent')) eq 'open'); last; }; ## don't add if this one is hidden if ($add) { $widgets{loglistbox} -> add($count, -itemtype => 'text', -text => $label, -data => File::Spec->catfile($project_folder, "fits", $f, "log")); ++$count; }; }; ## --- set the callback on the "select all" button $widgets{log_select} -> configure(-command=>sub{$widgets{loglistbox}->selectionSet(@which)}); ## --- fill the list of parameters logview_param_list('gds'); ## --- disable write button if there are no unhidden fits $widgets{log_write} -> configure(-state=>($count) ? 'normal' : 'disabled'); $widgets{log_summaries} -> configure(-state=>($count) ? 'normal' : 'disabled'); ## --- disable the plot button ##$widgets{log_plot} -> configure(-state=>'disabled'); $log_params{force} = 0; }; sub logview_post_menu { ## figure out where the user clicked my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my $entry = $w->GetNearest($Ev->y, 1); return unless (defined($entry) and length($entry)); ## select and anchor the right-clicked parameter $w->selectionClear; $w->anchorSet($entry); $w->selectionSet($entry); ## need to know how many fits there are... opendir F, File::Spec->catfile($project_folder, "fits"); my @fits = sort( grep {/fit\d+/ and -d File::Spec->catfile($project_folder, "fits", $_)} readdir(F) ); closedir F; ## post the message with parameter-appropriate text my $which = $w->selectionGet(); $which = (ref($which) eq 'ARRAY') ? $$which[0] : $which; my $label = $widgets{loglistbox}->entrycget($entry, '-text'); my ($X, $Y) = ($Ev->X, $Ev->Y); $top -> Menu(-tearoff=>0, -menuitems=>[[ command=>"Show raw log file for \"$label\"", -command=>[\&logview_show, 'raw'] ], [ command=>"Show column view of log file for \"$label\"", -command=>[\&logview_show, 'column'] ], [ command=>"Show quick view of log file for \"$label\"", -command=>[\&logview_show, 'quick'] ], [ command=>"Show operational view of log file for \"$label\"", -command=>[\&logview_show, 'operational'] ], "-", [ command=>"Get parameter list from \"$label\"", -command=>sub{logview_param_list('file', $widgets{loglistbox}->infoData($widgets{loglistbox}->infoSelection))} ], "-", [ command=>"Restore the \"$label\" fit model", -command=>sub{logview_restore_model($which)}, -state=>($#fits) ? 'normal' : 'disabled'] ]) -> Post($X, $Y); $w -> break; }; sub logview_show { my @save = @log_type; SW: { @log_type = ('Raw log file', 'raw'), last SW if ($_[0] eq 'raw'); @log_type = ('Column file', 'column'), last SW if ($_[0] eq 'column'); @log_type = ('Quick view', 'quick'), last SW if ($_[0] eq 'quick'); @log_type = ('Operational view', 'operational'), last SW if ($_[0] eq 'operational'); @log_type = ('Raw log file', 'raw'); }; $current_file = $widgets{loglistbox}->infoData($widgets{loglistbox}->infoSelection); log_file_display('files', $current_file); Echo("Showed $log_type[0] for $current_file"); @log_type = @save; raise_palette('files'); }; sub logview_param_list { my ($how, $file) = @_; my @vars; if ($how eq 'gds') { ## names of all non-skip parameters @vars = map { $_->name } (grep {$_->type !~ /s(e|ki)p/} @gds); } else { return unless (-e $file); my $data = Ifeffit::ArtemisLog -> new($file); push @vars, sort($data -> list('guess')), sort($data -> list('def')), sort($data -> list('set')); }; unshift @vars, "Statistical parameters"; #, "Data parameters"; #'Chi-square', 'Reduced Chi-square', 'R-factor'; $widgets{log_param_list} -> delete(0,'end'); my $seen = 0; foreach my $v (@vars) { $widgets{log_param_list} -> insert('end', $v); $seen = 1 if (lc($log_params{param}) eq lc($v)); }; ($log_params{param} = 'Statistical parameters') unless $seen; Echo("Loaded parameter list from GDS page"), return if ($how eq 'gds'); Echo("Loaded parameter list from the log file for ".$widgets{loglistbox}->selectionGet); }; sub logview_write_report { my $listbox = $widgets{loglistbox}; #my $rhash = $_[1]; $log_params{is_einstein} = 0; my @list; my @logs; $widgets{log_select}->invoke unless ($listbox->selectionGet); foreach my $l ($listbox->selectionGet) { push @list, $l; push @logs, Ifeffit::ArtemisLog->new($listbox->infoData($l)); }; Error("You have not selected any log files"), return unless @list; ## set param name so that Ifeffit::ArtemisLog will recognize it my $param = $log_params{param}; #($param = 'chisqr') if ($param eq 'Chi-square'); #($param = 'chinu') if ($param eq 'Reduced Chi-square'); #($param = 'rfact') if ($param eq 'R-factor'); (($log_params{average}, $log_params{einstein}) = (0,0)) if ($param eq 'Statistical parameters'); (($log_params{average}, $log_params{einstein}) = (0,0)) if ($param eq 'Data parameters'); ## compute average and standard deviation of best fits values, if requested my ($sum, $sdv) = (0, 0); if (($log_params{average}) and ($#logs>=1)) { map { $sum += ($_ -> get($param))[0] } @logs; $sum /= ($#logs+1); map { $sdv += ( ($_ -> get($param))[0] - $sum )**2 } @logs; $sdv /= $#logs; }; ## do einstein fit if requested my ($thetae, $dth, $offset, $doff) = (0,0,0,0); if ($log_params{einstein}) { ($thetae, $dth, $offset, $doff) = &logview_do_einstein(\@logs, $param);# pass the data }; ## write report my $message = "# $props{'Project title'}\n"; $message .= "# report on \"$log_params{param}\"\n"; ($message .= sprintf("# the average value of $log_params{param} is %.5f +/- %.5f\n", $sum, sqrt($sdv))) if ($log_params{average} and ($#logs>=1)); ## deal with the einstein fit $log_params{absorber} ||= " "; $log_params{scatterer} ||= " "; EINS: { ($log_params{einstein} and ($thetae>0)) and do { $message .= sprintf("# these data fit an Einstein temperature of %8.3f +/- %.3f\n", $thetae, $dth); $message .= sprintf("# with an offset of %.6f +/- %.6f\n", $offset, $doff); $log_params{is_einstein} = 1; last EINS; }; ($log_params{einstein} and ($thetae==-1)) and do { $message .= "# The Einstein fit could not be done because\n# Xray::Absorption is not installed\n"; last EINS; }; ($log_params{einstein} and ($thetae==-2)) and do { $message .= "# The Einstein fit could not be done because\n# \`$log_params{absorber}\' is not an element symbol\n"; last EINS; }; ($log_params{einstein} and ($thetae==-3)) and do { $message .= "# The Einstein fit could not be done because\n# \`$log_params{scatterer}\' is not an element symbol\n"; last EINS; }; ($log_params{einstein} and ($thetae==-4)) and do { $message .= "# The Einstein fit could not be done because\n# there are fewer than three data points\n"; last EINS; }; ($log_params{einstein} and ($thetae==-5)) and do { $message .= "# The Einstein fit could not be done because\n# the data arrays were of unequal length\n"; last EINS; }; ($log_params{einstein} and ($thetae==-6)) and do { $message .= "# The Einstein fit could not be done because\n# the temperature array does not seem to contain temperature data\n"; last EINS; }; ($log_params{einstein} and ($thetae==-7)) and do { $message .= "# The Einstein fit could not be done because\n# the sigma^2 array does not seem to contain sigma^2 data\n"; last EINS; }; }; $message .= "# -----------------------------------------------------------------\n"; if ($param eq 'Statistical parameters') { $message .= "# fit FoM R-factor Reduced_chi-square Chi-square nvar nidp\n"; foreach my $i (0..$#list) { $message .= sprintf(" %-15s %-6s %6.4f %11.3f %11.3f %3d %3d\n", "'".$listbox->itemCget($list[$i], 0, '-text')."'", $logs[$i]->get('Figure of merit'), $logs[$i]->get('rfact'), $logs[$i]->get('chinu'), $logs[$i]->get('chisqr'), $logs[$i]->get('nvar'), $logs[$i]->get('nidp'), ); }; ## } elsif ($param eq 'Data parameters') { ## my $n_set = 0; ## foreach my $d ($data->list('data')) { ## ++$n_set; ## $message .= "\n\n Data set $n_set\n\n"; ## $message .= "# fit kw k-range dk R-range dR\n"; ## foreach my $i (0..$#list) { ## $message .= sprintf(" %-15s %-7s [%6.4f:%6.4f] %4.2 [%6.4f:%6.4f] %4.2\n", ## "'".$listbox->itemCget($list[$i], 0, '-text')."'", ## $logs[$i]->get($d, 'kw'), ## $logs[$i]->get($d, 'kmin'), ## $logs[$i]->get($d, 'kmax'), ## $logs[$i]->get($d, 'dk'), ## $logs[$i]->get($d, 'rmin'), ## $logs[$i]->get($d, 'rmax'), ## $logs[$i]->get($d, 'dr'), ## ); ## }; ## }; } else { $message .= "# fit FoM $log_params{param}"; $message .= (grep {/^$param$/} $logs[0]->list('guess')) ? " +/- initial\n" : "\n"; foreach my $i (0..$#list) { my ($first, $pat) = ($list[$i], '%-20s'); ## need to report error bars for guess values my $val = (grep {/^$param$/} $logs[$i]->list('guess')) ? '%15.7f %15.7f %s' : '%15.7f'; my @ll = $logs[$i]->get($param); #($ll[0] = (split(/=/, $ll[0]))[0]) if (grep {/^$param$/} $logs[$i]->list('after')); next if (($ll[0] == -999) or ($ll[0] == -998)); # skip if unused in the fit ## here, one could try to evaluate a math expression if a param ## is guessed as a mathexp. in stead, I'll just print the mathexp. $message .= sprintf(" %-15s %-6s $val\n", "'".$listbox->itemCget($list[$i], 0, '-text')."'", $logs[$i]->get('Figure of merit'), @ll); ## need to take care about a param guessed as another param (note ## this will plotz for deeply nested guessing-as-param #($ll[2] = ($logs[$i]->get($ll[2]))[2]) unless (not exists($ll[2]) or ($ll[2] =~ /-?\d*\.\d+/)); }; }; &post_message($message, "report"); if ($#logs) { ##$widgets{log_plot} -> configure(-state=>'normal'); $widgets{log_rfactor} -> configure(-state=>'disabled'); $widgets{log_chinu} -> configure(-state=>'disabled'); if ($log_params{param} =~ /Statistical/) { $widgets{log_rfactor} -> configure(-state=>'normal'); $widgets{log_chinu} -> configure(-state=>'normal'); }; }; my $plot_return = &logview_plot unless ($log_params{param} eq 'Data parameters'); $top -> update(); Echo("Wrote and plotted report on \"$log_params{param}\"") unless $plot_return; }; ## return (theta, d_theta, offset, d_offset) ## error codes, theta= ## -1 Xray::Absorption not installed ## -2 Absorber symbol is not an element ## -3 Scatterer symbol is not an element ## -4 Not enough data points ## -5 Arrays of unequal length (probably unable to harvest temperatures) ## -6 temperature array does not appear to be valid data ## -7 sigma^2 array does not appear to be valid data sub logview_do_einstein { my $rlogs = $_[0]; my $param = $_[1]; #return (-1,0,0,0) unless $absorption_exists; $log_params{absorber} =~ s/\s+//g; return (-2,0,0,0) unless Xray::Absorption->in_resource($log_params{absorber}); $log_params{scatterer} =~ s/\s+//g; return (-3,0,0,0) unless Xray::Absorption->in_resource($log_params{scatterer}); my $abs = Xray::Absorption->get_atomic_weight($log_params{absorber}); my $sca = Xray::Absorption->get_atomic_weight($log_params{scatterer}); my (@t, @ss, @err); foreach my $l (@$rlogs) { push @t, $l -> get('Figure of merit'); push @ss, ($l -> get($param))[0]; push @err, ($l -> get($param))[1] || 0; }; return (-4,0,0,0) unless ($#t >= 2); return (-5,0,0,0) unless (($#t == $#ss) and ($#t == $#err)); my ($t_bad, $ss_bad) = (0,0); map { ++$t_bad if (($_ < 0) or ($_ > $config{logview}{eins_temp_max})) } @t; return (-6,0,0,0) if $t_bad; map { ++$ss_bad if ($_ > $config{logview}{eins_sigma_max}) } @ss; return (-7,0,0,0) if $ss_bad; Ifeffit::put_array('eins.1', \@t); Ifeffit::put_array('eins.2', \@ss); Ifeffit::put_array('eins.3', \@err); ##$paths{gsd} -> dispose("show \@group eins", $dmode); $paths{gsd} -> dispose("eins $abs $sca", $dmode); my ($th, $dth, $off, $doff) = (Ifeffit::get_scalar('eins_theta'), Ifeffit::get_scalar('delta_eins_theta'), Ifeffit::get_scalar('eins_offset'), Ifeffit::get_scalar('delta_eins_offset') ); $paths{gsd} -> dispose("unguess", $dmode); return ($th, $dth, $off, $doff); }; sub logview_plot { Echo("Cannot plot data parameters"), return if ($log_params{param} eq 'Data parameters'); my $param = $log_params{param}; if ($log_params{is_einstein}) { $paths{gsd} -> dispose("set ___min = floor(eins.2)",1); my $ym = Ifeffit::get_scalar("___min"); $ym = ($ym < 0) ? 1.1*$ym : 0; my $message = "eins.1, eins.2, dy=eins.3, ymin=$ym, xmin=0, title=\"Einstein fit\", "; $message .= "xlabel=\"temperature (K)\", ylabel=\"\\gs\\u2\\d (\\A\\u-2\\d)\", "; $message .= "key=data, style=points16, color=$config{plot}{c0}"; $message .= ", ymin=0" if $log_params{zero}; $message = wrap("newplot(", " ", $message) . ")\n"; $message .= "plot(eins.xx, eins.yy, style=lines, key=fit, color=$config{plot}{c1})"; $paths{gsd} -> dispose($message, $dmode); } else { ## set param name so that Ifeffit::ArtemisLog will recognize it ## my $param = $log_params{param}; ## ($param = 'chisqr') if ($param eq 'Chi-square'); ## ($param = 'chinu') if ($param eq 'Reduced Chi-square'); ## ($param = 'rfact') if ($param eq 'R-factor'); my (@x, @val, @err, @fth); foreach my $l (split(/\n/, $notes{messages} -> get(qw(1.0 end)))) { next if ($l =~ /^\s*\#/); next if ($l =~ /^\s*$/); $l = substr($l, index($l, "'")+1); $l = substr($l, index($l, "'")+1); my @line = split(" ", $l); push @x, $line[0]; push @val, $line[1]; push @err, $line[2] || 0; push @fth, $line[3] || 0; }; Error("Plot aborted. You only selected one fit."), return 1 unless $#x; if ($log_params{param} =~ /Statistical/) { Ifeffit::put_array("l___og.1", \@x); if ($log_params{prefer} eq 'rfactor') { $param = "R-factor"; Ifeffit::put_array("l___og.2", \@val); } elsif ($log_params{prefer} eq 'chinu') { $param = "reduced chi-square"; Ifeffit::put_array("l___og.2", \@err); } else { $param = "chi-square"; Ifeffit::put_array("l___og.2", \@fth); }; my $message = "l___og.1, l___og.2, title=\"Report on $param\", "; $message .= "xlabel=\"Figure of merit\", ylabel=\"$param\", "; $message .= "key=$param, style=points3, markersize=4, color=$config{plot}{c0}"; $message .= ", ymin=0" if $log_params{zero}; $message = wrap("newplot(", " ", $message) . ")\n"; $paths{gsd} -> dispose($message, $dmode); } else { Ifeffit::put_array("l___og.1", \@x); Ifeffit::put_array("l___og.2", \@val); Ifeffit::put_array("l___og.3", \@err); my $message = "l___og.1, l___og.2, dy=l___og.3, title=\"Report on $param\", "; $message .= "xlabel=\"Figure of merit\", ylabel=\"$param\", "; $message .= "key=$param, style=points16, color=$config{plot}{c0}"; $message .= ", ymin=0" if $log_params{zero}; $message = wrap("newplot(", " ", $message) . ")\n"; $paths{gsd} -> dispose($message, $dmode); }; #$paths{gsd} -> dispose("plot(style=line)\n", $dmode); }; Echo("Plotted $param"); return 0; }; sub logview_quick_summary { $widgets{log_select}->invoke unless ($widgets{loglistbox}->selectionGet); $notes{messages} -> delete(qw(1.0 end)); foreach my $l ($widgets{loglistbox}->selectionGet) { my $data = Ifeffit::ArtemisLog->new($widgets{loglistbox}->infoData($l)); my $was_sum = grep {/Fitting was not performed./} ($data->get('warnings')); ## header $notes{messages} -> insert('end', "Project title : " . $data -> get('Project title') . "\n"); $notes{messages} -> insert('end', "Comment : " . $data -> get('Comment') . "\n"); $notes{messages} -> insert('end', "Figure of merit : " . $data -> get('Figure of merit') . "\n"); ## statistics $notes{messages} -> insert('end', $data->stats) unless $was_sum; ## guesses $notes{messages} -> insert('end', $data->guess); ## restraints $notes{messages} -> insert('end', $data->restraint); ## separator $notes{messages} -> insert('end', $/ . "=*=" x 20 . $/ x 2); undef $data; }; $notes{messages} -> yviewMoveto(0); $top -> update; raise_palette('messages') unless $_[2]; }; ## show the latest fit if this is the head of a branch sub logview_show_fom { my $data = $paths{$current}->data; my $which = (($paths{$current}->type eq 'fit') and $paths{$current}->get('parent')) ? $current : $paths{$data.".0"}->get('thisfit'); Echo("The figure of merit for \"" . $paths{$which}->descriptor . "\" is " . $paths{$which}->get('value')) } sub logview_change_fom { logview_change_fit_property("fom"); }; sub logview_change_comment { logview_change_fit_property("comment"); }; sub logview_change_fit_property { ## before doing this, shift anchor from head of fit branch to latest my $data = $paths{$current}->data; my $which = (($paths{$current}->type eq 'fit') and $paths{$current}->get('parent')) ? $current : $paths{$data.".0"}->get('thisfit'); $list->anchorSet($which); &display_properties; $top -> update; ## set some variables based on what's being changed my ($long, $lclong, $old) = (q{}, q{}, q{}); SW: { ($_[0] eq 'fom') and do { $long = "Figure of merit"; $lclong = lc($long); $old = $paths{$current}->get('value'); last SW; }; ($_[0] eq 'comment') and do { $long = "Comment"; $lclong = lc($long); last SW; }; }; my $new = $old; my $label = "$long for \"" . $paths{$current}->short_descriptor . "\": "; my $dialog = get_string($dmode, $label, \$new); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Not changing the $lclong for \"".$paths{$current}->short_descriptor."\""), return if ($new eq $old); my @parts = split(/\./, $current); foreach my $d (&every_data) { my $key = "$d.0.$parts[2]"; next unless $list->info('exists', $key); $paths{$key}->make(value=>$new); }; ## need to make the change permanent by altering the log file my $folder = $paths{$current}->get('folder'); my $log = File::Spec->catfile($project_folder, 'fits', $folder, 'log'); do { local $/ = undef; local $| = 1; open L, $log; my $contents = <L>; close L; $contents =~ s/($long\s*:).*\n/$1 $new\n/; open L, ">".$log; print L $contents; close L; }; project_state(0); Echo("Changed $lclong for \"" . $paths{$current}->descriptor . "\" to \'$new\'"); }; ## show the latest fit if this is the head of a branch sub logview_show_comment { my $data = $paths{$current}->data; my $which = (($paths{$current}->type eq 'fit') and $paths{$current}->get('parent')) ? $current : $paths{$data.".0"}->get('thisfit'); my $log = $_[1] || File::Spec->catfile($project_folder, "fits", $paths{$which}->get('folder'), "log" ); my $logfile = Ifeffit::ArtemisLog -> new($log); Echo("Comment for \"" . $paths{$which}->descriptor . "\" : " . $logfile->get('Comment') ) } ### some subs for managing the fit branches in the Data and Paths List sub rename_fit { ## before doing this, shift anchor from head of fit branch to latest if (($paths{$current}->type eq 'fit') and (not $paths{$current}->get('parent')) and ($paths{$current}->get('thisfit'))) { # this keeps it from # plotzing when writing a # script without actually # running display_page($paths{$current}->get('thisfit')); }; $top -> update; my $old = $paths{$current}->get('lab'); my $new = $old; my $label = "Rename \"" . $paths{$current}->short_descriptor . "\" to: "; my $dialog = get_string($dmode, $label, \$new, \@rename_buffer); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Not changing the name of \"".$paths{$current}->short_descriptor."\""), return if ($new eq $old); $new =~ s{[\"\']}{}g; project_state(0); push @rename_buffer, $new; my @parts = split(/\./, $current); foreach my $d (&every_data) { my $key = "$d.0.$parts[2]"; next unless $list->info('exists', $key); $paths{$key}->make(lab=>$new); $list -> itemConfigure($key, 0, -text=>$new); }; Echo("Renamed for \'$old\' to \'$new\'"); ## --- touch the label file my $file = File::Spec->catfile($project_folder, "fits", $paths{$current}->get('folder'), "label"); open L, ">".$file; print L $new; close L; populate_logview if ($current_canvas eq 'logview'); }; sub hide_fit { ## before doing this, shift anchor from head of fit branch to latest if (($paths{$current}->type eq 'fit') and (not $paths{$current}->get('parent')) and ($paths{$current}->get('thisfit'))) { # this keeps it from # plotzing when writing a # script without actually # running &display_page($paths{$current}->get('thisfit')); }; $top -> update; ## need to hide this fit in other data sets as well. my @parts = split(/\./, $current); Echo("Hiding ".$paths{$current}->get('lab')); foreach my $d (&every_data) { my $key = "$d.0.$parts[2]"; next unless $list->info('exists', $key); $list -> selectionClear($key); $list -> hide('entry', $key); $list -> itemConfigure($d.".0", 0, -style=>$list_styles{hidden}); }; &keyboard_up; &populate_logview; }; sub hide_selected_fits { my $anchor = $list->info('anchor') || 'data0'; foreach my $p ($list->info('selection')) { next unless (($paths{$p}->type eq 'fit') and $paths{$p}->get('parent')); my @parts = split(/\./, $p); foreach my $d (&every_data) { my $key = "$d.0.$parts[2]"; next unless $list->info('exists', $key); $list -> selectionClear($key); $list -> hide('entry', $key); $list -> itemConfigure($d.".0", 0, -style=>$list_styles{hidden}); }; }; if (($paths{$anchor}->type eq 'fit') and $paths{$anchor}->get('parent')) { my $pa = $paths{$anchor}->get('parent'); &display_page($pa); }; Echo("Hid selected fits."); }; sub show_fits { foreach my $p (keys %paths) { next unless (($paths{$p}->type eq 'fit') and $paths{$p}->get('parent')); next unless ($list->info('hidden', $p)); $list -> show('entry', $p); $list -> itemConfigure($paths{$p}->get('parent'), 0, -style=>$list_styles{enabled}); }; my $anchor = $list->info('anchor') || 'data0'; &populate_logview if ($paths{$anchor}->type eq 'fit'); Echo("Showing all fits."); }; sub discard_fit { my $solo = $_[0]; my $which = $_[0] || $current; unless ($solo) { ## before doing this, shift anchor from head of fit branch to latest if (($paths{$which}->type eq 'fit') and (not $paths{$which}->get('parent')) and ($paths{$which}->get('thisfit'))) { # this keeps it from # plotzing when writing a # script without actually # running &display_page($paths{$which}->get('thisfit')); }; $top -> update; $which = $current; }; ## this could have already been deleted if this is called as part of ## delete selected or delete all return unless exists $paths{$which}; ##Echo($paths{$which}->descriptor . " is not a fit."), return unless (($paths{$which}->type eq 'fit') and $paths{$which}->get('parent')); ## need to get some info while the object still exists ... my $this_count = (split(/\./, $which))[2]; my $folder = File::Spec->catfile($project_folder, "fits", $paths{$which}->get('folder')); my $above = $list->info('prev', $which); my $was = $paths{$which}->descriptor; foreach my $d (&every_data) { my $this = $d . ".0." . $this_count; ## repoint thisfit in the head fit object if it pointed at this one next unless exists $paths{$this}; my $parent = $paths{$this}->parent; if ($paths{$parent}->get('thisfit') eq $this) { my $prev = $list->info('prev', $this); if (($paths{$prev}->type eq 'fit') and $paths{$prev}->get('parent')) { $paths{$parent}->make(thisfit=>$prev); } else { $paths{$parent}->make(thisfit=>0); }; }; ## erase these data from Ifeffit my $group = $paths{$this}->get('group'); $paths{$this}->dispose("erase \@group $group\n", $dmode); ## undef the object delete $paths{$this}; ## remove the DPL entry $list->delete('entry', $this); }; ## delete the fit folder rmtree($folder,0,0) if -d $folder; ## reset fit_count if it was the latest if ($fit{count} == $this_count+1) { --$fit{count}; foreach my $d (&every_data) { ## what about Sum? if (not exists $fit{recent}) { $list -> entryconfigure($d.".0", -text=>"Fit"); } elsif ($fit{recent} eq 'fit') { $list -> entryconfigure($d.".0", -text=>"Fit"); } else { $list -> entryconfigure($d.".0", -text=>"Sum"); }; ##$list -> entryconfigure($d.".0", -text=>"Fit [$fit{count}]"); }; }; return if $solo; ## and finally, redisplay the newly anchored list entry &display_page($above); project_state(0); Echo("Discarded \"$was\"."); }; sub discard_selected_fits { my $data = $paths{$current}->data; foreach my $f ($list->info('selection')) { next unless (($paths{$f}->type eq 'fit') and $paths{$f}->get('parent')); discard_fit($f); }; &display_page($data); project_state(0); Echo("Discarded selected fits."); }; sub discard_all_fits { my $data = $paths{$current}->data; my @list = sort(keys %paths); foreach my $f (@list) { next unless exists $paths{$f}; next unless (($paths{$f}->type eq 'fit') and $paths{$f}->get('parent')); discard_fit($f); }; foreach my $d (&every_data) { ## what about Sum? $list -> entryconfigure($d.".0", -text=>"Fit"); }; #$fit{new} = 1; #$fit{count} = 0; #$fit{count_full} = 0; %fit = (index=>1, count=>0, count_full=>0, new=>1, label=>"", comment=>"", fom=>0); &display_page($data); project_state(0); Echo("Discarded all fits."); }; sub save_fit { my ($suff, $space) = @_; my $kind = "Fit"; ($kind = "Residual") if ($suff eq 'res'); ($kind = "Background") if ($suff eq 'bkg'); my $sp = $space; ($sp = "R") if ($sp =~ /[rR]/); my $data = $paths{$current}->data; ## use the latest fit unless this is a fit and not the head of the ## fit branch my $to_save = (($paths{$current}->type eq 'fit') and $paths{$current}->get('parent')) ? $current : $paths{$data.".0"}->get('thisfit'); my $init = $paths{$to_save}->descriptor; $init =~ s/[.:@&\/\\ ]+/_/g; ## take care that file to save exists... my $data_file = File::Spec->catfile($project_folder, "fits", $paths{$to_save}->get('folder'), join(".",$data,$suff)); Error("There is no $kind file for \"".$paths{$data}->descriptor."\""), return unless (-e $data_file); ## get the file name to save to my $save_file = $top -> getSaveFile(-filetypes=>[["$kind files", ".$suff"], ['All Files', '*'],], ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>$init."_$space.".$suff, -initialdir=> $current_data_dir || cwd, -title => "Artemis: Save $kind"); return unless ($save_file); Echo("Saving $kind in $sp for \"" . $paths{$to_save}->descriptor . "\" ..."); my $first = "# $kind in $sp for \"" . $paths{$to_save}->descriptor . "\"\n"; my $to = File::Spec->catfile($project_folder, "tmp", "outfile"); my $header_file = File::Spec->catfile($project_folder, "fits", $paths{$to_save}->get('folder'), "header.".$data); if (lc($space) eq 'k') { open O, ">".$to; print O $first; do { # cat the header and the data local $| = 1; local $/ = undef; if (-e $header_file) { open H, $header_file; print O <H>; close H; }; open D, $data_file; print O <D>; close D; }; close O; } elsif ($space =~ /[qr]/i) { my $group = $paths{$to_save}->get('group'); $group =~ s/fit/$suff/; my $command = ""; ## read in this file my $infile = $paths{$to_save}->get('fitfile'); $infile = substr($infile, 0, -3) . $suff; $command .= "read_data(file=\"$infile\",\n type=chi, group=$group)\n"; ## FT this array my $string = "($group.chi, k=$group.k, "; foreach (qw(kmin kmax dk kwindow)) { $string .= "$_=" . $paths{$data}->get($_) . ", "; }; $string .= "kweight=" . $plot_features{kweight} . ", "; $string .= "rmax_out=" . $plot_features{rmax_out} . ", "; if ($paths{$data}->get('pcpath') ne "None") { my $pcp = $paths{$paths{$data}->get('pcpath')}->('fit_index'); $string .= "pc_feff_path=$pcp, "; }; $string =~ s/, $/\)\n/; $string = wrap("fftf", " ", $string); $command .= $string; ## do bft for 1 space if (lc($space) eq 'q') { my $string = "(real=$group.chir_re, imag=$group.chir_im, "; foreach (qw(rmin rmax dr rwindow)) { $string .= "$_=" . $paths{$data}->get($_) . ", "; }; $string =~ s/, $/\)\n/; $string = wrap("fftr", " ", $string); $command .= $string; ## write it to the tmp/ space $command .= "\nwrite_data(file=$to,\n label=\"q chiq_re chiq_im chiq_mag chiq_pha\",\n $group.q, $group.chiq_re, $group.chiq_im, $group.chiq_mag, $group.chiq_pha)\n"; } else { ## write it to the tmp/ space $command .= "\nwrite_data(file=$to,\n label=\"r chir_re chir_im chir_mag chir_pha\",\n $group.r, $group.chir_re, $group.chir_im, $group.chir_mag, $group.chir_pha)\n"; } $paths{$to_save}->dispose($command, $dmode); do { # cat the header and the data local $| = 1; local $/ = undef; open D, $to; my $d = <D>; close D; open O, ">".$to; print O $first; if (-e $header_file) { open H, $header_file; print O <H>; close H; }; print O $d }; close O; }; move($to, $save_file); #unlink $to if (-e $to); ## finally, reset current_data_dir my ($name, $pth, $suffix) = fileparse($save_file); $current_data_dir = $pth; Echo("Saved $save_file"); }; sub logview_restore_model { ## the argument is either the entry number from the list on the log ## viewer page (when called from the log viewer) or the id of the ## currently anchored path (when called from the menubar) my $which = (defined $_[0]) ? $_[0] : $paths{$current}; my $this; # this will be used to set the thisfit if (ref($which) =~ /Ifeffit/) { # property of the fit heads $this = $which->get('id'); } else { foreach (keys %paths) { next unless ($paths{$_}->type eq 'fit'); next unless $paths{$_}->get('parent'); my $lv = dirname($widgets{loglistbox} -> info('data', $which)); my $ft = File::Spec->catfile($project_folder, 'fits', $paths{$_}->get('folder')); next unless same_directory($lv, $ft); $this = $_; }; }; my $from = (ref($which) =~ /Ifeffit/) ? File::Spec->catfile($project_folder, 'fits', $which->get('folder'), 'description') : File::Spec->catfile(dirname($widgets{loglistbox} -> info('data', $which)), 'description'); my $to = File::Spec->catfile($project_folder, 'descriptions', 'artemis'); my $label = (ref($which) =~ /Ifeffit/) ? $which->get('lab') : $widgets{loglistbox} -> entrycget($which, '-text'); ## need to compare from and to, bail if the requested model is the current Error("\"$label\" is the current fitting model. Restore aborted."), return if compare($from,$to) == 0; $top -> Busy; Echo("Restoring fitting model from \"$label\" ..."); ##@-fp-@ my $bnfr = basename($from); ##@-fp-@ my $fp_exists = (-e File::Spec->catfile($bnfr, "...fp")); ##@-fp-@ if ($fp_exists) { ##@-fp-@ my $is_ok = compare_fingerprint(File::Spec->catfile($bnfr, "...fp"), ##@-fp-@ File::Spec->catfile($bnfr, "artemis")); ##@-fp-@ unless ($is_ok) { ##@-fp-@ my $dialog = ##@-fp-@ $top -> Dialog(-bitmap => 'warning', ##@-fp-@ -text => "The fingerprint of the description file for the selected model has changed. This could indicate that this project file has been tampered with. It may be unsafe to continue reading this project file.", ##@-fp-@ -title => 'Artemis: Possibly tainted project file...', ##@-fp-@ -buttons => [qw/Continue Abort/], ##@-fp-@ -default_button => 'Abort', ##@-fp-@ -popover => 'cursor'); ##@-fp-@ &posted_Dialog; ##@-fp-@ my $response = $dialog->Show(); ##@-fp-@ if ($response eq 'Abort') { ##@-fp-@ Echo("Restoring fitting model from \"$label\" ... aborted!"); ##@-fp-@ $top -> Unbusy; ##@-fp-@ return; ##@-fp-@ }; ##@-fp-@ }; ##@-fp-@ }; ## copy this fit's description to the description folder Error("Uh oh! Something went wrong backing up the old description file."), return unless copy($to, File::Spec->catfile($project_folder, 'descriptions', 'artemis.bak')); Error("Uh oh! Something went wrong copying the description file for \"$label\"."), return unless copy($from, $to); ## save the journal open J, ">".File::Spec->catfile($project_folder, "descriptions", "journal.artemis"); print J $notes{journal}->get(qw(1.0 end)); close J; ## discard this fit my $save_project_name = $project_name; delete_project(1); $project_name = $save_project_name; ## read in the description now in the description folder open_project($to); foreach (keys %paths) { next unless ($paths{$_}->type eq 'fit'); next if $paths{$_}->get('parent'); $paths{$_} -> make(thisfit=>$this); }; $widgets{log_current} -> configure(-text=>$paths{$this}->get('lab')); project_state(0); $top -> Unbusy; Echo("Restoring fitting model from \"$label\" ... done!"); }; sub display_warnings { my $thisfit = $paths{$current}->get('parent') ? $current : $paths{$current}->get('thisfit'); my $warnings_file = File::Spec->catfile($project_folder, "fits", $paths{$thisfit}->get('folder'), 'warnings'); Error("There is no warnings file for this fit"), return unless (-e $warnings_file); display_file('file', $warnings_file) }; ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/CHANGES.old.3��������������������������������������������������������0000644�0001750�0001750�00000031766�10306155736�017451� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change log for Artemis | | http://leonardo.phys.washington.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | ravel@phys.washington.edu | +--------------------------------------------------------------+ Begin change log for version numbers starting at 0.5. See CHANGES.1 for earlier versions whose version numbers were the same as release dates. Mar 6 2003 to Mar 27 2003 -- version 0.5.008 * made it so you could export a path before doing a fit * fixed a typo preventing the saving of the bkg data * "skip" is now a choice (along with guess, set, def) for defining a parameter. a skip is one you want to keep but do not want to appear in any way in the ifeffit script * including a path in a fit via the intrp menu does not redisplay the intrp display * for adding a path via the intrp menus, can now choose to just add or add + jump-to. * GSD page now displays correctly when the math expression right click menu is used to define the first parameter * weed out repeatedly defined parameters before reporting on error bars and correlations * added little up and down buttons for re-ordering the list of gds parameters * allow user to save multi-column data file for all selected paths * use labels rather than groups names when saving paths to files * in after-fit results palette, write the paths in a less surprising order * slightly more sensible behavior for state of certain save cascades in file menu * in the Paths tree, moved fit, bkg, and resid to branch positions underneath the data. This will be handy when multiple data set fits come about. * popup contextual menus by C-Mouse-3 or Mouse-2 clicking on a list entry * allow renaming data, feff, and paths * implemented get_string from echo area as in athena. use it for renaming and for getting an R value for excluding/deleting paths * fixed a bug plotting paths in k-space before a fit * changes to how plot keys are generated to reflect new ability to change names Feb 7 2003 to Feb 28 2003 -- version 0.5.007 * Clicking mouse-3 on a list entry changes the anchor to that entry and changes the display to the entry but does not change the selection. * fixed a bug in deleting a project * fixed a bug in right clicking on an empty path parameter entry box * small change to how command line args are handled so that fully resolved path finds its way into the MRU Jan 16 2003 to Jan 28 2003 -- version 0.5.006 * implemented the same configuration scheme using tied hashes as in the recent release of athena * implemented a similar MRU scheme as in the recent release of athena Jan 9 2003 -- version 0.5.005 * very minor (and incomplete) changes to how rcfiles are read when the prograam starts. Dec 2 2002 to Dec 13 2002 -- version 0.5.004 * added a "browse" button to the files palette * added a window_multiplier to the plot parameters from the rc file. This specifies the height of the window function relative to the data. * added a view path file option to the intrp pop-up menu * removed delay in displaying the dialog for editing math expressions for many paths * fixed a problem computing the window function for chi(k) plots for different k-weights * added an option to the GDS menu to "reset" all variables, which means to use the initial guesses for plotting and showing Nov 14 2002 to Nov 20 2002 -- version 0.5.003 * fixed a bug in parameter verifier which failed to noticed parameters used that were not defined in the case where no parameters were defined. * changed some of the default operational parameter values * take care to mark guesses for updating when reading in a template * if previous fit attempt generated error messages, clear those messages from the files palette before running the current fit. * deal with chi(k) data files that are not on a uniform grid * do something sensible if "feff.bin" is selected for a feff calc rather than "feff.inp" Oct 25 2002 to Nov 5 2002 -- version 0.5.002 * had to disable truncation of residual arrays to fitting range for this version to avoid a problem I don't yet understand with Ifeffit.pm's put::array(). Instead, I am replacing points outside the fit range with 0 or very small numbers. * use Config::IniFiles (big changes inside, nothing visible -- I hope -- to the user) * allow non-integer degeneracies * many changes to the bookkeeping issues surrounding paths. developed a new scheme for assigning and keeping track of path indeces (i.e. the index for the path and fit commands). this new scheme is independent both of the N in feffNNNN, of the location of the path in the list, and of the HList id of the entry. this has solved numerous problems related to deleting paths and deleting feff calculations. it also continues and strengthens the solution to the vanishing-first-path problem mentioned below. * use the sub from the old Ifeffit::IO for converting a list of indeces like (3,1,14,5,15,2,13,7,8,6,12) to "1-3,5-8,12-15" * added MUCH more information to the results palette. this makes it resemble much more closely a proper log file, á la feffit.log * added some code so that when a project is read in that has the old pcelem/pcedge buglet, the value for pcedge is interpreted and used to set pcelem and pcedge. * added a legend to the feff page explaining the colors in the intrp box * resolved an ambiguity as to what value of a parameter should be used when plotting a path or doing an ff2chi. in short, Artemis now keeps track of whether a parameter has been altered. if it has, the new value in the widget is used, if not the value in ifeffit's memory is used (if it exists) so that guesses and defs have the most up-to-date values. the flags marking an edited parameter are unset whenever a plot, fit, or ff2chi happens. * fixed a bug which triggered a spurious error message for a pathparam or set/def math expression which started with a minus sign * include a check to compare the number of guess parameters to 2*deltak*deltr/pi. Generate an error message and refuse to fit if bigger. * corrected some internal problems which prevented duplicated paths, either by cloning or by re-reading the same feffNNNN.dat file. * improved the scheme by which the labels displayed in the path list are assigned to feff paths. * a potentially fragile change -- changed some details about how projects get written out and read in to accomodate the changes related to replicated paths. I have made an effort to correct prior project files, but there may still be issues. * new additions to the hints file * fixed a couple problems determining paths to files, one related to feffNNNN.dat files, one related to the default project file name * protect label path param with quotes * added a query to the Data menu to compute the number of independent points using Nyquist + 0. * display top of paths list after a fit or ff2chi * the right click on word in a path param math expression would not correctly add a new entry to the GDS list. this is fixed. * fixed palette so the big text boxes resize correctly as the window is resized * new scheme for labeling paths in the plot: F/NNNN where F is the feff index and NNNN is from feffNNNN.dat. If the path is duplicated, then the key is F/NNNN:D where D is the duplication index. * correctly update titles when switching data files * use data file name rather than "Data" in the path list and as the plot key. also use this when constructing suggested filenames for save_data. * keyboard plotting shortcuts C-p k, C-p r, and C-p q * C-a and C-u for selecting/deselecting all paths and data for plotting * in intrp box, pathlines change color as mouse passes over. also added menu functionality to all lines in the box. the header pops up a menu that replaces the View file buttons, lines that correspond to paths in the paths list pop up the old menu, lines that correspond to feffNNNN.dat files that exist but have not been read in pop up a menu for adding that path, lines that correspond to feffNNNN.dat files that do not exist (in the -e sense) pop up a disabled menu that says just that * removed the View buttons from the feff page, added a view cascade to the Feff menu * some cosmetic changes to main page and path page * added edge energy to intrp header * save central atom and edge (determined during intrp) to feff object, use these to set PC parameters for the data object * do PC FTs using the full phase shift from a selected path. the menu for selecting the is kept up to date each time the data page is displayed * intrp pop-up menu now allows you to select/deselect the path under the cursor for plotting * changed text of include checkbutton to contain the path lable from the paths list Sep 27 2002 to Oct 24 2002 -- version 0.5.001 * broke source code up into manageable bits * changed background color to antiquewhite3 and 2 to distinguish from Athena * changed text kmin/kmax/Rmin/Rmax to "k-range" and "R-range" to be consistent with Athena * deal with capital letters in the feff.inp filename * enclose all path/file names in quotes in read_data() and path() -- those pesky folders with spaces in their names! * added a little box for specifying the degeneracy and added the degen argument to all path() calls. also added items in the Feff menu for setting all degeneracies to 1 (a la nodegen from feffit) and resetting them to their feff-computed values * fixed a bug that prevented the data from being read into ifeffit is an Athena record was read as the data file in an Artemis project * there was a problem where the phase correction variables could get set such that the edge parameter was something like "cu k" and the element parameter was "H". I do not know if this was an artemis problem or an athena problem (I last noticed it in an artemis project that read an athena k record), but it does not seem to be there anymore * fixed the time lag when raising a palette * fixed the "vanishing first path" problem. it is VERY confusing trying to keep path indeces straight. rather than doing so, I decided to just always bring paths up to date for any plot, fit, or whatever. this is a little less efficient and fills up the ifeffit buffer with lots of repetitive stuff, but so be it. * add a button for saving ifeffit buffer to a file. also limit ifeffit buffer to 1000 lines of text. Sep 13 2002 -- version 0.5.000 * begin new versioning scheme and begin releasing Athena and Artemis together * fixed a minor problem in read_data that was giving a warning message * put version number in splashscreen * if you read in a project file, that file name/path is the default for saving a project * can now read in an Athena record -- i.e. data + the relevant opparams. a check is made to verify that it is a chi(k) record. * fixed a problem in how title lines were read from data and updated as the display changes * added some help text to the plot cards. * made plotting k^kw the default plotting option in k-space * use project_header method now in Tools.pm * Altered Tk::DirSelect to allow title and text * allow user to save all included paths in one swoop * intrp pop-up menu now allows you to delete the path under the cursor * fixed (I think) the problem with PCFTs by removing the k= argument to fftf, which triggers a bug in ifeffit in the case of PCFT (but not otherwise). (Why did I start using "k=" back on 2002.06.20?) * deleting a project did not get rid of bkg, fit, or res and it did not erase all those groups from ifeffit memory. now it does. * fixed a bug that damaged some functionality after deleting a project (it was caused by re-evaluating %temp in clear_op rather than resetting individual elements of the hash) * startup messages run faster (all done after 5.5 sec rather than 9) * made a temporary fix for an error reading templates which depended upon the selected path. * fixed a problem wherein the variable $n_gsd was reset to 0 when a project was deleted when, in fact, it should always be equal to the number of entries on the GDS page. This was causing cryptic failures reading in project files after another was deleted. * mouse wheel bindings to scrolled text boxes * most palette text boxes (not journal) are now ROText. also standard mouse-3 popup was disabled for all text boxes. * put all three plot options, fit, and ff2chi in the Plot and Data menus (i.e. all buttons are also menu items) * "Prefernces" menu is now "Settings" menu ����������horae-071~svn536/artemis_parts/CHANGES.old.4��������������������������������������������������������0000644�0001750�0001750�00000032022�10306155736�017434� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change log for Artemis | | http://leonardo.phys.washington.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | ravel@phys.washington.edu | +--------------------------------------------------------------+ Begin change log for version numbers starting at 0.6. See CHANGES.2 for the 0.5 releases. See CHANGES.1 for earlier versions whose version numbers were the same as release dates. December 2 2003 -- December ?? 2003 0.6.011 (never released, go to 0.7.000) * make all toplevels in the same class (and common with athena) so that they group in the taskbar * correct a situation where spurious path parameter math expressions may be left in Ifeffit's memory, leading to incorrect evaluation of a path (one way this might have happened was to define a pathparam math expression, evaluate the path, delete the math expression entirely, then reevaluate the path. in that case, the previous math expression would have been left in Ifeffit's memory, leading to an incorrect evaluation of that path) * added several Echo messages specific to certain actions * cloning a path now halves the degeneracy of the current and cloned paths * using the right click menus on a path parameter math expression to define a new variable on the GDS page now inserts "0" as the math expression if it is a newly created variable * the "Add a new variable" button now focusses on the name of the new variable * change the page layouts on the GDS, feff, and path views to use a frame and the packer. this gives more consistent layout on different screens/font sizes * added a Messages tab so that errors and warnings issued by Artemis have a place to go without overwirting the contents of the Files tab. * several improvements to the Edit math expression dialog * write initial guesses to the log file * made the window a bit narrower and made size of views a global parameter so it's easier for me to change * found several places where the flag for inquiring about saving the project was not being set when it should have been * when importing feff paths, the choice for importing the first N paths is now configurable * added Scott's ZnO example to the distro. removed the Pu and NiC4N4 examples * fixed a logic problem in one of the comments in the fitting script generation which misidentified a normal fit as a difference fit November 28 2003 -- December 3 2003 0.6.010 * fixed the color of the scrollbar of the prefs description * added line styles for data, fit, and parts * disable log viewer when prefs dialog is shown October 30 2003 -- November 25 2003 0.6.009 * bound &quit_artemis as the delete protocol for the main window * prompt for verification when clearing variables or converting all guesses to sets * clear the Files tab before every fit (so that warnings from previous fits aren't still reported there) * disable plot and include data buttons if discarding data brings the project down to a single data set, also toggle including of first data set if it is excluded from fit * several appearence problems uncovered in Tk 804.025 * fixed a problem contructing command string for an fft using a feff path for the phase correction * fixed a problem constructing suggested file names for res and diff output files * ask ifeffit about its limits on number of paths and such September 4 2003 -- October 27 2003 -- version 0.6.008 * fixed a problem reporting fit results when a path parameter evaluates to NaN, resulting in a string of *'s in ifeffit path report. artemis now handles this gracefully and issues an error message useful for diagnosing the problem. * when saving results to a log file, default file name is based on project file name, if it exists * made the intrp box in the APA a bit smaller * added an echo bar message to the "Reset all variables" option in the GDS menu * added an echo area message for mouse-over in intrp box * Clicking the "include path" button now issues an echo area message. * Can now specify a path to be ifeffit's current path so that after the fit the def parameters are evaluated in terms of that path. This info is saved to the project file. * Moved the "Show" submenu from Edit to it's own menu. * Plot running r-factors in k, R, or q. Put a cascade in the Data menu. * Log viewing utility, with reports and plots + averages and Einstein fits. In Edit menu. * added an xbm icon so the unix windowmanager toolbars/panels/icon boxes/docks/whatever have something pretty to display * post explanation of problem when a fit is aborted due to parenthesis mismatch * can now convert all guesses to sets in GDS menu * disable right click menus for the column heads on the GDS view * modified many keyboard shortcuts to align more closely with common UI choices, e.g. C-o for open data, C-p for print, and so on. zoom is now C-= and unzoom is now C--. The key chains for plotting in k, R, or q are now C-; k, C-; r, and C-; q (i.e. control-semicolon) * grab previous and grab next in GDS right click menu * projectbar underneath menu bar for displaying path+name of current project + configuration option for displaying file, project title, or nothing * closing project now asks if you want to save before closing. * right click to define a new param with Stay option, vhanges view on GDS grid without showing GDS grid. also do an update before moving when clicking the "Add a parameter" button. * split path() commands into separate lines for each path parameter. this helps to avoid very long lines caused by long file names and/or long math expressions * include error checking for -- number of paths used -- number of variables used * deal with upper/lower case feffnnnn.dat file names. this is an issue when transferring a project between windows and unix * fixed bug where a null paths entry would be created if the pcpath parameter for a data group points at a nonexistant path * fixed a bug where a fit would abort if a path for a data set NOT included in the fit does not exist * added the ability to delete data sets (but not the first one -- use change data, instead) June 20 2003 -- August 20 2003 -- version 0.6.007 * save and restore plot features in project file * handle Mac terminated files transparently * handle long filenames transparently * added a right click menu to the numbers on the GDS view with the following two features + a way to clear that variable * added a way to move GDS params up and down the list more flexibly than the little up and down buttons * added a way to ask Artemis where a parameter is used * can now choose which data set to plot once fit is finished * fixed a problem managing guess variables that lead to inconsistent fit results. the problem was an erase() line that was too long for ifeffit. the solution was to break it up into many shorter erase()'s * difference fitting is implemented. the diff spectrum can be made from an arbitrary set of paths. * preferences implemented * can now restore default values for operational params * added a feature for automated generation of parameters. it's not super-brilliant, but it should give a decent starting point, particularly for first shell fits. * fixed a bug counting data sets in an MDS fit and some data sets are excluded from the fit. * figured out how to explicitly set backpage and inactive colors in the NoteBook widget * added a dialog at read data time asking if this is to be a multiple data set fit or a change of data sets. renew data in the Data menu circumvents this * fixed a bug where title lines get lost when a data set was changed * when changing paths to feff, update the headers, reff, etc for each path + fix a bug when on feff view when changing paths June 18 2003 -- June 19 2003 -- version 0.6.006 * Fixed a bug handling the is_rec flag * perl/Tk 804.024 is pickier that earlier versions about minus signs in front of method arguments, such as width and height, so put in the dash wherever needed May 24 2003 -- June 16 2003 -- version 0.6.005 * Fixed bugs in save_all_paths and save_selected * better column labels (short_descriptor method) and title lines for save_selected. also use plotting k-weight for r and q * fixed major problems in saving column data for individual groups. also, data in r or q is now saved using the current k-weight for plotting * also use plotting k-weight for save_all_paths * fixed a bug identifying the parent in the situation where the include path menu is used while the feff calcualtion is current * added dphase to the path parameters list * added $config{meta}{extpp} and the "extended path parameters" (dpahse and (k|amp|phase)_array). by default, the extended pps are hidden. when the config variable is true, they are unhidden and added to the end of the list. a checkbutton is in the paths menu for unhiding them. when hidden, they are not used in the fit * Now give the user the option of carrying on even if certain errors are found in the math expressions. This is a modal dialog box: Continue or Abort. * fixed problem in Project Assistant where the same feff calc could not be imported for more than one data set (which is useful for a multiple-temperature fit) * removed Control-c keyseq, replaced it with Control-period * allow restraints to be defined on the GDS page and use them as such in the fit. (all restraints are applied to the final data_set) Added an example of using a restraint to the tarball. * put epsilon_k on the data view. put an item in the data menu for reporting epsilon_k * allow saving selected as k-weighted chi(k) * erase delta_ scalars before the fit * added some more options to the right click menu for words in the path parameter math expressions. added skip + the option not to jump to the GDS view * verify that an data file for import is actually a data file * fixed a bug where athena chi(k) records were only read correctly as the first data set * try to make sure that the plot options have sensible values * constrain the fitting space variable to be the same for every data set (like cormin) * added a right click menu for most op params * added a "Save as ..." to the file menu. Made Control-s save without prompting if a default project filename already exists. Project saving now writes a .bak backup file. May 2 2003 -- May 18 2003 -- version 0.6.004 * use features of ifeffit 1.0077 * refuse to run without Ifeffit 1.0077 or higher installed * new syntax for multiple k weight fits * fix a minor bug in project saving (only save titles for data groups) * make use of the list of ill-posed variables reported by ifeffit when writing results of a fit * fixed a bug displaying keys containing commas (by enclosing the key string in quotes) * report reff+dr for each path in the results * fixed a bug where skip variables were not saved to the project file * made foreground text of anchored, unincluded paths the brownish color rather than the black * do a simple check of math expressions to verify that parens match * reporsition Data and Paths list when a new data file is imported April 24 2003 -- May 2 2003 -- version 0.6.003 * add a confirmation dialog to project deletion. also move the delete project choice farther away from the save project in the File menu * check that files are writable before writing * fixed a bug in path selection where the selection rule was not sticking to the current feff calc in situations where that makes sense. April 22 2003 -- April 23 2003 -- version 0.6.002 * move rc and mru files to the .horae directory * fixed a bug whereby the first path may be assigned index=0 * fixed a bug involving the C-n (rename_this) keyboard shortcut when the shortcut is done on a feff calculation * fixed a bug regarding how titles get saved to project files * exclude a few data-group parameters from the project file, one of which was causing trouble in the Safe box evaluation of the parameter array when the project was read in April 21 2003 -- version 0.6.001 * Multiple data sets + many changes to accommodate this * multiple k-weights * Artemis Project Assistent * removed templates (see version 2002.08.19) * report Nidp in echo area whenever kmin,kmax,rmin,rmax are changed * fixed a bug in up/down buttons and skip variables * always compute residual in k-space * fixed a bug running ff2chi which resulted in bad low-r Fourier components * changed layout of widgets controlling the plotting options, also make widgets for plotting k-weight separate from fitting k-weight ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/record.pl������������������������������������������������������������0000644�0001750�0001750�00000032604�10356312626�017341� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### record description subsystem ###=================================================================== sub read_record { my $file = $_[0]; open PROJ, $file or die "could not open $file as a project file\n"; my $cpt = new Safe; use vars qw($old_path @args @strings @journal @plot_features @parameter); my $from_version = 0; while (<PROJ>) { if (/^\s*\#\s*Artemis project/) { my @list = split(" ",$_); $from_version = $list[$#list]; @list = split(/\./, $from_version); $from_version = $#list ? $list[0] . "." . $list[1] . $list[2] : "DR".$list[0]; $from_version =~ s/rc//; next; }; next if (/^\s*\#/); next if (/^\s*$/); SWITCH: { (/^\@parameter/) and do { @ {$cpt->varglob('parameter')} = $cpt->reval($_); @parameter = @ {$cpt->varglob('parameter')}; push @gds, Ifeffit::Parameter->new(name => $parameter[0], type => $parameter[1], mathexp => $parameter[2], note => $parameter[3], autonote => $parameter[4], ); $gds[$#gds]->make(bestfit => $parameter[2]) if ($parameter[1] eq 'guess'); last SWITCH; }; (/^\@journal/) and do { ## as of 0.7.004 the journal is saved in a file separate from ## the description file. so this block is merely to read the ## journal from the project file from before 0.7.004 @ {$cpt->varglob('journal')} = $cpt->reval($_); @journal = @ {$cpt->varglob('journal')}; $notes{journal} -> delete(qw(1.0 end)); foreach (@journal) { $notes{journal} -> insert('end', $_."\n"); }; open J, ">".File::Spec->catfile($project_folder, "descriptions", "journal.artemis"); map { print J $_, $/ } (@journal); print J $/; close J; last SWITCH; }; (/^\%plot_features/) and do { % {$cpt->varglob('plot_features')} = $cpt->reval($_); while (my ($k, $v) = each % {$cpt->varglob('plot_features')}) { $plot_features{$k} = $v; }; last SWITCH; }; (/^\@extra/) and do { @ {$cpt->varglob('extra')} = $cpt->reval($_); my @this = @ {$cpt->varglob('extra')}; @extra[0..6] = @this[0..6]; foreach (7 .. $#this) { $extra[$_]->[1] = $this[$_]->[0]; $extra[$_]->[2] = $this[$_]->[1]; }; #{ no warnings; # print join(" ", @extra), $/;}; last SWITCH; }; (/^\%props/) and do { % {$cpt->varglob('props')} = $cpt->reval($_); while (my ($k, $v) = each % {$cpt->varglob('props')}) { next if ($k eq 'Environment'); next if ($k eq 'Project location'); next if ($k eq 'Information content'); $props{$k} = $v; }; last SWITCH; }; (/^\$old_path/) and do { $ {$cpt->varglob('old_path')} = $cpt->reval($_); $old_path = $ {$cpt->varglob('old_path')}; @args = (); @strings = (); last SWITCH; }; (/^\@args/) and do { @ {$cpt->varglob('args')} = $cpt->reval($_); @args = @ {$cpt->varglob('args')}; last SWITCH; }; (/^\@strings/) and do { @ {$cpt->varglob('strings')} = $cpt->reval($_); @strings = @ {$cpt->varglob('strings')}; last SWITCH; }; (/^\[record\]/) and do { last SWITCH unless @args; &read_path(\$old_path, \@args, \@strings); last SWITCH; }; }; }; close PROJ; return $from_version; }; sub read_record_on_windows { my $file = $_[0]; open PROJ, $file or die "could not open $file as a project file\n"; my $cpt = new Safe; use vars qw($old_path @args @strings @journal @plot_features @parameter %foo); my $from_version = 0; while (<PROJ>) { if (/^\s*\#\s*Artemis project/) { my @list = split(" ",$_); $from_version = $list[$#list]; @list = split(/\./, $from_version); $from_version = $#list ? $list[0] . "." . $list[1] . $list[2] : "DR".$list[0]; $from_version =~ s/rc//; next; }; next if (/^\s*\#/); next if (/^\s*$/); SWITCH: { (/^\@parameter/) and do { eval $_; push @gds, Ifeffit::Parameter->new(name => $parameter[0], type => $parameter[1], mathexp => $parameter[2], note => $parameter[3], autonote => $parameter[4], ); $gds[$#gds]->make(bestfit => $parameter[2]) if ($parameter[1] eq 'guess'); last SWITCH; }; (/^\@journal/) and do { ## as of 0.7.004 the journal is saved in a file separate from ## the description file. so this block is merely to read the ## journal from the project file from before 0.7.004 eval $_; $notes{journal} -> delete(qw(1.0 end)); foreach (@journal) { $notes{journal} -> insert('end', $_."\n"); }; open J, ">".File::Spec->catfile($project_folder, "descriptions", "journal.artemis"); map { print J $_, $/ } (@journal); print J $/; close J; last SWITCH; }; (/^\%plot_features/) and do { (my $this = $_) =~ s/^\%plot_features/\%foo/; eval $this; foreach my $k (keys %foo) { $plot_features{$k} = $foo{$k}; }; last SWITCH; }; (/^\@extra/) and do { (my $this = $_) =~ s/^\@extra\s+=\s+//; my @this = eval $this; @extra[0..6] = @this[0..6]; foreach (7 .. $#this) { $extra[$_]->[1] = $this[$_]->[0]; $extra[$_]->[2] = $this[$_]->[1]; }; last SWITCH; }; (/^\%props/) and do { (my $this = $_) =~ s/^\%props/\%foo/; eval $this; foreach my $k (keys %foo) { ##next if ($k eq 'Last fit'); ($props{$k} = $foo{$k}) unless ($k eq 'Environment'); }; last SWITCH; }; (/^\$old_path/) and do { eval $_; @args = (); @strings = (); last SWITCH; }; (/^\@args/) and do { eval $_; last SWITCH; }; (/^\@strings/) and do { eval $_; last SWITCH; }; (/^\[record\]/) and do { last SWITCH unless @args; &read_path(\$old_path, \@args, \@strings); last SWITCH; }; }; }; close PROJ; return $from_version; }; sub read_athena_record { my ($file, $from_project, $change) = @_; &push_mru($file, 1, "record"); use vars qw/$old_group @args @x @y @stddev/; open F, $file or die "could not open $file as an Athena record\n"; while (<F>) { next if (/^\s*\#/); # skip blank and commented lines next if (/^\s*$/); next if (/^\s*1/); my $cpt = new Safe; SWITCH: { (/^\$old_group/) and do { $ {$cpt->varglob('old_group')} = $cpt->reval($_); $old_group = $ {$cpt->varglob('old_group')}; last SWITCH; }; (/^\@args/) and do { @ {$cpt->varglob('args')} = $cpt->reval($_); @args = @ {$cpt->varglob('args')}; last SWITCH; }; (/^\@x/) and do { @ {$cpt->varglob('x')} = $cpt->reval($_); @x = @ {$cpt->varglob('x')}; last SWITCH; }; (/^\@y/) and do { @ {$cpt->varglob('y')} = $cpt->reval($_); @y = @ {$cpt->varglob('y')}; last SWITCH; }; (/^\@stddev/) and do { @ {$cpt->varglob('stddev')} = $cpt->reval($_); @stddev = @ {$cpt->varglob('stddev')}; last SWITCH; }; ##(/^\$old_group\s*=\s*\'([^\']*)\';$/) and do { ## $old_group = $1; ## last SWITCH; ##}; ((/^\[record\]/) or (/^\&read_record/)) and do { #my $memory_ok = &memory_check(0, 1); #Echo ("Out of memory in Ifeffit"), last DATA if ($memory_ok == -1); last SWITCH; }; 1; }; }; close F; ## read the args my %args; while (@args) { my ($key, $val) = (shift @args, shift @args); $args{$key} = $val; }; Echo("$file is not an Athena chi(k) record and cannot be imported."), return unless $args{is_chi}; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; $name = (split(/\./, $name))[0]; map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'normal')} (keys %widgets); map {$grab{$_}->configure(-state=>'normal')} (keys %grab); ## extract the useful parts of @args my $group = ($change) ? $paths{$current}->data : 'data'.&next_data; my $fit = $group . '.0'; ## fill the data arrays Ifeffit::put_array("$group.k", \@x); Ifeffit::put_array("$group.chi", \@y); ++$n_data; if (($change) or (not $current)) { $paths{$group} -> make(group =>$group, file =>$file, lab=>$name, is_rec =>1,); $list -> entryconfigure($paths{$group}->get('id'), -text=>$name); } else { $paths{$group} = Ifeffit::Path -> new(id => $group, group => $group, type => 'data', sameas => 0, file => $file, lab => $name, family => \%paths,); $list -> add($group, -text=>$name, -style=>$list_styles{enabled}); $list -> setmode($group, 'none'); $list -> add($group.".0", -text=>'Fit', -style=>$list_styles{enabled},); $list -> setmode($group.'.0', 'close'); $list -> hide('entry', $group.".0"); }; $from_project or $paths{$group} -> make(kmin =>$args{fft_kmin}, kmax =>$args{fft_kmax}, dk =>$args{fft_dk}, kwindow=>$args{fft_win}, rmin =>$args{bft_rmin}, rmax =>$args{bft_rmax}, dr =>$args{bft_dr}, rwindow=>$args{bft_win}, pcedge =>$args{fft_edge}, pcelem =>$args{bkg_z}); SWITCH: { $paths{$group} -> make(k1=>1), last SWITCH if ($args{fft_kw} eq 1); $paths{$group} -> make(k2=>1), last SWITCH if ($args{fft_kw} eq 2); $paths{$group} -> make(k3=>1), last SWITCH if ($args{fft_kw} eq 3); $paths{$group} -> make(karb_use=>1, karb=>$args{fft_kw}); }; $paths{$fit} = Ifeffit::Path -> new(id => $group.".0", type => 'fit', group => $fit, sameas => $group, parent => 0, family => \%paths); my $titles = ""; map { $titles .= $_ . "\n" } @{$args{titles}}; $paths{$group} -> make(titles=>$titles); ## pc left off by default ## $paths{$group} -> make(pcplot=>(lc($args{fft_pc}) eq 'on') ? 'Yes' : 'No'); ## display data display_page($group); $file_menu->menu->entryconfigure($save_index, -state=>'normal'); # data &plot('r', 0) unless $from_project; Echo("Opened record file \`$file\'."); project_state(0); }; sub read_athena_record_on_windows { my ($file, $from_project, $change) = @_; &push_mru($file, 1, "record"); use vars qw/$old_group @args @x @y @stddev/; open F, $file or die "could not open $file as an Athena record\n"; while (<F>) { next if (/^\s*\#/); # skip blank and commented lines next if (/^\s*$/); next if (/^\s*1/); SWITCH: { (/^\$old_group/) and do { $old_group = eval $_; last SWITCH; }; (/^\@args/) and do { @args = eval $_; last SWITCH; }; (/^\@x/) and do { @x = eval $_; last SWITCH; }; (/^\@y/) and do { @y = eval $_; last SWITCH; }; (/^\@stddev/) and do { @stddev = eval $_; last SWITCH; }; ##(/^\$old_group\s*=\s*\'([^\']*)\';$/) and do { ## $old_group = $1; ## last SWITCH; ##}; ((/^\[record\]/) or (/^\&read_record/)) and do { #my $memory_ok = &memory_check(0, 1); #Echo ("Out of memory in Ifeffit"), last DATA if ($memory_ok == -1); last SWITCH; }; 1; }; }; close F; ## read the args my %args; while (@args) { my ($key, $val) = (shift @args, shift @args); $args{$key} = $val; }; Echo("$file is not an Athena chi(k) record and cannot be imported."), return unless $args{is_chi}; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; $name = (split(/\./, $name))[0]; map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'normal')} (keys %widgets); map {$grab{$_}->configure(-state=>'normal')} (keys %grab); ## extract the useful parts of @args my $group = ($change) ? $paths{$current}->data : 'data'.&next_data; my $fit = $group . '.0'; ## fill the data arrays Ifeffit::put_array("$group.k", \@x); Ifeffit::put_array("$group.chi", \@y); ++$n_data; if (($change) or (not $current)) { $paths{$group} -> make(group =>$group, file =>$file, lab=>$name, is_rec =>1,); $list -> entryconfigure($paths{$group}->get('id'), -text=>$name); } else { $paths{$group} = Ifeffit::Path -> new(id => $group, group => $group, type => 'data', sameas => 0, file => $file, lab => $name, family => \%paths,); $list -> add($group, -text=>$name, -style=>$list_styles{enabled}); $list -> setmode($group, 'none'); $list -> add($group.".0", -text=>'Fit', -style=>$list_styles{enabled},); $list -> setmode($group.'.0', 'close'); $list -> hide('entry', $group.".0"); }; $from_project or $paths{$group} -> make(kmin =>$args{fft_kmin}, kmax =>$args{fft_kmax}, dk =>$args{fft_dk}, kwindow=>$args{fft_win}, rmin =>$args{bft_rmin}, rmax =>$args{bft_rmax}, dr =>$args{bft_dr}, rwindow=>$args{bft_win}, pcedge =>$args{fft_edge}, pcelem =>$args{bkg_z}); SWITCH: { $paths{$group} -> make(k1=>1), last SWITCH if ($args{fft_kw} eq 1); $paths{$group} -> make(k2=>1), last SWITCH if ($args{fft_kw} eq 2); $paths{$group} -> make(k3=>1), last SWITCH if ($args{fft_kw} eq 3); $paths{$group} -> make(karb_use=>1, karb=>$args{fft_kw}); }; $paths{$fit} = Ifeffit::Path -> new(id => $group.".0", type => 'fit', group => $fit, sameas => $group, parent => 0, family => \%paths); my $titles = ""; map { $titles .= $_ . "\n" } @{$args{titles}}; $paths{$group} -> make(titles=>$titles); ## pc left off by default ## $paths{$group} -> make(pcplot=>(lc($args{fft_pc}) eq 'on') ? 'Yes' : 'No'); ## display data display_page($group); $file_menu->menu->entryconfigure($save_index, -state=>'normal'); # data &plot('r', 0) unless $from_project; Echo("Opened record file \`$file\'."); project_state(0); }; ����������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/plot.pl��������������������������������������������������������������0000644�0001750�0001750�00000020625�10565444035�017043� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### plotting subsystem ###=================================================================== sub plot { my $data = $paths{$current}->data; #unless ($list -> info('exists', $paths{$data}->{id}.".0")) { Echo("You're last plot was an Energy plot."), return "" if (lc($_[0]) eq 'e'); Echo("You have not opened a data file or a feff calculation yet."), return "" unless ($n_data or $n_feff); #}; ## need a foreach loop for multiple data sets my ($data_requested, $data_there) = (0, 1); foreach my $d ($list->info('selection')) { next unless (ref($paths{$d}) =~ /Ifeffit/); next unless ($paths{$d}->type =~ /(bkg|data|diff|fit|res)/); ++$data_requested; if ($paths{$d}->type eq 'data') { $data_there &&= ((-e $paths{$d}->get('file')) or ($paths{$d}->get('file') eq "")); } else { my $this = $paths{$d}->data; $data_there &&= ((-e $paths{$this}->get('file')) or ($paths{$this}->get('file') eq "")); }; }; ## if ($data_requested and $n_data and (not $data_there)) { ## Echo("You have not yet loaded data or your data file does not exist. Try \"Change data file\" in the Data menu."); ## return ""; ## }; ## this is flawed (do a foreach loop) my $feff_requested = grep(/(feff\d+)\.\d+/, $list->info('selection')); my $feffinp_exist = 0; foreach ($list->info('selection')) { next unless (ref($paths{$_}) =~ /Ifeffit/); next unless ($paths{$_}->type eq 'path'); $feffinp_exist ||= (-e $paths{$_}->get("feff.inp")); }; if ($feff_requested and $n_feff and not $feffinp_exist) { Echo("Your feff calculation does not exist. Perhaps you chould change the path."); return ""; }; if (not $feff_requested and not $data_requested) { #Echo("You have not selected any form of data or any paths for plotting."); #return ""; my $first = &first_data; $list->selectionClear; $list->selectionSet($first); $list->selectionSet($list->info('next', $first)); }; my $space = lc($_[0]); Echo("Plotting in $space space ... ") unless $_[1]; my $after_fit = $_[2]; $top -> Busy(); my $command = ''; my $param_err .= &verify_data_parameters; if ($param_err) { $param_err = "There were errors among the data parameters:\n\n" . $param_err; post_message($param_err, "Error Messages"); Error("plot aborted due to errors in data parameters"); $top->Unbusy; return; }; ## need variables for paths if ($feff_requested) { my $error = ""; $error .= &verify_parens; if ($error) { post_message($error, "Error Messages"); Error("plot aborted due to errors in math expressions"); $top->Unbusy; return; }; ##$command .= &erase_all_variables; ##&read_gsd(1); # update gsd object if ($parameters_changed) { map { $command .= $_ -> write_gsd } (@gds); $parameters_changed = 0; }; }; ## before plotting, adjust the selection so that if the head of a ## fit branch is requested for plotting, it is deselected and the ## latest fit is selected instead foreach my $p ($list->info('selection')) { next unless ($paths{$p}->type eq 'fit'); next if $paths{$p}->get('parent'); next unless $paths{$p}->get('thisfit'); # this keeps it from # plotzing when writing a # script without actually # running $list->selectionClear($p); $list->selectionSet($paths{$p}->get('thisfit')); }; $top -> update; SWITCH: { ($space eq 'k') and do { $command .= $paths{$data} -> plot_k($list, \%plot_features, \@extra, $stash_dir); $last_plot = 'k'; last SWITCH; }; ($space eq 'r') and do { $command .= $paths{$data} -> plot_R($list, \%plot_features, \@extra, $stash_dir); $last_plot = 'r'; last SWITCH; }; ($space eq 'q') and do { $command .= $paths{$data} -> plot_q($list, \%plot_features, \@extra, $stash_dir); $last_plot = 'q'; last SWITCH; }; $command .= $paths{$data} -> plot_R($list, \%plot_features, \@extra, $stash_dir); $last_plot = 'r'; }; return $command if $_[1]; #$notebook -> raise('ifeffit'); $paths{gsd} -> dispose($command, $dmode); $paths{gsd} -> dispose($extra[6], $dmode) if $extra[5]; # indicators $extra[6] = ""; #$config{general}{plot_tab} and $plotsel -> raise($space); $top->Unbusy; $command and Echo(@done); }; sub replot { my $mode = $_[0]; # replot, print, or device_type Echo("You have not yet plotted anything."), return 0 unless ($last_plot); my ($title, $suf, $dev); SWITCH: { ($mode eq 'replot') and do { $paths{gsd}->dispose($Ifeffit::Path::last_plot_command, 1); Echo("Unzoomed."); return; }; ($mode =~ /(gif|png)/) and do { ($title, $suf, $dev) = ('Artemis: '.uc($1).' file name', $1, $mode ); last SWITCH; }; ($mode =~ /ps/) and do { ($title, $suf, $dev) = ('Artemis: Postscript file name', 'ps', $mode); last SWITCH; }; ($mode eq 'print') and do { ($title, $suf, $dev) = ('', 'ps', $config{general}{ps_device}); last SWITCH; }; ($title, $suf, $dev) = ('Athena: Image file name', 'img', $mode); }; my $path = $current_data_dir || Cwd::cwd; if ($mode eq 'print') { if ($is_windows) { Echo("Printing under Windows is not yet supported"); } else { ## this is alarmingly crufty! my $tmp = '...artemis.tmp'; $paths{gsd}->dispose("plot(device=\"$dev\", file=\"$tmp\")\n", 7); local $| = 1; my $to = $config{general}{print_spooler}; Echo("Sending image to printer via the \"$to\" command"); open OUT, "| $to" or die "could not open pipe to $to\n"; open IN, $tmp or die "could not open temp file for printing"; while (<IN>) { print OUT; }; close IN; close OUT; unlink $tmp; }; return; } else { ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $types = [["$suf image files", $suf], ['All Files', '*'],]; my $file = $top -> getSaveFile(-defaultextension=>$suf, -filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"artemis.$suf", -title => $title); if ($file) { ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\"."); return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; Echo("saving image to $file"); $paths{gsd}->dispose("plot(device=\"$dev\", file=\"$file\")\n", 7); }; }; }; sub zoom { Echo('No data'), return unless $current; Echo("You have not yet plotted anything."), return unless $last_plot; Echo('Click corners to zoom'); $paths{gsd}->dispose('zoom', 1); Echo('Zooming done!'); }; sub cursor { Echo('No data'), return unless $current; Echo("You have not yet plotted anything."), return unless $last_plot; Echo('Click on a point'); $paths{gsd}->dispose('cursor(crosshair=true)', 1); Echo(sprintf("You selected x=%f y=%f", Ifeffit::get_scalar("cursor_x"), Ifeffit::get_scalar("cursor_y"))); }; sub keyboard_plot { my $who = $top->focusCurrent; $multikey = ""; Echo("Plot Current group: specify plot space (k r q)"); $echo -> focus(); $echo -> grab; $echo -> waitVariable(\$multikey); $echo -> grabRelease; $who -> focus; Echo("$multikey is not a plot space!"), return unless (lc($multikey) =~ /^[kqr]$/); SWITCH: { &plot('k', 0), last SWITCH if (lc($multikey) eq 'k'); &plot('r', 0), last SWITCH if (lc($multikey) eq 'r'); &plot('q', 0), last SWITCH if (lc($multikey) eq 'q'); }; }; sub select_all { foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); my $pp = $p; ## ($pp = $1 . "_" . ("fit", "res", "bkg")[$2]) if $p =~ /(data\d)\.(\d)/; next if ($paths{$pp}->type eq 'feff'); next if ($paths{$pp}->type eq 'gsd'); next unless ($list->infoExists($paths{$p}->get('id'))); next if (($paths{$pp}->type eq 'path') and not ($paths{$pp}->get('include'))); $list -> selectionSet($paths{$p}->get('id')); }; }; sub deselect_all { $list -> selectionClear; $list -> selectionSet($current); $list -> anchorSet($current); }; ## END OF THE PLOTTING SUBSYSTEM �����������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/prefs.pl�������������������������������������������������������������0000644�0001750�0001750�00000101006�10730612744�017173� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### preferences subsystem ###=================================================================== sub prefs { my %prefs_params = (); &read_config(\%prefs_params); #$Data::Dumper::Indent = 2; #print Data::Dumper->Dump([\%prefs_params], [qw/prefs_params/]); #$Data::Dumper::Indent = 0; map {$_ -> configure(-state=>'disabled')} ($gsd_menu, $feff_menu, $paths_menu, $data_menu, $sum_menu, $fit_menu); #, $settings_menu); $edit_menu -> menu -> entryconfigure(13, -state=>'disabled'); SWITCH: { $opparams -> packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd -> packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff -> packForget(), last SWITCH if ($current_canvas eq 'feff'); $path -> packForget(), last SWITCH if ($current_canvas eq 'path'); $logviewer -> packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $current_canvas = 'prefs'; my $prefs = $fat -> Frame(-relief=>'flat', -borderwidth=>0, -highlightcolor=>$config{colors}{background}) -> pack(-expand=>1, -fill=>'both'); $prefs_params{save} = 0; $prefs -> Label(-text => "Edit Preferences", @title2, -background => $config{colors}{background2}, -borderwidth => 2, -relief => 'groove', -anchor => 'center') -> pack(-side=>'top', -anchor=>'w', -padx=>0, -fill=>'x'); my $labframe = $prefs -> LabFrame(-label=>'All parameters', -labelside=>'acrosstop') -> pack(-side=>'left', -expand=>1, -fill=>'both'); my $tree; $tree = $labframe -> Scrolled('Tree', -scrollbars=>'se', -width=>15, -background=>'white', -browsecmd=>sub{&browse_variable($tree, \%prefs_params)}, ) -> pack(-expand=>1, -fill=>'both'); $tree->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $tree->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); $prefs -> Button(-text=>'Return to the main window', @button3_list, #-background=>$config{colors}{background}, #-activebackground=>$config{colors}{activebackground}, -command=>sub{ my $response = 'No'; if ($prefs_params{save}) { my $message = ($prefs_params{save} eq -1) ? "You have applied the preferences, but have not saved them for future sessions. Would you like to save your new preference selections?" : "Would you like to apply and save your new preference selections?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Artemis: preferences...', -buttons => [qw/Yes No/], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $response = $dialog->Show(); } if ($response eq 'Yes') { &prefs_apply(\%prefs_params); &prefs_save(\%prefs_params); }; Echo("Your preferences were applied and saved to $personal_rcfile") if ($response eq 'Yes'); $prefs->packForget; $current_canvas = ""; $edit_menu -> menu -> entryconfigure(13, -state=>'normal'); &display_properties; Echo("Restored normal view") unless ($response eq 'Yes'); }) -> pack(-side=>'bottom', -fill=>'x'); $prefs_params{future} = $prefs -> Button(-text=>'Save changes for future sessions', @button2_list, -state=>'disabled', -command=>sub{ &prefs_apply(\%prefs_params); &prefs_save(\%prefs_params); $prefs_params{apply} ->configure(-state=>'disabled'); $prefs_params{future}->configure(-state=>'disabled'); } ) -> pack(-side=>'bottom', -fill=>'x'); $prefs_params{apply} = $prefs -> Button(-text=>'Apply changes to this session', @button2_list, -state=>'disabled', -command=>sub{ &prefs_apply(\%prefs_params); $prefs_params{apply} ->configure(-state=>'disabled'); } ) -> pack(-side=>'bottom', -fill=>'x'); ## need a restore all values button my $frame = $prefs -> Frame(-relief=>'flat') -> pack(-side=>'right');#, -fill=>'both'); my $subfr = $frame -> Frame() -> pack(-side=>'top'); $prefs_params{parameter_label} = $subfr -> Label(-text=>'Parameter: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'e'); $prefs_params{parameter} = $subfr -> Label(-text=>'', -justify=>'left') -> grid(-row=>0, -column=>1, -sticky=>'ew'); $subfr -> Label(-text=>'Type: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'e'); $prefs_params{type} = $subfr -> Label(-text=>'', -width=>15, -justify=>'left') -> grid(-row=>1, -column=>1, -sticky=>'ew'); $subfr -> Label(-text=>"Artemis' Default: ", -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'e'); $prefs_params{default} = $subfr -> Label(-text=>'', -justify=>'left') -> grid(-row=>2, -column=>1, -sticky=>'ew'); $subfr -> Label(-text=>'Value: ', -justify=>'right', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>3, -column=>0, -sticky=>'e'); $prefs_params{values} = $subfr -> Label(-text=>'', -justify=>'left') -> grid(-row=>3, -column=>1, -sticky=>'ew'); $frame -> Button(-text=>"Set ALL parameters to Artemis' defaults", @button2_list, -command=>[\&prefs_restore_all, \%prefs_params, $tree]) -> pack(-side=>'bottom', -expand=>1, -fill=>'x', -padx=>4, -pady=>4); $labframe = $frame -> LabFrame(-label=>'Description', -labelside=>'acrosstop') -> pack(-side=>'top', -expand=>1, -fill=>'both'); $prefs_params{description} = $labframe -> Scrolled('ROText', -scrollbars=>'oe', -wrap=>'word', #-width=>35, -height=>15 ) -> pack(-expand=>1, -fill=>'both'); $prefs_params{description}->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); &disable_mouse3($prefs_params{description}->Subwidget('rotext')); $prefs_params{description} -> tagConfigure('descr', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2,); $prefs_params{description} -> tagConfigure('warn', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2, -foreground=>'red3',); $prefs_params{description} -> tagConfigure('units', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2, -foreground=>'green4',); $prefs_params{description} -> tagConfigure('restart', -rmargin=>2, -spacing1=>1, -lmargin1=>2, -lmargin2=>2, -foreground=>'darkviolet',); foreach my $s (@{$prefs_params{order}}) { ##next if (($s eq 'Histogram') and ($use_histo)); $tree -> add($s, -text=>$s); foreach my $v (@{$prefs_params{$s}{order}}) { my $this = $s.".".$v; $tree -> add($this, -text=>$v); $tree -> setmode($this, 'none'); $prefs_params{$s}{$v}{new} = $config{$s}{$v}; }; $tree -> setmode($s, 'close'); $tree -> close($s); }; $tree->autosetmode(); ##Echo("Showing preferences dialog"); $top -> update; }; sub browse_variable { my ($tree, $rhash) = @_; my $this = $tree->infoAnchor; return unless $this; my ($s, $v) = split(/\./, $this); my $frame = $$rhash{values}->parent; return unless $s; unless ($v) { $$rhash{parameter_label} -> configure(-text=>"Section: "); $$rhash{parameter} -> configure(-text=>$s); $$rhash{type} -> configure(-text=>""); $$rhash{default} -> configure(-text=>""); $$rhash{description} -> delete(qw(1.0 end)); $$rhash{description} -> insert('end', $$rhash{$s}{description}, 'descr'); $$rhash{default} -> gridForget(); $$rhash{default} = $frame -> Label(-text=>'', -justify=>'left') -> grid(-row=>2, -column=>1, -sticky=>'ew'); $$rhash{values} -> gridForget(); $$rhash{values} = $frame -> Label(-text=>'',) -> grid(-row=>3, -column=>1, -sticky=>'ew'); return; }; $$rhash{parameter_label} -> configure(-text=>"Parameter: "); $$rhash{parameter} -> configure(-text=>$v); $$rhash{type} -> configure(-text=>$$rhash{$s}{$v}{type}); $$rhash{default} -> gridForget(); $$rhash{default} = $frame -> Button(-text=>"", -borderwidth=>1, -command=>sub{ ## restore the default value $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{default}; $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{windows} if (exists $$rhash{$s}{$v}{windows} and $is_windows); if ($$rhash{$s}{$v}{type} eq 'boolean') { $$rhash{$s}{$v}{new} = ($$rhash{$s}{$v}{new} eq 'true') ? $$rhash{$s}{$v}{onvalue} : 0; }; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); ## and make sure it is displayed properly $tree -> KeyboardBrowse; }) -> grid(-row=>2, -column=>1, -sticky=>'ew'); my ($small, $med) = ($config{fonts}{small}, $config{fonts}{med}); $$rhash{default} -> configure(-font=>($$rhash{$s}{$v}{type} eq 'folder') ? $small : $med); if (exists $$rhash{$s}{$v}{windows} and $is_windows) { $$rhash{default} -> configure(-text=>$$rhash{$s}{$v}{windows}); } else { $$rhash{default} -> configure(-text=>$$rhash{$s}{$v}{default}); }; if ($$rhash{$s}{$v}{type} eq 'folder') { my $text = $$rhash{default} -> cget('-text'); ($text = substr($text, 0, 7) . "..." . substr($text, -7)) if (length($text) > 15); $$rhash{default} -> configure(-text=>$text); }; #$$rhash{parameter} -> configure(-text=>$v); $$rhash{description} -> delete(qw(1.0 end)); $$rhash{description} -> insert('end', $$rhash{$s}{$v}{description}, 'descr'); if (($s eq 'fonts') or ($$rhash{$s}{$v}{type} eq 'font')) { my $rcfile = $setup -> find('artemis', 'rc_personal'); $$rhash{description} -> insert('end', "\n\nFonts cannot currently be changed interactively. You will need to edit $rcfile by hand.", 'warn'); ##} elsif (($s eq 'gds') and ($$rhash{$s}{$v}{type} eq 'color')) { ## $$rhash{description} -> insert('end', "\n\nColor changes on the parameters page will take effect the next time you start Artemis.", 'warn'); } elsif ($$rhash{$s}{$v}{type} eq 'color') { $$rhash{description} -> insert('end', "\n\nPress the colored \"Value\" button to change this color.", 'descr'); } elsif ($$rhash{$s}{$v}{type} eq 'regex') { $$rhash{description} -> insert('end', "\n\nThis parameter must be a valid Perl regular expression if the match_as parameter is set to \"perl\".", 'warn'); }; $$rhash{description} -> insert('end', "\n\nColor changes do not currently take effect until the next time Artemis is started. That will eventually be fixed.", 'descr') if ($s eq 'colors'); if (($s eq 'general') and ($v eq 'workspace')) { $$rhash{description} -> insert('end', "\n\nThe current project will be deleted when you change this parameter. If you want to change this parameter, you should first return to the main menu and save your current project.\n", 'warn'); $$rhash{description} -> insert('end', "\n\nThe fully resolved path is currently\n$$rhash{$s}{$v}{new}", 'descr'); }; $$rhash{description} -> insert('end', "\n\nThe units of this parameter are $$rhash{$s}{$v}{units}", 'units') if (exists $$rhash{$s}{$v}{units}); $$rhash{description} -> insert('end', "\n\nYou must restart Artemis to see the effect of changing this parameter.", 'restart') if (exists $$rhash{$s}{$v}{restart} and (not (($s eq 'fonts') or ($$rhash{$s}{$v}{type} eq 'font')))); $$rhash{description} -> insert('end', "\n\nPress the \"Default\" button to restore Artemis' default value for this variable.", 'descr'); $$rhash{values} -> gridForget(); SWITCH: { ($$rhash{$s}{$v}{type} eq 'string') and do { $$rhash{values} = $frame -> Entry(-width=>12, -validate=>'key', -validatecommand=>[\&prefs_string, join(".", $s,$v), $rhash]) -> grid(-row=>3, -column=>1, -sticky=>'ew'); $$rhash{values} -> configure(-validate=>'none'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> configure(-validate=>'key'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'regex') and do { $$rhash{values} = $frame -> Entry(-width=>12, -validate=>'key', -validatecommand=>[\&prefs_string, join(".", $s,$v), $rhash]) -> grid(-row=>3, -column=>1, -sticky=>'ew'); $$rhash{values} -> configure(-validate=>'none'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> configure(-validate=>'key'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'folder') and do { my $text = $$rhash{$s}{$v}{new}; ($text = substr($text, 0, 7) . "..." . substr($text, -7)) if (length($text) > 15); $$rhash{values} = $frame -> Button(-foreground=>'black', -borderwidth=>1, -text=>$text, -font=>$config{fonts}{small}, -command=> sub{ my $dir; if ($Tk::VERSION < 804) { $top -> Dialog(-bitmap => 'error', -text => "Changing folders using this dialog requires perl/Tk 804. You are using perl/Tk $Tk::VERSION.", -title => 'Artemis: Unable to change folders', -buttons => ['OK'], -font => $config{fonts}{med}, -default_button => "OK", ) -> Show(); return; # $dir = $top -> DirSelect(-width=>40, -dir=>$$rhash{$s}{$v}{new}, # -title=> "Artemis: Select a directory", # -text => "Select the path to your workspace", # ) -> Show; } else { $dir = $top -> chooseDirectory; }; return unless ($dir and (-d $dir)); $$rhash{$s}{$v}{new}=$dir; ($dir = substr($dir, 0, 7) . "..." . substr($dir, -7)) if (length($dir) > 15); $$rhash{values}->configure(-text=>$dir); $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); }) -> grid(-row=>3, -column=>1, -sticky=>'ew'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'file') and do { my $text = $$rhash{$s}{$v}{new}; ($text = substr($text, 0, 7) . "..." . substr($text, -7)) if (length($text) > 15); $$rhash{values} = $frame -> Button(-foreground=>'black', -borderwidth=>1, -text=>$text, -font=>$config{fonts}{small}, -command=> sub { my $path = $current_data_dir || cwd; my $types = [['Executables', '*.exe'], ['All files', '*'],]; my $file = $top -> getOpenFile(-filetypes => $types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -multiple => 0, -initialdir =>$path, -title => "Artemis: Select Feff executable"); return unless ($file and (-e $file)); $$rhash{$s}{$v}{new}=$file; ($file = substr($file, 0, 7) . "..." . substr($file, -7)) if (length($file) > 15); $$rhash{values}->configure(-text=>$file); $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); }) -> grid(-row=>3, -column=>1, -sticky=>'ew'); }; ($$rhash{$s}{$v}{type} eq 'real') and do { $$rhash{values} = $frame -> Entry(-width=>12, -validate=>'key', -validatecommand=>[\&prefs_real, join(".", $s,$v), $rhash]) -> grid(-row=>3, -column=>1, -sticky=>'ew'); $$rhash{values} -> configure(-validate=>'none'); $$rhash{values} -> insert('end', $$rhash{$s}{$v}{new}); $$rhash{values} -> configure(-validate=>'key'); last SWITCH; }; ## need to set the save flag ($$rhash{$s}{$v}{type} eq 'positive integer') and do { $$rhash{values} = $frame -> NumEntry(-width=>4, -orient=>'horizontal', -foreground=>$config{colors}{foreground}, -textvariable=>\$$rhash{$s}{$v}{new}, -minvalue=>$$rhash{$s}{$v}{minint}||0, -maxvalue=>$$rhash{$s}{$v}{maxint}, ) -> grid(-row=>3, -column=>1, -sticky=>'w'); $$rhash{values} -> configure( -value=>$$rhash{$s}{$v}{new}); ## crufty solution to the lack of a callback for NumEntry $$rhash{apply} -> configure(-state=>'normal'); $$rhash{future} -> configure(-state=>'normal'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'integer') and do { $$rhash{values} = $frame -> NumEntry(-width=>4, -orient=>'horizontal', -foreground=>$config{colors}{foreground}, -textvariable=>\$$rhash{$s}{$v}{new}, -minvalue=>$$rhash{$s}{$v}{minint}, -maxvalue=>$$rhash{$s}{$v}{maxint}, ) -> grid(-row=>3, -column=>1, -sticky=>'w'); $$rhash{values} -> configure( -value=>$$rhash{$s}{$v}{new}); ## crufty solution to the lack of a callback for NumEntry $$rhash{apply} -> configure(-state=>'normal'); $$rhash{future} -> configure(-state=>'normal'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'list') and do { my @vals = split(" ", $$rhash{$s}{$v}{values}); $$rhash{values} = $frame -> Optionmenu(-font=>$config{fonts}{med}, -borderwidth=>1, -textvariable=>\$$rhash{$s}{$v}{new} ) -> grid(-row=>3, -column=>1, -sticky=>'ew'); foreach my $vl (@vals) { $$rhash{values} -> command(-label => $vl, -command=>sub{$$rhash{$s}{$v}{new}=$vl; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); } ); }; last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'atp') and do { my $atpdir = $paths{data0} -> find('atoms', 'atp_personal'); opendir A, $atpdir; my @use = (); my @personal = grep {/atp$/} readdir A; closedir A; @personal = map {s/\.atp$//; $_} @personal; foreach (@personal) { local $/ = undef; my $this = $_ . ".atp"; next unless open F, File::Spec->catfile($atpdir, $this); my $snarf = <F>; close F; push @use, $_ if ($snarf =~ /meta.*:feff/); }; opendir S, $Xray::Atoms::atp_dir; my @system = grep {/atp$/} readdir S; closedir S; @system = map {s/\.atp$//; $_} @system; foreach (@system) { local $/ = undef; my $this = $_ . ".atp"; next unless open F, File::Spec->catfile($Xray::Atoms::atp_dir, $this); my $snarf = <F>; close F; push @use, $_ if ($snarf =~ /meta.*:feff/); }; ## see Perl Cookbook, recipe 4.6; my %seen = (); foreach my $item (@use) { $seen{$item}++; }; my @vals = sort(keys %seen); $$rhash{values} = $frame -> Optionmenu(-font=>$config{fonts}{med}, -borderwidth=>1, -textvariable=>\$$rhash{$s}{$v}{new} ) -> grid(-row=>3, -column=>1, -sticky=>'ew'); foreach my $vl (@vals) { $$rhash{values} -> command(-label => $vl, -command=>sub{$$rhash{$s}{$v}{new}=$vl; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); } ); }; last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'boolean') and do { $$rhash{values} = $frame -> Checkbutton(-text=>$v, -onvalue=>$$rhash{$s}{$v}{onvalue}, -offvalue=>$$rhash{$s}{$v}{offvalue}||0, -selectcolor=> $config{colors}{check}, -variable=>\$$rhash{$s}{$v}{new}, -command=> sub{ $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); $$rhash{save} = 1; }) -> grid(-row=>3, -column=>1, -sticky=>'ew'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'color') and do { my $color = $$rhash{$s}{$v}{new} || 'black'; my ($r, $g, $b) = $frame -> rgb($color); my $acolor = sprintf("#%4.4x%4.4x%4.4x", int($r*0.85), int($g*0.85), int($b*0.85)); ($acolor = "#300030003000") if ($acolor eq "#000000000000"); $$rhash{values} = $frame -> Button(-background=>$color, -activebackground=>$acolor, -borderwidth=>1, -command=>sub{ my $color = ""; #$top->Busy(); $color = $$rhash{values}->chooseColor(-initialcolor=>$$rhash{$s}{$v}{new}); #$top->Unbusy; return unless defined($color); $$rhash{values}->configure(-background=>$color, -activebackground=>$color); $$rhash{$s}{$v}{new}=$color; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); }) -> grid(-row=>3, -column=>1, -sticky=>'ew'); last SWITCH; }; ($$rhash{$s}{$v}{type} eq 'font') and do { $$rhash{values} = $frame -> Button(-foreground=>'black', -borderwidth=>1, -text=>'abc ABC 123', -font=>$$rhash{$s}{$v}{new}, -command=>sub{Error("Changing fonts interactively is not yet supported. You can edit ".$setup -> find('artemis', 'rc_personal')." by hand.")}) -> grid(-row=>3, -column=>1, -sticky=>'ew'); last SWITCH; }; }; }; ## validate command for a string type variable (no restrictions) sub prefs_string { my ($k, $hash, $entry) = (shift, shift, shift); my ($s, $v) = split(/\./, $k); $$hash{$s}{$v}{new} = $entry; $$hash{save} = 1; $$hash{apply} ->configure(-state=>'normal'); $$hash{future}->configure(-state=>'normal'); #print join(" ", ">>>", $s, $v, $$hash{save}, $$hash{$s}{$v}, $/); return 1; }; ## validate command for a real type variable (must be a +/-real) sub prefs_real { my ($k, $hash, $entry) = (shift, shift, shift); my ($s, $v) = split(/\./, $k); #print join(" ", $s, $v, $entry, $hash, $/); ($entry =~ /^\s*$/) and ($entry = 0); # error checking ... ($entry =~ /^\s*-$/) and return 1; # error checking ... ($entry =~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) or return 0; $$hash{$s}{$v}{new} = $entry; $$hash{save} = 1; $$hash{apply} ->configure(-state=>'normal'); $$hash{future}->configure(-state=>'normal'); #print join(" ", ">>>", $s, $v, $$hash{save}, $$hash{$s}{$v}, $/); return 1; }; sub prefs_restore_all { my ($rhash, $tree) = @_; my $message = "Are you sure that you wish to restore ALL the default values, overwriting any configuration you may have already made to Artemis? Doing so will only restore them within this dialog. You will then need to click the buttons below to apply or save the default values."; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Artemis: preferences...', -buttons => [qw/Yes No/], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); unless ($response eq 'Yes') { Echo("Not restoring defaults for preferences."); return; }; foreach my $s (@{$$rhash{order}}) { foreach my $v (@{$$rhash{$s}{order}}) { $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{default}; $$rhash{$s}{$v}{new} = $$rhash{$s}{$v}{windows} if (exists $$rhash{$s}{$v}{windows} and $is_windows); if ($$rhash{$s}{$v}{type} eq 'boolean') { $$rhash{$s}{$v}{new} = ($$rhash{$s}{$v}{new} eq 'true') ? $$rhash{$s}{$v}{onvalue} : 0; }; }; }; $$rhash{save} = 1; $$rhash{apply} ->configure(-state=>'normal'); $$rhash{future}->configure(-state=>'normal'); ## and make sure it is displayed properly $tree -> KeyboardBrowse; Echo("Restored ALL parameter defaults. Click the apply or save buttons to use these defaults."); }; sub prefs_apply { my %old = (charsize => $config{plot}{charsize}, charfont => $config{plot}{charfont}, workspace => $config{general}{workspace}, logstyle => $config{log}{style}, layout => $config{general}{layout}, mru_display => $config{general}{mru_display}, ); my $rhash = $_[0]; foreach my $s (@{$$rhash{order}}) { foreach my $v (@{$$rhash{$s}{order}}) { $config{$s}{$v} = $$rhash{$s}{$v}{new}; }; }; $$rhash{save} = -1; ## certain parameters need to take effect immediately and so require ## some special care ## sanity checks for cormin, rmin, rmax, others ($config{data}{cormin} = 0) if ($config{data}{cormin} < 0); ($config{data}{cormin} = 1) if ($config{data}{cormin} > 1); (($config{data}{rmin}, $config{data}{rmax}) = ($config{data}{rmax}, $config{data}{rmin})) if ($config{data}{rmin} > $config{data}{rmax}); ($config{warnings}{reff_margin} = 1) if ($config{warnings}{reff_margin} <= 0); ## set default analysis parameter values $setup -> SetDefault(fit_space => $config{data}{fit_space}, do_bkg => ($config{data}{fit_bkg}) ? 'yes' : 'no', kmin => $config{data}{kmin}, kmax => $config{data}{kmax}, dk => $config{data}{dk}, k1 => ($config{data}{kweight} == 1), k2 => ($config{data}{kweight} == 2), k3 => ($config{data}{kweight} == 3), rmin => $config{data}{rmin}, rmax => $config{data}{rmax}, dr => $config{data}{dr}, kwindow => $config{data}{kwindow}, rwindow => $config{data}{rwindow}, cormin => $config{data}{cormin}, ); foreach my $k (qw(window_multiplier bg fg grid showgrid c0 c1 c2 c3 c4 c5 c6 c7 c8 c9 datastyle fitstyle partsstyle key_x key_y key_dy )) { $plot_features{$k} = $config{plot}{$k}; }; $plot_features{rmax_out} = $config{data}{rmax_out}; Ifeffit::put_scalar('&plot_key_x', $config{plot}{key_x}); Ifeffit::put_scalar('&plot_key_y0', $config{plot}{'key_y'}); Ifeffit::put_scalar('&plot_key_dy', $config{plot}{key_dy}); #$log_params{prefer} = $config{logview}{prefer}; unless ($config{general}{layout} eq $old{layout}) { map {$_->packForget} ($fat, $skinny, $skinny2); &layout; }; &set_recent_menu if ($old{mru_display} ne $config{general}{mru_display}); ## handle general.projectbar parameter if ($config{general}{projectbar} eq 'none') { $projectbar -> packForget; } elsif ($config{general}{projectbar} eq 'file') { $project_label -> configure(-textvariable=>\$project_name); $projectbar -> pack(-side=>"top", -anchor=>'nw', -fill=>'x'); #, -after=>$menubar) } elsif ($config{general}{projectbar} eq 'title') { $project_label -> configure(-textvariable=>\$props{'Project title'}); $projectbar -> pack(-side=>"top", -anchor=>'nw', -fill=>'x'); #, -after=>$menubar) }; ## handle general.workspace parameter ##($config{general}{workspace} =~ s/\~/$ENV{HOME}/) unless ($is_windows); ##$stash_dir = $config{general}{workspace}; ##&delete_project unless (same_directory($old{workspace}, $config{general}{workspace})); ## default log style @log_type = set_log_style($config{log}{style}) unless ($old{logstyle} eq $config{log}{style}); $paths{data0} -> dispose("plot(charsize=$config{plot}{charsize}, charfont=$config{plot}{charfont})", $dmode) if (($old{charsize} != $config{plot}{charsize}) or ($old{charfont} != $config{plot}{charfont})); $file_menu -> menu -> entryconfigure(5, -state=>($config{general}{import_feffit}) ? 'normal' : 'disabled'); ## manage_geometry($config{geometry}{main_width}, $config{geometry}{main_height}); &manage_extended_params; Echo("Applied new preferences to current session."); }; sub prefs_save { my $rhash = $_[0]; rename $personal_rcfile, $personal_rcfile.".bak"; my $config_ref = tied %config; $config_ref -> WriteConfig($personal_rcfile); $$rhash{save} = 0; Echo("Saved preferences to \"$personal_rcfile\""); }; sub manage_geometry { my ($w, $h) = @_; # $skinny2 -> packPropagate(0); $fat -> packPropagate(1); $fat -> pack(-expand => 1); $fat -> configure(-width => $w.'c', -height => $h.'c',); $top -> update; $fat -> pack(-expand => 0); $fat -> packPropagate(0); # $skinny2 -> packPropagate(1); my @geom = split(/[+x]/, $top->geometry); print join(" ", @geom), $/; my $extrabit = ($Tk::VERSION < 804) ? 30 : 0; ($extrabit = 0) if ($is_windows); $top -> minsize($geom[0], $geom[1]+$extrabit); }; sub read_config { my $rhash = $_[0]; my $config_file = $paths{data0} -> find('artemis', 'config'); return -1 unless (-e $config_file); $$rhash{order} = []; my ($current_section, $current_variable) = ("", ""); Echo("Reading master configuration file ..."); open C, $config_file or die "could not open $config_file for reading\n"; while (<C>) { next if (/^\s*$/); # blank line next if (/^\s*\#/); # comment line chomp; SWITCH: { ## recognize a new section of variables (/^section=/) and do { my @line = split(/=/, $_); push @{$$rhash{order}}, $line[1]; $$rhash{$line[1]} = {}; $current_section = $line[1]; last SWITCH; }; ## read the description of the current section of variables (/^section_description/) and do { $$rhash{$current_section}{description} = ""; my $next = <C>; while ($next !~ /^\s*$/) { chomp $next; $$rhash{$current_section}{description} .= substr($next, 1); $next = <C>; }; $$rhash{$current_section}{description} = substr($$rhash{$current_section}{description}, 1); last SWITCH; }; ## recognize a new variable (/^variable=/) and do { my @line = split(/=/, $_); push @{$$rhash{$current_section}{order}}, $line[1]; $$rhash{$current_section}{$line[1]} = {}; $current_variable = $line[1]; last SWITCH; }; ## read the description of the current variable (/^description/) and do { $$rhash{$current_section}{$current_variable}{description} = ""; my $next = <C>; while ($next !~ /^\s*$/) { chomp $next; $next =~ s/^ *\./\n\n /; $$rhash{$current_section}{$current_variable}{description} .= substr($next, 1); $next = <C>; }; $$rhash{$current_section}{$current_variable}{description} = substr($$rhash{$current_section}{$current_variable}{description}, 1); last SWITCH; }; ## the type (i.e. string, boolean, etc) of the current variable (/^type=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{type} = $line[1]; last SWITCH; }; ## default value (/^default=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{default} = $line[1]; last SWITCH; }; ## list values (/^values=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{values} = $line[1]; last SWITCH; }; ## special treatment for windows (/^windows=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $line[1] =~ s/ENV___(\w*)___/$ENV{$1}/ if $is_windows; $$rhash{$current_section}{$current_variable}{windows} = $line[1]; last SWITCH; }; ## max value for integer or positive integer (/^maxint=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{maxint} = $line[1]; last SWITCH; }; ## min value for integer (/^minint=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{minint} = $line[1]; last SWITCH; }; ## boolean for whether a font may be variable width (/^variable_width=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{variable_width} = $line[1]; last SWITCH; }; ## value for boolean true (/^onvalue=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{onvalue} = $line[1]; last SWITCH; }; ## value for boolean false if not 0 (/^offvalue=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{offvalue} = $line[1]; last SWITCH; }; ## restart required (/^restart=/) and do { my @line = split(/=/, $_); ($line[1] = 0) if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{restart} = $line[1]; last SWITCH; }; ## parameter units (/^units=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{units} = $line[1]; last SWITCH; }; ## callback string for list or boolean (/^callback=/) and do { my @line = split(/=/, $_); ($line[1] = " ") if ($line[1] eq '""'); $$rhash{$current_section}{$current_variable}{callback} = $line[1]; last SWITCH; }; }; }; close C; Echo("Read master configuration file $config_file"); }; ## END OF THE PREFERENCES SUBSYSTEM ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/file.pl��������������������������������������������������������������0000644�0001750�0001750�00000164315�11041174317�017002� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ###=================================================================== ### file I/O ###=================================================================== sub open_file { ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $path = $current_data_dir || cwd; ##print ">>> --$from_project-- --$current_data_dir-- --$path--\n"; my @atoms_ext = ($STAR_Parser_exists) ? ('*.inp', '*.cif') : ('*.inp'); my $types = [['All Artemis file types', ['*.prj', '*.chi', '*.apj', @atoms_ext]], ['Athena projects', '*.prj'], ['chi(k) data', '*.chi'], ['Artemis projects', '*.apj'], ['Atoms/Feff input files', [@atoms_ext]], ['All files', '*'],]; my $file = $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Open a file"); return unless ($file); Error("$file does not exist!"), return unless (-e $file); track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; SWITCH: { import_atoms($file), last SWITCH if ($STAR_Parser_exists and Ifeffit::Files->is_cif($file)); import_atoms($file), last SWITCH if (Ifeffit::Files->is_atoms($file)); read_feff($file), last SWITCH if (Ifeffit::Files->is_feff($file)); read_athena($file), last SWITCH if (Ifeffit::Files->is_athena($file)); read_data(0, $file), last SWITCH if (Ifeffit::Files->is_artemis($file)); do { my @data = &every_data; my $this = $paths{$current}->data; if ($#data or $paths{$this}->get('file')) { my $message = "Do you wish to read in a new data file (that is, to do multiple data set fitting), or do you wish to change the current data file (that is, to apply this fitting model to a different data set) ?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: Reading data', -buttons => [qw/Change New Cancel/], -default_button => 'Change', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; Echo("Not reading data"), my $response = $dialog->Show(); return if ($response eq 'Cancel'); my $change = ($response eq 'Change') ? $this : 0; ($change) ? Echo("Changing data") : Echo("Importing new data"); read_data($change, $file); } else { read_data(0, $file); }; }; }; ## make sure something is to be plotted after the fit my @all = &all_data; foreach (@all) { return if $paths{$_}->get('plot'); }; $paths{$all[0]}->make(plot=>1); }; ## This dispatcher handles all the possibilities for different avenues ## of reading in files and decided whether it should be a new data set ## in an MDS fit or if it should be a change of data in the current ## data set. sub dispatch_read_data { my ($change, $file, $from_project) = @_; ##&read_data(@_), return unless ($config{general}{read_data_query}); track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; my @data = &every_data; my $this_data = $paths{$current}->data; &read_data, return unless ($#data or $paths{$this_data}->get('file')); ## test to see if this is a zip-style project if ($file) { Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); my $is_zipstyle = ($zip->read($file) == AZ_OK); undef $zip; Archive::Zip::setErrorHandler( undef ); &read_data($paths{$current}->data, $file), return if $is_zipstyle; }; ##if (($change) and ($change ne "1") and ($change !~ /Tk::Tree/) and (not $from_project)) { if ($#data or $paths{$this_data}->get('file')) { my $message = "Do you wish to read in a new data file (that is, to do multiple data set fitting), or do you wish to change the current data file (that is, to apply this fitting model to a different data set) ?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: Reading data', -buttons => [qw/Change New Cancel/], -default_button => 'Change', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not reading data"), return if ($response eq 'Cancel'); if ($response eq 'Change') { Echo("Changing data"); ## this is needed to handle an mru file if ($file) { &read_data($paths{$current}->data, $file); } elsif ($from_project) { &read_data($paths{$current}->data, $file, 1); } else { &renew_data; }; } else { Echo("Importing new data."); &read_data(@_); }; } else { &renew_data; }; }; sub renew_data { #track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; &read_data($paths{$current}->data); }; ## this suppresses a nattering message that warns, in cryptic fashion, ## when you attempt to read a non-zip file as a zip file. since that ## is the only way to test for zippiness of a file using Archive::Zip, ## simply suppressing the message seems appropriate. sub is_zip_error_handler { 1; }; sub read_data { my $change = $_[0]; my $file = $_[1]; my $from_project = $_[2] || 0; my $force_chi = $_[3] || 0; ((defined $change) and ($change =~ /data\d+/)) or ($change = 0); ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $path = $current_data_dir || cwd; $path = File::Spec->catfile($project_folder, "chi_data", "") if $from_project; ##print ">>> --$from_project-- --$current_data_dir-- --$path--\n"; my $types = [['Athena projects, chi(k) data, or Artemis projects', ['*.prj', '*.chi', '*.apj']], ['Athena projects', '*.prj'], ['chi(k) data', '*.chi'], ['Artemis projects', '*.apj'], ['All files', '*'],]; if ($from_project) { @$types[0,1,2] = @$types[2,0,1]; } elsif ($change) { @$types[0,1] = @$types[1,0]; }; $file ||= $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Open a data file"); return unless ($file); Error("$file does not exist!"), return unless (-e $file); track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; ## test to see if this is a zip-style project Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); my $is_zipstyle = ($zip->read($file) == AZ_OK); undef $zip; Archive::Zip::setErrorHandler( undef ); ##Archive::Zip::setErrorHandler( \&Carp::carp ); my $stash = $file; unless ($is_zipstyle) { track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; my $was_mac = $paths{gsd} -> fix_mac($file, $stash_dir, lc($config{general}{mac_eol}), $top); track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; return, Echo("\"$file\" had Macintosh EOL characters and was skipped.") if ($was_mac eq "-1"); if ($was_mac) { Echo("\"$file\" had Macintosh EOL characters and was fixed."); $stash = $was_mac; }; }; ## bad things happen if the data file name is longer than 128 ## characters. when this happens, transfer the file to the stash ## directory so ifeffit can read it from there. if the filename is ## not too long, then $stash and $file will be the same ## if (length($stash) > 127) { ## my ($nme, $pth, $suffix) = fileparse($stash); ## my $new = File::Spec->catfile($stash_dir, $nme); ## ($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); ## copy($stash, $new); ## $stash = $new; ## }; ## this is a zip-style project if ($is_zipstyle) { #$project_folder = ## my $made_by = determine_version_from_project($file); $top -> Busy; my $is_error = unpack_zip($file); ## pass reference to zip object?? $top->Unbusy, return 0 if $is_error; $project_name = $file; ##@-fp-@ my $fp_exists = (-e File::Spec->catfile($project_folder, "descriptions", "...fp")); ##@-fp-@ if ($fp_exists) { ##@-fp-@ my $is_ok = compare_fingerprint(File::Spec->catfile($project_folder, "descriptions", "...fp"), ##@-fp-@ File::Spec->catfile($project_folder, "descriptions", "artemis")); ##@-fp-@ unless ($is_ok) { ##@-fp-@ my $dialog = ##@-fp-@ $top -> Dialog(-bitmap => 'warning', ##@-fp-@ -text => "The fingerprint of the description file has changed. This could indicate that this project file has been tampered with. It may be unsafe to continue reading this project file.", ##@-fp-@ -title => 'Artemis: Possibly tainted project file...', ##@-fp-@ -buttons => [qw/Continue Abort/], ##@-fp-@ -default_button => 'Abort', ##@-fp-@ -popover => 'cursor'); ##@-fp-@ &posted_Dialog; ##@-fp-@ my $response = $dialog->Show(); ##@-fp-@ if ($response eq 'Abort') { ##@-fp-@ delete_project(0); ##@-fp-@ return; ##@-fp-@ }; ##@-fp-@ }; ##@-fp-@ }; open_project(File::Spec->catfile($project_folder, "descriptions", "artemis")); set_fit_button('fit'); $top->Unbusy; return; ## test to see if this is an old-style project } elsif (is_old_project($stash)) { $project_name = $stash; my $retval = convert_project_to_zip($stash); return 0 unless $retval; #$project_folder = my $is_error = unpack_zip($stash); return 0 if $is_error; open_project(File::Spec->catfile($project_folder, "descriptions", "artemis")); set_fit_button('fit'); return; }; ## or if it is a record from athena if (Ifeffit::Files->is_record($stash)) { Echo("Reading $file as an Athena project"); read_athena($stash); return; }; ## make sure this is interpretable as data $paths{data0} -> dispose("read_data(file=\"$file\", group=t___oss, no_sort)\n", $dmode); unless (Ifeffit::Files->is_datafile) { &posted_Dialog; $top -> Dialog(-bitmap => 'error', -text => "\`$file\' could not be read by ifeffit as a data file", -title => 'Artemis: Error reading file', -buttons => ['OK'], -default_button => "OK", -font => $config{fonts}{med}, -popover => 'cursor' ) -> Show(); Echo("Failed to read \"$file\" as data"); $paths{data0} -> dispose("erase \@group t___oss", $dmode); set_status(0); $top->Unbusy, return 0; }; my $suff = (split(" ", Ifeffit::get_string('$column_label')))[0]; $paths{data0} -> dispose("set ___n = npts(t___oss.$suff)", $dmode); my $nn = Ifeffit::get_scalar("___n"); unless ($nn > 10) { &posted_Dialog; $top -> Dialog(-bitmap => 'error', -text => "\`$file\' has fewer than 10 data points.", -title => 'Artemis: Error reading file', -buttons => ['OK'], -default_button => "OK", -font => $config{fonts}{med}, -popover => 'cursor' ) -> Show(); Echo("Failed to read \"$file\" as data"); $paths{data0} -> dispose("erase \@group t___oss", $dmode); set_status(0); $top->Unbusy, return 0; }; $paths{data0} -> dispose("erase \@group t___oss", $dmode); set_status(0); ## if we have multicolumn data, then we need to have the user choose ## the correct column, this column will be written to a data file in ## the chi_data directory of the project space ## -1=tagged by Athena 0=two column else &n_arrays_read from Ifeffit my $is_multicolumn = (Ifeffit::Files->is_multicolumn($file) and (not $force_chi)); my $bail = 0; if ($is_multicolumn) { Echo("$file is a multicolumn data file"); my $cols = $top -> Toplevel(-title=>"Artemis: multicolumn file ($file)", -class=>'horae'); $cols -> protocol(WM_DELETE_WINDOW => sub{$bail = 1; $cols->grabRelease; $cols->destroy;}); $cols -> bind('<Control-q>' => sub{$bail = 1; $cols->grabRelease; $cols->destroy;}); $cols -> iconimage($iconimage); $cols -> grab; my $left = $cols -> Frame() -> pack(-side=>'left', -fill=>'y', -expand=>1); my $right = $cols -> Frame() -> pack(-side=>'right', -fill=>'both', -expand=>1); my $databox = $right -> Scrolled('ROText', -scrollbars=>'se', -width=>50, -relief=>'sunken', -borderwidth=>2, -wrap=>'none') -> pack(-fill=>'both', -expand=>1); BindMouseWheel($databox); $databox->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $databox->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); do { local $/ = undef; open F, $file; $databox->insert('1.0', <F>); close F; }; $left -> Label(-text=>"Select a chi(k) column", @title2) -> pack(-side=>'top', -pady=>5); $paths{gsd} -> dispose("read_data(file=$file, group=t___oss)\n", 1); my @cols = split(" ", Ifeffit::get_string('$column_label')); my ($wn, $chi) = (@cols[0..1]); my $i = 0; my $top = $left -> Frame(-relief=>'groove', -borderwidth=>2) -> pack(-side=>'top', -anchor=>'n', -padx=>4, -pady=>4, -pady=>2); $top -> Label(-text=>'wavenumber', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-column=>1, -row=>0, -padx=>4, -pady=>2); $top -> Label(-text=>'chi(k)', -foreground=>$config{colors}{activehighlightcolor}) -> grid(-column=>2, -row=>0, -pady=>2); foreach my $c (@cols) { ++$i; my $j = $i; $top -> Label(-text=>$c, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-column=>0, -row=>$i, -sticky=>'e', -pady=>2); $top -> Radiobutton(-text=>"", -value=>$c, -variable=>\$wn, -command=>sub{($chi = ($j==5) ? $cols[0] : $cols[$j]) if ($wn eq $chi); my $command = "newplot(x=t___oss.$wn, y=t___oss.$chi, "; $command .= "title=\"current column selection\", xlabel=x, ylabel=y)\n"; $paths{gsd}->dispose($command, $dmode); }) -> grid(-column=>1, -row=>$i, -pady=>2); $top -> Radiobutton(-text=>"", -value=>$c, -variable=>\$chi, -command=>sub{($chi = ($j==5) ? $cols[0] : $cols[$j]) if ($wn eq $chi); my $command = "newplot(x=t___oss.$wn, y=t___oss.$chi, "; $command .= "title=\"current column selection\", xlabel=x, ylabel=y)\n"; $paths{gsd}->dispose($command, $dmode); }) -> grid(-column=>2, -row=>$i, -pady=>2); }; my $bottom = $left -> Frame() -> pack(-side=>'bottom', -fill=>'x', -expand=>1); my $ok = $left -> Button(-text=>'OK', @button2_list, -command=>sub{$cols->grabRelease; $cols->destroy}) -> pack(-side=>'left', -fill=>'x', -expand=>1); $left -> Button(-text=>'Cancel', @button2_list, -command=>sub{$bail=1; $cols->grabRelease; $cols->destroy}) -> pack(-side=>'right', -fill=>'x', -expand=>1); my $command = "newplot(x=t___oss.$wn, y=t___oss.$chi, "; $command .= "title=\"current column selection\", xlabel=x, ylabel=y)\n"; $paths{gsd}->dispose($command, $dmode); $ok -> focus; $cols -> waitWindow; unless ($bail) { ## transfer this column to its own data file in the project data folder my $fname = File::Spec->catfile($project_folder, "chi_data", "$chi.chi"); my ($count, $chi_orig) = (1, $chi); while (-e $fname) { $chi = $chi_orig . "_$count"; ++$count; $fname = File::Spec->catfile($project_folder, "chi_data", "$chi.chi"); }; $paths{gsd} -> dispose("set \$t___oss_title_01 = \"Artemis extracted data file -- Artemis version $VERSION\"\n", $dmode); $paths{gsd} -> dispose("write_data(file=$fname, \$t___oss_title_*, label=\"k chi\", t___oss.$wn, t___oss.$chi_orig)", $dmode); $paths{gsd} -> dispose("erase \@group t___oss\n", 1); &push_mru($file, 1, "data") unless $from_project; $stash = $fname; my $new = File::Spec->catfile($project_folder, "chi_data", basename($file)); copy($file, $new) unless ($file eq $new); $from_project = 1; }; }; Echo("Aborting read of multicolumn data file $file."), return if $bail; ## nope... this is a data file. import this data file into the project my $name = ($from_project) ? basename($file) : &push_mru($file, 1, "data"); $name = basename($stash) if $is_multicolumn; #my ($name, $pth, $suffix) = fileparse($file); #$current_data_dir = $pth; ## make a place to put the data my $project_data_dir = File::Spec->catfile($project_folder, "chi_data"); my $nme = basename($stash); my $bn = basename($stash, qw(.chi)); my $new = File::Spec->catfile($project_data_dir, $nme); ##($new = File::Spec->catfile($stash_dir, "toss")) if (length($new) > 127); my $count = 1; unless ($stash eq $new) { while (-e $new) { # care not to overwrite files $new = File::Spec->catfile($project_data_dir, $bn."_$count.chi"); ++$count; }; }; copy($stash, $new) unless ($stash eq $new); $stash = $new; my $label = unique_label($name); map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'normal')} (keys %widgets); map {$grab{$_}->configure(-state=>'normal')} (keys %grab); my $next = &next_data; my $group = $change || 'data' . $next; if ($change) { ## read the new data into ifeffit's memory my $command = "## Renewing data file:\n"; #if ($stash ne $file) { # $command .= "## actual file: $file\n"; # $command .= "## transfered to stash file: $stash\n"; #}; $command .= "read_data(file=\"$stash\", type=chi, group=ch___eck)\n\n"; $paths{$group} -> dispose($command, $dmode); Error("$file doesn't appear to be a data file"), return unless (&is_datafile); $command = "erase \@group ch___eck\n"; $command .= "read_data(file=\"$stash\", type=chi, group=$group)\n\n"; ## delete the old title lines from Ifeffit's memory my ($i, $titles) = (1, ""); my $string = join("", "\$", $group, "_title_", sprintf("%2.2d",$i)); my $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); while ($str !~ /^\s*$/) { $string = join("", "\$", $group, "_title_", sprintf("%2.2d",$i)); $paths{$group} -> dispose("$string = \"\"", $dmode); ++$i; $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); }; $paths{$group} -> dispose($command, $dmode); ## put the new item in the path list #$name = (split(/\./, $name))[0]; $paths{$group} -> make(file=>$stash, original_file=>$file, lab=>$label, is_rec=>0, with_bkg=>0, with_fit=>0, with_res=>0); ##$list -> hide('entry', $paths{$group}->get('id').".0"); ##$list -> hide('entry', $paths{$group}->get('id').".1"); ##$list -> hide('entry', $paths{$group}->get('id').".2"); $list -> entryconfigure($paths{$group}->get('id'), -text=>$label); if (not &uniform_k_grid($group)) { #$paths{$group} -> make(fix_chi => 1); $paths{$group} -> dispose("## this seems to be chi(k) data in need of fixing...\nfix_chik($group)", $dmode); my $command = "\$artemis_title1 = \"Artemis output file, path -- Artemis version $VERSION\"\n"; $command .= "\$artemis_title2 = \"Data interpolated onto even grid \"\n"; $command .= "write_data(file=$stash,\n"; $command .= wrap(" ", " ", "\$artemis_title*, \$${group}_title_*, $group.k, $group.chi)"); $paths{$group} -> dispose($command, $dmode); }; ## load up the new titles $i = 1; $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); while ($str !~ /^\s*$/) { $titles .= $str."\n"; ++$i; $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); }; $paths{$group} -> make(titles=>$titles); ## and display the new titles $widgets{op_titles} -> delete(qw(1.0 end)); $widgets{op_titles} -> insert('end', $titles); } else { $paths{gsd} -> dispose("## Reading data file: \n", $dmode); #if ($stash ne $file) { # $paths{gsd} -> dispose("## actual file: $file\n", $dmode); # $paths{gsd} -> dispose("## transfered to stash file: $stash\n", $dmode); #}; $paths{gsd} -> dispose("read_data(file=\"$stash\", type=chi, group=$group)\n\n", $dmode); Error("$file doesn't appear to be a data file"), return unless (&is_datafile); my $fit = $group . '.0'; #$name = (split(/\./, $name))[0]; ## handle the list entry for this data set if ($next > 0) { $paths{$group} = Ifeffit::Path -> new(id => $group, group => $group, type => 'data', sameas => 0, file => $stash, lab => $label, original_file => $file, family => \%paths); $list -> add($group, -text=>$label, -style=>$list_styles{enabled}); $list -> setmode($group, 'none'); $list -> add($group.".0", -text=>'Fit', -style=>$list_styles{enabled},); $list -> setmode($group.'.0', 'none'); $list -> hide('entry', $group.".0"); } else { # this is the first data set $list -> entryconfigure($paths{$group}->get('id'), -text=>$label); }; ## and set all the default values $paths{$group} -> make(group=>$group, file=>$stash, lab=>$label, original_file=>$file, fit_space => $config{data}{fit_space}, do_bkg => ($config{data}{fit_bkg}) ? 'yes' : 'no', kmin => $config{data}{kmin}, kmax => $config{data}{kmax}, dk => $config{data}{dk}, k1 => ($config{data}{kweight} == 1), k2 => ($config{data}{kweight} == 2), k3 => ($config{data}{kweight} == 3), rmin => $config{data}{rmin}, rmax => $config{data}{rmax}, dr => $config{data}{dr}, kwindow => $config{data}{kwindow}, rwindow => $config{data}{rwindow}, cormin => $config{data}{cormin}, ); # interpret the range parameters if ($paths{$group}->get('kmax') == 0) { $paths{$group}->make(kmax=>15); my ($epsk, $epsr, $suggest) = $paths{$group}->chi_noise; $suggest ||= 15; $paths{$group}->make(kmax=>$suggest); }; $paths{$group} -> fix_values(); ## the or-eq is necessary for the situation where an ff2chi was ## done before the data was read in $paths{$fit} ||= Ifeffit::Path -> new(id => $group.".0", type => 'fit', group => $group."_fit", sameas => $group, lab => 'Fit', parent => 0, family => \%paths); if (not &uniform_k_grid($group)) { #$paths{$group} -> make(fix_chi => 1); $paths{$group} -> dispose("## this seems to be chi(k) data in need of fixing...\nfix_chik($group)", $dmode); my $command = "\$artemis_title1 = \"Artemis output file, path -- Artemis version $VERSION\"\n"; $command .= "\$artemis_title2 = \"Data interpolated onto even grid \"\n"; $command .= "write_data(file=$stash,\n"; $command .= wrap(" ", " ", "\$artemis_title*, \$${group}_title_*, $group.k, $group.chi)"); $paths{$group} -> dispose($command, $dmode); }; ## other possible: eps_r toler do_real do_ph do_mag my ($i, $titles) = (1, ""); my $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); while ($str !~ /^\s*$/) { $titles .= $str."\n"; ++$i; $str = Ifeffit::get_string(join("", "\$", $group, "_title_", sprintf("%2.2d",$i))); }; $paths{$group} -> make(titles=>$titles); $widgets{op_titles} -> insert('end', $paths{$group}->get('titles')) if (($group eq 'data0') and ($widgets{op_titles}->get(qw(1.0 end)) =~ /^\s*$/)); }; $props{'Project title'} = "Fitting ".$paths{$group}->descriptor if $props{'Project title'} =~ /^(\<|$)/; &set_fit_button('fit'); ## save an autosave file... &save_project(0,1); ++$n_data; display_page($group); $file_menu->menu->entryconfigure($save_index, -state=>'normal'); # enable save data $file_menu->menu->entryconfigure($save_index+6, -state=>'normal'); plot('r', 0); if ($is_multicolumn) { Echo("Read column $name from $file"); } else { Echo("Read data from $file"); }; $top -> update(); project_state(0); return $group; }; ## this should be called immediately after a disposal of ## "read_data". It checks the $column_label ifeffit global variable, ## which ifeffit sets to "--undefined--" when it is thinks that it was ## given a file that was not actually data. sub is_datafile { my $col_string = Ifeffit::get_string('$column_label'); return (not ($col_string =~ /^--undefined--$/)); }; sub determine_version_from_project { my $zipfile = $_[0]; Archive::Zip::setErrorHandler( \&is_zip_error_handler ); my $zip = Archive::Zip->new(); die 'error reading project file $zipfile' unless $zip->read($zipfile) == AZ_OK; my $tmp = $paths{data0} -> find('artemis', 'tmp'); $zip -> extractMember("descriptions/artemis", $tmp); open T, $tmp; my $line = <T>; chomp $line; close T; unlink $tmp; my $vnum = $1 if ($line =~ /version (.+)$/); undef $zip; Archive::Zip::setErrorHandler( undef ); ($vnum = "DR" . $1) if ($vnum =~ /Development Branch Release (\d+)/); Echo("This project is from Artemis version $vnum"); return $vnum; }; ## check to see that input chi(k) data is on a rigorously uniform ## k-grid. also check that the first point is either 0 or 0.05. ## return 0 if this data fails either test. sub uniform_k_grid { my ($group) = @_; my @x = Ifeffit::get_array("$group.k"); return 0 unless ((abs($x[0]) < EPSILON) or ($x[0]-0.05 < EPSILON)); my $ok = 1; my $prev = sprintf "%.3f", $x[1] - $x[0]; foreach (2 .. $#x) { my $this = sprintf "%.3f", $x[$_] - $x[$_-1]; $ok = ( ($this eq $prev) and (abs($this-0.05) < EPSILON) ) ? 1 : 0; $prev = $this; return 0 if not $ok; }; return $ok; }; sub read_feff { my $file = ($_[0] =~ /^\^\^/) ? "" : $_[0]; my $nopaths = $_[1]; unless ($file) { ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $path = $current_data_dir || cwd; if (($_[0] =~ /^\^\^/) and ($paths{$current}->get('type') =~ /(feff|path)/)) { $path = $paths{$current}->get('path'); }; ## apparently some windows apps will save a text file with a ## Capitalized File Name... my $types; if ($_[0]) { # add a path $types = [['feffNNNN.dat and input files', [ 'feff*.dat', '*.inp', '*.INP', '*.Inp']], ['FEFF input files', ['feff.inp', 'FEFF.INP', 'Feff.Inp', 'Feff.inp']], ['feffNNNN.dat files', ['feff*.dat', 'FEFF*.DAT', 'Feff*.Dat', 'Feff*.dat']], ['input files', ['*.inp', '*.INP', '*.Inp']], ['All Files', '*'],]; } else { # read feff $types = [['FEFF input files', ['feff.inp', 'FEFF.INP', 'Feff.Inp', 'Feff.inp']], #['feffNNNN.dat files', ['feff*.dat', 'FEFF*.DAT', 'Feff*.Dat', 'Feff*.dat']], ['input files', ['*.inp', '*.INP', '*.Inp']], #['feffNNNN.dat and input files', [ 'feff*.dat', 'FEFF.INP', 'Feff.Inp', 'Feff.inp', '*.inp', '*.INP', '*.Inp']], ['All Files', '*'],]; }; $file = $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Import a Feff calculation"); return unless ($file); }; Echo("Could not find \"$file\""), return unless (-e $file); my ($name, $feff_path, $suffix) = fileparse($file); $current_data_dir = $feff_path; track({file=>$file, mode=>"reading from", command=>sub{my $size = -s $file; print "size : $size\n"}}) if $debug_file_path; my $data = $paths{$current}->data; ## assign an id to this feff calc my $id = $data . '.feff' . $n_feff; ## import this feff calc into the project by copying all files ## &initialize_project(0); my $project_feff_dir = &initialize_feff($id); ## copy all these feff files to the project feff folder opendir F, $feff_path; my @list = grep { (-f File::Spec->catfile($feff_path,$_)) and (lc($_) =~ /\.(bin|dat|inp|log|run)$/) } readdir F; closedir F; map { copy(File::Spec->catfile($feff_path,$_), $project_feff_dir) } @list; ## make sure that the feff.inp file is "feff.inp" copy($file, File::Spec->catfile($project_feff_dir, 'feff.inp')); my $exists = ''; my @nnnnlist; ## windows has an intensely stoopid setting where file extensions ## are not displayed in the file selection widget. in that case it ## is difficult to distinguish between feff.inp and feff.bin (a ## feff8 file option). this next line does something reasonable ## when feff.bin is selected. $name =~ s/\.bin$/\.inp/; if (lc($name) =~ /inp$/) { ## artemis wants the feff input file to be called feff.inp, ## regardless of what filename the user clicked on copy($file, File::Spec->catfile($project_feff_dir, 'feff.inp')); ## don't push to the MRU if this feff.inp comes from the tmp directory my $tmpdir = File::Spec->catfile($project_folder, "tmp"); my $thisdir = dirname($file); push_mru($file, 1, 'feff') unless same_directory($tmpdir, $thisdir); } else { ## this is a feffNNNN.dat file, not a feff.inp file, figure out ## which feff calc it's a part of push @nnnnlist, $name; foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'feff'); next unless same_directory($paths{$k}->{path}, $feff_path); $exists = $k; $id = $paths{$k}->get('id'); last; }; }; unless ($exists) { ## instantiate a new object $paths{$id} = Ifeffit::Path -> new(id => $id, type => 'feff', path => $project_feff_dir, data => $data, lab => 'FEFF'.$n_feff, mode => 2, family => \%paths, atoms_atoms => []); my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($id, $n_feff, 0, 0)) if $config{autoparams}{do_autoparams}; $paths{$id} -> make(autoparams=>[@autoparams]); if (lc($name) =~ /inp$/) { opendir D, $project_feff_dir or die "cannot read directory $project_feff_dir\n"; @nnnnlist = sort grep /feff\d{4}\.dat/i, readdir D; closedir D; if (@nnnnlist) { my $response; if ($nopaths) { $response = "No paths"; } else { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "How many feff paths do you want to import right now.", -title => 'Artemis: Question...', -buttons => ['No paths', 'Just the first', "The first $config{paths}{firstn}", 'All paths'], -default_button => 'All paths', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $response = $dialog->Show(); }; $paths{$id} -> make("feff.inp" => File::Spec->catfile($project_feff_dir, $name)); ## fetch list of feffNNNN.dat files Echo("Importing " . lc($response)); ($#nnnnlist = -1) if ($response eq 'No paths'); ($#nnnnlist = 0) if ($response eq 'Just the first'); ($#nnnnlist = $config{paths}{firstn}-1) if (($response =~ /^The first/) and ($#nnnnlist > $config{paths}{firstn}-1)); } else { ## this is the situation of importing a feff.inp that has not ## been run to produce the feffNNNN.dat files $exists = 1; ## setting this variable flags the incrementing of $n_feff 7 ## lines below and precludes a few other actions later in this ## sub }; }; $list -> add($id, -text=>'FEFF'.$n_feff, -style=>$list_styles{noplot}); $list -> setmode($id, 'close'); $list -> setmode($paths{$data}->get('id'), 'close') if ($list -> getmode($paths{$data}->get('id')) eq 'none'); ++$n_feff if $exists; }; ## do intrp unless ($exists) { my $intrp_ok = &do_intrp($id); $paths{$id} -> make(mode=>$paths{$id}->get('mode')+4); }; $list->selectionClear; if ($exists and ($exists =~ /^1$/)) { display_page($id); } elsif ($exists) { display_page($exists); } else { display_page($id); }; $exists or ++$n_feff; $file_menu -> menu -> entryconfigure($save_index+6, -state=>'normal'); $file_menu -> menu -> entryconfigure($save_index+4, -state=>($Tk::VERSION > 804) ? 'normal' : 'disabled'); # all paths my $i = 0; foreach my $f (sort {lc($a) cmp lc($b)} (@nnnnlist)) { #my $kid = $list -> addchild($id); (!$i) or ($i % 10) or Echo("Reading the ${i}th feffNNNN.dat file"); #fetch_nnnn($project_feff_dir, $f, join('.', $id, $i), $f); my $kid = fetch_nnnn($id, $project_feff_dir, $f); $exists = $kid if $exists; $list -> entryconfigure($kid, -style => $list_styles{$paths{$kid}->pathstate("enabled")}, -text => $paths{$kid}->get('lab')); ++$i; }; ## set display and increment feff counter &set_fit_button('fit'); ## save an autosave file... &save_project(0,1); project_state(0); return $id; }; sub save_all_paths { my $space = $_[0]; my $suff; SW: { $suff = '.chi', last SW if (lc($space) eq 'k'); $suff = '.rsp', last SW if (lc($space) eq 'r'); $suff = '.qsp', last SW if (lc($space) eq 'q'); }; my $dir = $top -> chooseDirectory(-initialdir => $current_data_dir, -title => "Artemis: Select a directory", #-mustexist => 1, ); Error("Saving all paths -- aborted. You did not select a directory."), return 0 unless $dir; $current_data_dir = $dir; Echo("Saving all included paths to files ..."); $top -> Busy; ## refresh the variables and title glob before writing out the paths my $command = "\n## saving all included paths to files\n"; ##$command .= &erase_all_variables; ##&read_gds2(1); # update gsd object if ($parameters_changed) { map { $command .= $_ -> write_gsd } (@gds); $parameters_changed = 0; }; my $titles = $widgets{op_titles}->get(qw(1.0 end)); my $n = 3; foreach my $t (split(/\n/,$titles)) { next if ($t =~ /^\s*$/); $command .= "\$artemis_title$n = \"$t\"\n"; ++$n; }; $paths{$current} -> dispose($command, $dmode); my $this_data = $paths{$current}->data; my $kw = $plot_features{kweight}; ($kw = $paths{$this_data}->default_k_weight) if ($kw eq 'kw'); foreach my $k (&path_list) { next unless ($k =~ /feff\d+\.(\d+)/); next unless $paths{$k}->get('include'); my $command = ""; my $group = Ifeffit::Path::pathgroup($k, \%paths); my $ii = $paths{$k}->index; ## my $parent = $paths{$k}->get('parent'); my $pathto = $paths{$k}->get('path'); $command .= $paths{$k} -> write_path($ii, $pathto, $config{paths}{extpp}, $stash_dir); $command .= "ff2chi($ii, group=$group)\n"; $command .= "\$artemis_title1 = \"Artemis output file, path -- Artemis version $VERSION\"\n"; $command .= "\$artemis_title2 = \"Path data from " . $paths{$k}->descriptor() . "\"\n"; $command .= "\$artemis_title$n = \"artemis: $group in $space space\"\n"; my $data = $paths{$k}->data; my $name = $paths{$k}->descriptor(); $name =~ s/[.:@&\/\\ ]/_/g; my $file = File::Spec->catfile($current_data_dir, $name.$suff); SWITCH: { (lc($space) eq 'k') and do { $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.k, $group.chi)"); last SWITCH; }; (lc($space) eq 'r') and do { #($paths{$k}->get('do_r')) and $command .= $paths{$k} -> write_fft($kw, $config{data}{rmax_out}); $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.r, $group.chir_re, " . "$group.chir_im, $group.chir_mag, $group.chir_pha)"); last SWITCH; }; (lc($space) eq 'q') and do { #($paths{$k}->get('do_r')) and #($paths{$k}->get('do_q')) and $command .= $paths{$k} -> write_fft($kw, $config{data}{rmax_out}); $command .= $paths{$k} -> write_bft(); $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.q, $group.chiq_re, " . "$group.chiq_im, $group.chiq_mag, $group.chiq_pha)"); last SWITCH; }; }; # end of SWITCH $paths{$k} -> dispose($command, $dmode); }; # end of loop over paths $top -> Unbusy; Echo("Saved all paths in $space space to $current_data_dir"); }; ## check to see if fit and bkg exist... sub save_data { my ($which, $space, $dont_ask) = @_; Echo("Want to save $which in $space space"); my $command = ""; ## get the correct group name my ($group, $lab); my $save = $current; if (($which eq 'path') and ($current_canvas ne 'path')) { Error("A path is not currently displayed."); return; }; if ($which eq 'path') { # prep a path for writing ## what about multiple feff calcs and indeces $group = Ifeffit::Path::pathgroup($current, \%paths); if ($current =~ /feff\d\.(\d+)/) { my $ii = $paths{$current}->index; my $pathto = $paths{$current}->get('path'); ##$command .= &erase_all_variables; ##&read_gds2(1); # update gsd object if ($parameters_changed) { map { $command .= $_ -> write_gsd } (@gds); $parameters_changed = 0; }; $command .= $paths{$current} -> write_path($ii, $pathto, $config{paths}{extpp}, $stash_dir); $command .= "ff2chi($ii, group=$group)\n"; }; } else { # prep data/fit/background for writing ## need to determine the data that corresponds to this feff|path|fit|bkg|res|diff $group = $paths{$current}->data; $lab = $paths{$group}->get('lab'); $lab = (split(/\./, $lab))[0]; $save = $group; ($which eq 'fit') and (($group, $lab, $save) = ($group."_fit", $lab."_fit", $group.".0")); ## ($which eq 'bkg') and (($group, $lab, $save) = ## ($group."_bkg", $lab."_bkg", $group.".2")); ## ($which eq 'res') and (($group, $lab, $save) = ## ($group."_res", $lab."_res", $group.".1")); }; ## get the output filename my $file; my $path = $current_data_dir || cwd; my ($desc, $suff); SW: { ($desc, $suff) = ('chi(k) files', '.chi'), last SW if (lc($space) eq 'k'); ($desc, $suff) = ('chi(R) files', '.rsp'), last SW if (lc($space) eq 'r'); ($desc, $suff) = ('chi(q) files', '.qsp'), last SW if (lc($space) eq 'q'); }; my $types = [[$desc, $suff], ['All Files', '*'],]; my $init; if ($paths{$current}->type eq 'path'){ my $name = $paths{$current}->descriptor(); $name =~ s/[.:@&\/\\ ]/_/g; $init = $name.$suff; } else { $init = $group.$suff; ($init = $lab.$suff) if $lab; }; ($init =~ s/[\\:\/\*\?\'<>\|]/_/g);# if ($is_windows); $file = $top -> getSaveFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>$init, -initialdir=>$path, -title => "Artemis: Save data"); return unless ($file); ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\". Check the permissions of that file."); return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; ## make the titles glob my $titles = $widgets{op_titles}->get(qw(1.0 end)); $command .= "\$artemis_title1 = \"Artemis output file, data -- Artemis version $VERSION\"\n"; my $n = 2; if ($which eq 'path') { $command .= "\$artemis_title$n = \"Path data from " . $paths{$current}->get('lab') . "\"\n"; ++$n; }; foreach my $l (split(/\n/, $paths{$current}->param_summary($plot_features{kweight}))) { $command .= "\$artemis_title$n = \"$l\"\n"; ++$n; }; foreach my $t (split(/\n/,$titles)) { next if ($t =~ /^\s*$/); $command .= "\$artemis_title$n = \"$t\"\n"; ++$n; }; $command .= "\$artemis_title$n = \"artemis: <".$paths{$save}->descriptor."> in $space space\"\n"; ## build the write_data command my $kw = $plot_features{kweight}; ($kw = $paths{$save}->default_k_weight) if ($kw eq 'kw'); SWITCH: { (lc($space) eq 'k') and do { my $suff = "chi"; ($paths{$save}->get('do_r')) and do { my $data = $paths{$current}->data; my $kw = ($plot_features{kweight} eq 'kw') ? $paths{$data}->default_k_weight() : $plot_features{kweight}; my $this = "$group.chi, k=$group.k, kweight=$kw, kmin=" . $paths{$data}->get('kmin') . ", kmax=" . $paths{$data}->get('kmax') . ", dk=" . $paths{$data}->get('dk') . ", rmax_out=" . $config{data}{rmax_out} . ", kwindow=" . $paths{$data}->get('kwindow') . ")"; $command .= wrap('fftf(', ' ', $this) . "\n"; $paths{$save} -> make(do_r=>0); }; $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.k, $group.$suff, $group.win)"); last SWITCH; }; (lc($space) eq 'r') and do { #($paths{$current}->get('do_r')) and ( $command .= $paths{$save} -> write_fft($kw, $config{data}{rmax_out}); $command .= $paths{$save} -> write_bft(); $paths{$save} -> dispose("___x = ceil($group.chir_mag)", 1); # scale window to plot my $scale = $plot_features{window_multiplier} * Ifeffit::get_scalar("___x"); $command .= "set $group.winout = $scale * $group.rwin\n"; $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.r, $group.chir_re, " . "$group.chir_im, $group.chir_mag, $group.chir_pha, $group.winout)"); last SWITCH; }; (lc($space) eq 'q') and do { $command .= $paths{$save} -> write_fft($kw, $config{data}{rmax_out}); $command .= $paths{$save} -> write_bft(); $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.q, $group.chiq_re, " . "$group.chiq_im, $group.chiq_mag, $group.chiq_pha)"); last SWITCH; }; }; $paths{$current} -> dispose($command, $dmode); Echo("Saved $which in $space space to $file"); }; sub save_selected { my $m = 0; foreach my $p ($list->info('selection')) { #my $pp = $p; #($pp = $1 . "_" . ("fit", "res", "bkg")[$2]) if ($p =~ /(data\d)\.(\d)/); next if ($paths{$p}->type =~ /(feff|gsd)/); ++$m }; Error("Saving file aborted. No plottable items are selected."), return 1 unless ($m); Error("You cannot save more than $limits{output_columns} groups to a single file. Sorry."), return if ($m>$limits{output_columns}); my $sp = $_[0]; $top->Busy; my ($x, $y, $mess) = ('','',''); SWITCH: { ($x, $y, $mess)=('k','chi', "chi(k)"), last SWITCH if ($sp eq 'k'); ($x, $y, $mess)=('k','chi', "k weighted chi(k)"), last SWITCH if ($sp eq 'k1'); ($x, $y, $mess)=('k','chi', "k^2 weighted chi(k)"), last SWITCH if ($sp eq 'k2'); ($x, $y, $mess)=('k','chi', "k^3 weighted chi(k)"), last SWITCH if ($sp eq 'k3'); ($x, $y, $mess)=('r','chir_mag', "the magnitude of chi(R)"), last SWITCH if ($sp eq 'rm'); ($x, $y, $mess)=('r','chir_re', "the real part of chi(R)"), last SWITCH if ($sp eq 'rr'); ($x, $y, $mess)=('r','chir_im', "the imaginary part of chi(R)"), last SWITCH if ($sp eq 'ri'); ($x, $y, $mess)=('q','chiq_mag', "the magnitude of chi(q)"), last SWITCH if ($sp eq 'qm'); ($x, $y, $mess)=('q','chiq_re', "the real part of chi(q)"), last SWITCH if ($sp eq 'qr'); ($x, $y, $mess)=('q','chiq_im', "the imaginary part of chi(q)"), last SWITCH if ($sp eq 'qi'); }; my $types = [['All Files', '*'],['Data Files', '*.dat']]; my $path = $current_data_dir || Cwd::cwd; my $yy = $y; ($yy = "chi".$1) if ($sp =~ /k(\d)/); my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>"selected.".$yy, -title => "Artemis: Save selected data"); $top->Unbusy, return unless $file; ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\". Check the permissions of that file."); $top -> Unbusy; return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; Echo("Saving $mess for the selected data ..."); $paths{$current} -> dispose("\n## saving selected data as columns in a file", $dmode); my @list = $list->info('selection'); my $command = "file=$file, \$selected_title_\*, " . $paths{$list[0]}->get('group') . ".$x"; my $precmd = ""; if ($parameters_changed) { map { $precmd .= $_ -> write_gsd(1) } (@gds); $parameters_changed = 0; }; $paths{$current}->dispose("\$selected_title_1 = \"Artemis output file, selected -- Artemis version $VERSION\"", $dmode); $paths{$current}->dispose("\$selected_title_2 = \"This file contains $mess from:\"", $dmode); my $erase = "erase \$selected_title_1\nerase \$selected_title_2\n"; my $ncol = 0; my $stan; my $kw = $plot_features{kweight}; my $this_data = $paths{$current}->data; ($kw = $paths{$this_data}->default_k_weight) if ($kw eq 'kw'); my @column_labels = ($x); foreach my $g (@list) { ##($g = $1 . "_" . ("fit", "res", "bkg")[$2]) if $g =~ /(data\d)\.(\d)/; next if ($paths{$g}->type =~ /(feff|gsd)/); my $group; my $this_label = $paths{$g}->descriptor(); push @column_labels, $this_label; # use DPL labels as column labels if ($paths{$g}->type eq 'path') { my $ind = $paths{$g} -> index; my $pathto = $paths{$g}->get('path'); $precmd .= $paths{$g} -> write_path($ind, $pathto, $config{paths}{extpp}, $stash_dir); $group = Ifeffit::Path::pathgroup($g, \%paths); next unless $group; $precmd .= "ff2chi($ind, group=$group)\n"; } elsif (($paths{$g}->{type} eq 'fit') and $paths{$g}->{parent}) { ## this is a fit, but not the parent of the fit branch unless ($paths{$g}->get('imported')) { ## read this fit into its group if it has not already been imported $precmd .= "read_data(file=\"" . $paths{$g}->get('fitfile') . "\",\n" . " type=chi, group=". $paths{$g}->get('group') . ")\n"; $paths{$g}->make(imported=>1); }; ## ## bkg plot has been requested ## if (($do_bkg) and (-e $paths{$g}->get('bkgfile'))) { ## unless ($paths{$g}->get('imported_bkg')) { ## (my $gr = $paths{$g}->get('group')) =~ s/fit/bkg/; ## ## read this fit into its group if it has not already been imported ## $precmd .= "read_data(file=\"" . ## $paths{$g}->get('bkgfile') . ## "\",\n type=chi, group=$gr)\n"; ## $paths{$g}->make(imported_bkg=>1); ## }; ## }; ## ## residual plot has been requested ## if ($do_res) { ## unless ($paths{$g}->get('imported_res')) { ## (my $gr = $paths{$g}->get('group')) =~ s/fit/res/; ## ## read this fit into its group if it has not already been imported ## $precmd .= "read_data(file=\"" . ## $paths{$g}->get('resfile') . ## "\",\n type=chi, group=$gr)\n"; ## $paths{$g}->make(imported_res=>1); ## }; ## }; }; if ($sp =~ /^r/) { $precmd .= $paths{$g} -> write_fft($kw, $config{data}{rmax_out}); } elsif ($sp =~ /^q/) { $precmd .= $paths{$g} -> write_fft($kw, $config{data}{rmax_out}); $precmd .= $paths{$g} -> write_bft(); }; my $grp = ($paths{$g}->type eq 'path') ? $group : $paths{$g}->get('group'); if ($sp =~ /k(\d)/) { $precmd .= "$grp.chi$1 = $grp.$x^$1 * $grp.$y\n"; $command .= ", $grp.chi$1"; $erase .= "erase $grp.chi$1\n"; } else { $command .= ", $grp.$y"; }; ++$ncol; my $ntit = $ncol+2; $paths{$g}->dispose("\$selected_title_$ntit = \"".$paths{$g}->descriptor()." (column " . eval("$ncol+1") . ")\"", $dmode); $erase .= "erase \$selected_title_$ntit\n" }; $Text::Wrap::huge = 'overflow'; ## remove blanks from column labels @column_labels = map { $_ =~ s/\s+/_/g; $_ } @column_labels; my $label = join(" ", @column_labels); $command = wrap("write_data(", " ", $command); $command .= ",\n label=\"$label\")"; $paths{$current} -> dispose($precmd, $dmode); $paths{$current} -> dispose($command, $dmode); $paths{$current} -> dispose($erase, $dmode); # clean up the mess Echo("Saved $mess for the selected data to \`$file\'"); $top->Unbusy; }; sub save_full_data { my $data = $paths{$current}->data; my ($space, $part); SWITCH: { ($space, $part) = ('k', 'chi'), last SWITCH if ($_[0] eq 'k'); ($space, $part) = ('r', 'chir_mag'), last SWITCH if ($_[0] eq 'r_mag'); ($space, $part) = ('r', 'chir_re'), last SWITCH if ($_[0] eq 'r_re'); ($space, $part) = ('r', 'chir_im'), last SWITCH if ($_[0] eq 'r_im'); ($space, $part) = ('q', 'chiq_mag'), last SWITCH if ($_[0] eq 'q_mag'); ($space, $part) = ('q', 'chiq_re'), last SWITCH if ($_[0] eq 'q_re'); ($space, $part) = ('q', 'chiq_im'), last SWITCH if ($_[0] eq 'q_im'); }; my $lab = $paths{$data}->descriptor; my $label = "$space "; my $kw = $plot_features{kweight}; ($kw = $paths{$data}->default_k_weight) if ($kw eq 'kw'); my $which = (($paths{$current}->type eq 'fit') and $paths{$current}->get('parent')) ? $current : $paths{$data.".0"}->get('thisfit'); my $types = [['All Files', '*'],['Data Files', '*.dat']]; my $path = $current_data_dir || Cwd::cwd; (my $init = $paths{$which}->descriptor) =~ s/[.:@&\/\\ ]+/_/g; $init .= "_full.$part"; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$init, -title => "Artemis: Save full data and fit"); ## make sure I can write to $file open F, ">".$file or do { Error("You cannot write to \"$file\". Check the permissions of that file."); $top -> Unbusy; return }; close F; my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; Echo("Saving full data and fit for ". $paths{$which}->descriptor . " ..."); $top->Busy; my ($command, $precmd) = ("", ""); my $n = 3; $paths{$data}->dispose("\$full_title_1 = \"Artemis output file, full data -- Artemis version $VERSION\"", $dmode); $paths{$data}->dispose("\$full_title_2 = \"This file contains the full data from from $lab\"", $dmode); my $erase = "erase \$full_title_1\nerase \$full_title_2\n"; my $header_file = $paths{$which}->get('fitfile'); $header_file =~ s/(data\d+)\.fit$/header.$1/; open H, $header_file; foreach (<H>) { chomp; my $l = substr($_, 2); $precmd .= "\$full_title_$n = \"$l\"\n"; $erase .= "erase \$full_title_$n\n"; ++$n; }; close H; ## foreach my $l (split(/\n/, $paths{$data}->param_summary($kw))) { ## $precmd .= "\$full_title_$n = \"$l\"\n"; ## ++$n; ## $erase .= "erase \$full_title_1\n"; ## }; (my $nospaces = $lab) =~ s/[.:@&\/\\ ]+/_/g; $label .= "$nospaces "; ## foreach my $t (split(/\n/,$titles)) { ## next if ($t =~ /^\s*$/); ## $command .= "\$artemis_title$n = \"$t\"\n"; ## ++$n; ## }; ## take care to do the FTs uising the parameters of the fit and not ## of the data! this is easiest done by doing write_fft and ## write_bft on the chosen fit and substituting in the correct ## ifeffit group name my $group = $paths{$which}->get('group'); my $data_group = $paths{$data}->get('group'); my $fft_command = $paths{$which} -> write_fft($kw, $config{data}{rmax_out}); my $bft_command = $paths{$which} -> write_bft(); ## --- data $command .= "\$full_title_\*, " . $paths{$data}->get('group') . ".$space, " . $paths{$data}->get('group') . ".$part, "; if ($space =~ /^k/) { (my $this_fft = $fft_command) =~ s/$group/$data_group/g; $precmd .= $this_fft; ##$precmd .= $paths{$data} -> write_fft($kw, $config{data}{rmax_out}); } elsif ($space =~ /^[rq]/) { (my $this_fft = $fft_command) =~ s/$group/$data_group/g; $precmd .= $this_fft; (my $this_bft = $bft_command) =~ s/$group/$data_group/g; $precmd .= $this_bft; ##$precmd .= $paths{$data} -> write_bft(); }; ## --- fit unless ($paths{$which}->get('imported')) { $precmd .= "read_data(file=\"" . $paths{$which}->get('fitfile') . "\",\n" . " type=chi, group=$group)\n"; $paths{$which}->make(imported=>1); }; if ($space =~ /^r/) { $precmd .= $fft_command; } elsif ($space =~ /^q/) { $precmd .= $fft_command; $precmd .= $bft_command; }; $command .= "$group.$part, "; $label .= "fit "; ## --- background if (-e $paths{$which}->get('bkgfile')) { (my $gr = $paths{$which}->get('group')) =~ s/fit/bkg/; unless ($paths{$which}->get('imported_bkg')) { ## read this fit into its group if it has not already been imported $precmd .= "read_data(file=\"" . $paths{$which}->get('bkgfile') . "\",\n type=chi, group=$gr)\n"; $paths{$which}->make(imported_bkg=>1); }; if ($space =~ /^r/) { (my $this_fft = $fft_command) =~ s/$group/$gr/g; $precmd .= $this_fft; } elsif ($space =~ /^q/) { (my $this_fft = $fft_command) =~ s/$group/$gr/g; $precmd .= $this_fft; (my $this_bft = $bft_command) =~ s/$group/$gr/g; $precmd .= $this_bft; }; $command .= "$gr.$part, "; $label .= "background "; }; ## --- residual (my $gr = $paths{$which}->get('group')) =~ s/fit/res/; unless ($paths{$which}->get('imported_res')) { ## read this fit into its group if it has not already been imported $precmd .= "read_data(file=\"" . $paths{$which}->get('resfile') . "\",\n type=chi, group=$gr)\n"; $paths{$which}->make(imported_res=>1); }; if ($space =~ /^r/) { (my $this_fft = $fft_command) =~ s/$group/$gr/g; $precmd .= $this_fft; } elsif ($space =~ /^q/) { (my $this_fft = $fft_command) =~ s/$group/$gr/g; $precmd .= $this_fft; (my $this_bft = $bft_command) =~ s/$group/$gr/g; $precmd .= $this_bft; }; $command .= "$gr.$part, "; $label .= "residual "; ## --- window $group = $paths{$data}->get('group'); if ($space =~ /^r/) { $paths{$data} -> dispose("___x = ceil($group.chir_mag)", 1); # scale window to plot my $scale = $plot_features{window_multiplier} * Ifeffit::get_scalar("___x"); $precmd .= "set $group.winout = $scale * $group.rwin\n"; } else { $paths{$data} -> dispose("___x = ceil($group.chi)", 1); # scale window to plot my $scale = $plot_features{window_multiplier} * Ifeffit::get_scalar("___x"); $precmd .= "set $group.winout = $scale * $group.win\n"; }; $command .= "$group.winout, "; $label .= "window"; $command = "write_data(file=$file,\n" . wrap(" ", " ", $command); $command .= "\n label=\"$label\")"; $paths{$which} -> dispose($precmd, $dmode); $paths{$which} -> dispose($command, $dmode); $paths{$which} -> dispose($erase, $dmode); # clean up the mess Echo("Saving full data and fit for ". $paths{$which}->descriptor . " ... done!"); $top->Unbusy; }; sub save_bkgsub_data { my $data = $paths{$current}->data; my $label = $paths{$current}->get("lab"); my $types = [['chi Files', '*.chi'], ['All Files', '*'],]; my $path = File::Spec->catfile($project_folder, "chi_data", ""); my $fname = basename($paths{$data}->get('file')); my @list = split(/\./, $fname); $fname = $list[0] . "_bkgsub." . $list[1]; my $file = $top -> getSaveFile(-filetypes=>$types, #(not $is_windows) ? # (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -initialfile=>$fname, -title => "Artemis: Save background subtracted data"); return unless $file; my $group = $paths{$data}->get('group'); my $command = "\$artemis_title1 = \"Artemis output file, bkgsub -- Artemis version $VERSION\"\n"; my $titles = $widgets{op_titles}->get(qw(1.0 end)); my $n = 2; foreach my $t (split(/\n/,$titles)) { next if ($t =~ /^\s*$/); $command .= "\$artemis_title$n = \"$t\"\n"; ++$n; }; $command .= "\$artemis_title$n = \"artemis: " . $paths{$data}->get('lab') . " as background subtracted chi(k)\"\n"; ## make and write bkgsub data if ($config{data}{bkgsub_window}) { $command .= "## note: weighting spline by window in background subtraction!!\n"; $command .= "set $group.chib = $group.chi - (${group}_bkg.chi*$group.win)\n"; } else { $command .= "set $group.chib = $group.chi - ${group}_bkg.chi\n"; }; $command .= "write_data(file=$file,\n" . wrap(" ", " ", "\$artemis_title*, $group.k, $group.chib)"); $paths{$data} -> dispose($command, $dmode); project_state(0); ## offer to reload the bkg sub data my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Would you like to replace the current data set with the background subtracted data?", -title => 'Athena: Replace data?', -buttons => [qw/Yes No/], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; if ($dialog->Show() eq 'Yes') { ##my $cdd_save = $current_data_dir; &read_data($paths{$current}->data, $file, 1); $paths{$current} -> make(lab=>"bkgsub " . $label); $list -> entryconfigure($paths{$current}->get('id'), -text=>$paths{$current}->get("lab")); ##$current_data_dir = $cdd_save; $paths{$data} -> make(do_bkg=>'no'); $temp{op_do_bkg} = 'no'; $plot_features{bkg} = 0; }; Echo("Saved background subtracted data to $file"); }; sub bulk_data { ## get a list of files from some directory to transfer my $path = $current_data_dir || Cwd::cwd; my $FSel = $top->FileSelect(-title => 'Artemis: transfer MANY data files to the project data folder', -width => 40, -directory=>$path); $FSel -> configure(-selectmode=>'extended'); my @data = $FSel->Show; Echo("Data transfer was aborted."), return unless (defined $data[0] and -f $data[0]); ## transfer 'em foreach my $d (@data) { my $new = File::Spec->catfile($project_folder, "chi_data", basename($d)); my $bn = basename($d, qw(.chi)); my $count = 1; while (-e $new) { # care not to overwrite files $new = File::Spec->catfile($project_folder, "chi_data", $bn."_$count.chi"); ++$count; }; copy($d, $new) unless ($d eq $new); }; project_state(0); ## offer to read one of these newly transfered data files &dispatch_read_data($paths{$current}->data, "", 1); }; sub unique_label { my $in = $_[0]; my $i = 1; my $name = $in; my $there = 0; map {($in eq $paths{$_}->get('lab')) and $there = 1} (&every_data); while ($there) { $there = 0; ++$i; $name = join(" ", $in, $i); map {($name eq $paths{$_}->get('lab')) and $there = 1} (&every_data); }; return $name; }; ## END OF THE FILE I/O SUBSECTION �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/firstshell.pl��������������������������������������������������������0000644�0001750�0001750�00000033413�10642747104�020242� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### QUICK FIRST SHELL FIT SUBSYSTEM ###=================================================================== sub firstshell { my $do_fit = $_[0]; ## do not do this unless there is one data set imported and no feff calculations my ($n,$ok,$d) = (0,0,""); foreach (&all_data) { ++$n; # counts data objects ++$ok if (-e $paths{$_}->get('file')); # counts actual data files $d = $_; }; if ($do_fit) { Error("No data!"), return if ($ok == 0); Error("Automated first shell fitting is for single data set fits only."), return if (($ok >= 2) or ($n >= 2)); Error("You need to delete all your Feff calculations before trying an automated first shell fit."), return if data_paths($d); }; my $data = $paths{$current}->data; my %fs_params = (coordination => '6-coordinate crystal', scatterer => 'O', distance => '2.0', absorber => $paths{$data}->get('fs_absorber') || 'Cu', edge => $paths{$data}->get('fs_edge') || 'K', do_fit => $do_fit, ); map {$_ -> configure(-state=>'disabled')} ($gsd_menu, $feff_menu, $paths_menu, $data_menu, $sum_menu, $fit_menu); #, $settings_menu); $edit_menu -> menu -> entryconfigure(13, -state=>'disabled'); SWITCH: { $opparams -> packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd -> packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff -> packForget(), last SWITCH if ($current_canvas eq 'feff'); $path -> packForget(), last SWITCH if ($current_canvas eq 'path'); $logviewer -> packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $current_canvas = 'firstshell'; my $fs = $fat -> Frame(-relief=>'flat', -borderwidth=>0, -highlightcolor=>$config{colors}{background}) -> pack(-fill=>'both', -expand=>1); my $frm = $fs -> Frame() -> pack(-side=>'top', -anchor=>'w', -padx=>6); $frm -> Label(-text=>"Automated first shell fit", @title2) -> pack(-side=>'left', -anchor=>'w', -padx=>4); $frm = $fs -> LabFrame(-label=>"Automated fit parameters", -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); $frm -> Label(-text => 'Absorbing atom: ', -width => 30, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor} ) -> grid(-row=>0, -column=>0, -sticky=>'e', -pady=>2); $frm -> Entry(-width=>5, -textvariable=>\$fs_params{absorber} ) -> grid(-row=>0, -column=>1, -sticky=>'w', -pady=>2); $frm -> Label(-text => 'Edge: ', -width => 30, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor} ) -> grid(-row=>1, -column=>0, -sticky=>'e', -pady=>2); $frm -> Optionmenu(-options=>[qw(K L1 L2 L3)], -textvariable=>\$fs_params{edge}, -borderwidth=>1, ) -> grid(-row=>1, -column=>1, -columnspan=>2, -sticky=>'w', -pady=>2); $frm -> Label(-text => 'Scattering atom: ', -width => 30, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor} ) -> grid(-row=>2, -column=>0, -sticky=>'e', -pady=>2); $frm -> Entry(-width=>5, -textvariable=>\$fs_params{scatterer} ) -> grid(-row=>2, -column=>1, -sticky=>'w', -pady=>2); $frm -> Label(-text => 'Distance: ', -width => 30, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor} ) -> grid(-row=>3, -column=>0, -sticky=>'e', -pady=>2); $frm -> Entry(-width=>5, -textvariable=>\$fs_params{distance} ) -> grid(-row=>3, -column=>1, -sticky=>'w', -pady=>2); $frm -> Label(-text => "A", #"Å", -anchor => 'w', -foreground => $config{colors}{activehighlightcolor} ) -> grid(-row=>3, -column=>2, -sticky=>'w', -pady=>2); $frm -> Label(-text => 'Coordination: ', -width => 30, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor} ) -> grid(-row=>4, -column=>0, -sticky=>'e', -pady=>2, -padx=>4); $frm -> Optionmenu(-options=>['4-coordinate crystal', '6-coordinate crystal', 'square planar', 'octahedral', 'tetrahedral'], -textvariable=>\$fs_params{coordination}, -borderwidth=>1, ) -> grid(-row=>4, -column=>1, -columnspan=>2, -sticky=>'ew', -pady=>2); $fs -> Button(-text=>'Do it!', @button3_list, -command => sub{firstshell_fit($fs, \%fs_params)}) -> pack(-side=>'top', -fill=>'x', -pady=>2, -padx=>2); $fs -> Button(-text=>'Cancel and return to the main window', @button3_list, -command=>sub{$fs->packForget; $current_canvas = ""; $edit_menu -> menu -> entryconfigure(13, -state=>'normal'); &display_properties; Echo("Restored normal view"); }) -> pack(-side=>'top', -fill=>'x', -pady=>8, -padx=>2); $fs -> Button(-text => 'Document: Automated first shell fit', @button2_list, -command => sub{pod_display("artemis_afs.pod")} ) -> pack(-side=>'bottom', -fill=>'x', -pady=>2); }; # 1. generate feff.inp from params # 2. insert feff.inp into feff.inp display # 3. run feff # 4. run fit sub firstshell_fit { my ($canvas, $rparams) = @_; Echo("Running automated first shell fit ..."); unless (lc($$rparams{absorber}) =~ /^$Ifeffit::Files::elem_regex$/) { Error("The absorber \"$$rparams{absorber}\" is not a valid element symbol. Automated fit aborted."); return; }; unless (lc($$rparams{scatterer}) =~ /^$Ifeffit::Files::elem_regex$/) { Error("The scatterer \"$$rparams{scatterer}\" is not a valid element symbol. Automated fit aborted."); return; }; if ($$rparams{distance} < 0) { Error("The distance cannot be negative. Automated fit aborted."); return; }; if ($$rparams{distance} < 1.2) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "$$rparams{distance} Angstroms is an unusually small value for distance. Are you sure you want to continue?", -title => 'Athena: Reading data', -buttons => [qw/OK Cancel/], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Automated first shell theory aborted."), return if ($response eq 'Cancel'); }; if ($$rparams{distance} > 2.9) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "$$rparams{distance} Angstroms is an unusually large value for distance. Are you sure you want to continue?", -title => 'Athena: Reading data', -buttons => [qw/OK Cancel/], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Automated first shell theory aborted."), return if ($response eq 'Cancel'); }; $canvas->packForget; $current_canvas = ""; $edit_menu -> menu -> entryconfigure(13, -state=>'normal'); &display_properties; Echo("Restored normal view"); project_state(0); $top -> Busy; ## override some config params my @save = ($config{general}{fit_query}, $config{autoparams}{third}, $config{autoparams}{third_type}, $config{autoparams}{fourth}, $config{autoparams}{fourth_type}); ($config{general}{fit_query}, $config{autoparams}{third}, $config{autoparams}{third_type}, $config{autoparams}{fourth}, $config{autoparams}{fourth_type}) = (0, 'c3', 'set', 'c4', 'set'); ## make the feff.inp file from the firstshell params if ($$rparams{coordination} =~ /^[46]-coordinate/) { make_feffinp_crystal($rparams); } else { make_feffinp_molecule($rparams); }; ## run the feff calc and import only the first path run_feff($current, 'Just the first'); ## set the degeneracy to 1 so that amp is "directly" interpretable as the ## coordination set_degeneracy(1); ## run the fit generate_script(1) if $$rparams{do_fit}; ## restore the config params ($config{general}{fit_query}, $config{autoparams}{third}, $config{autoparams}{third_type}, $config{autoparams}{fourth}, $config{autoparams}{fourth_type}) = @save; my $data = $paths{$current} -> data; $paths{$data} -> make(fs_absorber => $$rparams{absorber}, fs_edge => $$rparams{edge}, #fs_scatterer => $$rparams{scatterer}, #fs_distance => $$rparams{distance}, #fs_coordination => $$rparams{coordination}, ); $top -> Unbusy; Echo("Running automated first shell fit ... done!"); }; sub make_feffinp_crystal { my $rparams = $_[0]; ## 6 coordinate: space=f m -3 m, a=2*R abs=000 scat=1/2 1/2 1/2 ## 4 coordinate: space=F -4 3 m, a=4*R/sqrt(3) abs=000 scat=1/4 1/4 1/4 my ($a, $space, $x); SWITCH: { ($a, $space, $x) = (2*$$rparams{distance}, 'F m -3 m', 0.5), last SWITCH if ($$rparams{coordination} =~ /^6/); ($a, $space, $x) = (4*$$rparams{distance}/sqrt(3), 'F -4 3 m', 0.25), last SWITCH if ($$rparams{coordination} =~ /^4/); }; my $keywords = Xray::Atoms -> new(die=>1); $keywords -> make(identity => "Artemis $VERSION", quiet => 1, program => 'Artemis', core => $$rparams{absorber}, edge => $$rparams{edge}, space => $space, a => $a, rmax => 1.1*$a, ); $keywords -> make(title=>"Quick first shell theory: $$rparams{absorber}-$$rparams{scatterer}"); $keywords -> make(title=>"$$rparams{coordination}, $$rparams{distance} A, $$rparams{edge} edge"); my $cell = Xray::Xtal::Cell -> new(); $cell -> make( Space_group=>$space, A=>$a, ); my @sites; $sites[0] = Xray::Xtal::Site -> new(); $sites[0] -> make( X=>0.0, Y=>0.0, Z=>0.0, Element=>$$rparams{absorber} ); $sites[1] = Xray::Xtal::Site -> new(); $sites[1] -> make( X=>$x, Y=>$x, Z=>$x, Element=>$$rparams{scatterer} ); push @{$keywords->{sites}}, [$$rparams{absorber}, 0, 0, 0, $$rparams{absorber}, 1]; push @{$keywords->{sites}}, [$$rparams{scatterer}, $x, $x, $x, $$rparams{scatterer}, 1]; $cell -> populate(\@sites); my $trouble = $keywords -> verify_keywords($cell, \@sites, 1); if ($trouble) { $top -> Unbusy(); Error("Trouble found among the parameters. Atoms aborted."); return; }; my (@neutral, @cluster); build_cluster($cell, $keywords, \@cluster, \@neutral); my $text; my ($default_name, $is_feff) = &parse_atp("feff", $cell, $keywords, \@cluster, \@neutral, \$text); Echo("Made ATP output (feff6) for automated fit"); my $to = File::Spec->catfile($project_folder, "tmp", "feff.inp"); open F, ">".$to; print F $text; close F; read_feff($to); unlink $to; my $newname = "$$rparams{absorber} - $$rparams{scatterer}"; $paths{$current} -> make(lab=>$newname); $list -> itemConfigure($current, 0, -text=>$newname); }; sub make_feffinp_molecule { my $rparams = $_[0]; my $ihole = 1; SWITCH: { $ihole = 2, last SWITCH if (lc($$rparams{edge}) eq 'l1'); $ihole = 3, last SWITCH if (lc($$rparams{edge}) eq 'l2'); $ihole = 4, last SWITCH if (lc($$rparams{edge}) eq 'l3'); }; my $x = 0; GEOM: { $x = $$rparams{distance}, last GEOM if ($$rparams{coordination} eq 'square planar'); $x = $$rparams{distance}, last GEOM if ($$rparams{coordination} eq 'octahedral'); $x = sprintf("%.5f", $$rparams{distance}/sqrt(3)), last GEOM if ($$rparams{coordination} eq 'tetrahedral'); }; my $rmax = 2.1 * $$rparams{distance}; my $text = "\n TITLE Quick first shell theory: $$rparams{absorber}-$$rparams{scatterer}\n"; $text .= " TITLE $$rparams{coordination}, $$rparams{distance} A, $$rparams{edge} edge\n"; $text .= " HOLE $ihole 1.0\n\n"; $text .= " * mphase,mpath,mfeff,mchi\n"; $text .= " CONTROL 1 1 1 1\n"; $text .= " PRINT 1 0 0 0\n\n"; $text .= " RMAX $rmax\n\n"; $text .= " POTENTIALS\n"; $text .= " * ipot Z element\n"; my $z = get_Z($$rparams{absorber}); $text .= " 0 $z $$rparams{absorber}\n"; $z = get_Z($$rparams{scatterer}); $text .= " 1 $z $$rparams{scatterer}\n\n"; $text .= " ATOMS\n"; $text .= " * x y z ipot\n"; $text .= sprintf(" %8.5f %8.5f %8.5f 0\n", 0, 0, 0); if ($$rparams{coordination} eq 'square planar') { $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", $x, 0, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", -$x, 0, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", 0, $x, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", 0, -$x, 0); } elsif ($$rparams{coordination} eq 'octahedral') { $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", $x, 0, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", -$x, 0, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", 0, $x, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", 0, -$x, 0); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", 0, 0, $x); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", 0, 0, -$x); } elsif ($$rparams{coordination} eq 'tetrahedral') { $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", $x, $x, $x); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", -$x, -$x, $x); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", -$x, $x, -$x); $text .= sprintf(" %8.5f %8.5f %8.5f 1\n", $x, -$x, -$x); }; my $to = File::Spec->catfile($project_folder, "tmp", "feff.inp"); open F, ">".$to; print F $text; close F; read_feff($to); unlink $to; my $newname = "$$rparams{absorber} - $$rparams{scatterer}"; $paths{$current} -> make(lab=>$newname); $list -> itemConfigure($current, 0, -text=>$newname); }; ## END OF THE QUICK FIRST SHELL FIT SUBSYSTEM �����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/log.pl���������������������������������������������������������������0000644�0001750�0001750�00000013327�10630012553�016634� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### log file subsystem ###=================================================================== sub log_file_display { my $which = $_[0] || 'results'; $which = 'results' unless (($which eq 'results') or ($which eq 'files')); my $is_busy = grep (/Busy/, $top->bindtags); $top -> Busy unless $is_busy; $notes{$which} -> delete('1.0', 'end'); my $log = $_[1] || File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count}), "log"); ##print join("!", @_), $/; ##print join("|", $log, @log_type), $/; Echo("Could not read log file \"$log\""), return unless (-e $log); SWITCH:{ ## raw log file ($log_type[1] eq 'raw') and do { open F, $log; while (<F>) { $_ =~ s{\r}{} if not $is_windows; if ($_ =~ /^!!/) { $notes{$which} -> insert('end', $_, 'warning'); } elsif ($_ =~ /\.\.$/) { $notes{$which} -> insert('end', $_, 'pathid'); } else { $notes{$which} -> insert('end', $_); }; } $notes{$which} -> yviewMoveto(0); close F; last SWITCH; }; ## quick view ($log_type[1] eq 'quick') and do { my $data = Ifeffit::ArtemisLog -> new($log); my $was_sum = grep {/Fitting was not performed./} ($data->get('warnings')); ## header $notes{$which} -> insert('end', "Project title : " . $data -> get('Project title') . "\n"); $notes{$which} -> insert('end', "Comment : " . $data -> get('Comment') . "\n"); $notes{$which} -> insert('end', "Figure of merit : " . $data -> get('Figure of merit') . "\n"); ## statistics $notes{$which} -> insert('end', $data->stats) unless $was_sum; ## guesses $notes{$which} -> insert('end', $data->guess); ## restraints $notes{$which} -> insert('end', $data->restraint); ## afters $notes{$which} -> insert('end', $data->after); undef $data; last SWITCH; }; ## columnar view ($log_type[1] eq 'column') and do { my $data = Ifeffit::ArtemisLog -> new($log); #print Data::Dumper->Dump([$data], [qw(*data)]); #$top -> Unbusy unless $is_busy; #return; my $was_sum = grep {/Fitting was not performed./} ($data->get('warnings')); $notes{$which} -> insert('end', $data->header); $notes{$which} -> insert('end', $data->stats) unless $was_sum; $notes{$which} -> insert('end', $data->guess); if ($data->list('def')) { my $wsp = &which_set_path; ($wsp)? $notes{$which} -> insert('end', $data->def($paths{$wsp}->descriptor())) : $notes{$which} -> insert('end', $data->def); }; $notes{$which} -> insert('end', $data->restraint) if $data->list('restraint'); $notes{$which} -> insert('end', $data->set) if $data->list('set'); $notes{$which} -> insert('end', $data->after) if $data->list('after'); $notes{$which} -> insert('end', $data->correlations) unless $was_sum; ## restraints data_header columns foreach my $d ($data->list('data')) { my $l = 0; foreach my $p ($data->get($d, 'paths')) { ($l = length($p)) if (length($p) > $l); }; my $spacer = " " x $l; $l+=3; my $labels = " path" . $spacer . "degen amp sigma^2 e0 reff delta_R R\n"; $notes{$which} -> insert('end', $data->dataparams($d,0)); ## tables of path param values $notes{$which} -> insert('end', $labels); $notes{$which} -> insert('end', " " . "-" x length($labels) . "--\n"); my $pattern = ' %-' . $l . join(" ", qw(s %9.5f %9.3f %9.5f %9.5f %9.5f %9.5f %9.5f %s)); foreach my $p ($data->get($d, 'paths')) { $notes{$which} -> insert('end', sprintf($pattern, "\"".$p."\"", $data->get($d, $p, 'degen'), $data->get($d, $p, 's02'), $data->get($d, $p, 'ss2'), $data->get($d, $p, 'e0'), $data->get($d, $p, 'r')-$data->get($d, $p, 'dr'), $data->get($d, $p, 'dr'), $data->get($d, $p, 'r'), "\n" )); }; $notes{$which} -> insert('end', "\n"); my $write_second_table = 0; my $epsilon = 0.000001; foreach my $p ($data->get($d, 'paths')) { foreach my $param (qw(ei 3rd 4th dphase)) { ++$write_second_table if (abs($data->get($d, $p, $param)) > $epsilon); }; }; if ($write_second_table) { $pattern = ' %-' . $l . join(" ", qw(s %9.5f %9.5f %9.5f %9.5f %s)); $labels = " path" . $spacer . "ei 3rd 4th dphase\n"; $notes{$which} -> insert('end', $labels); $notes{$which} -> insert('end', " " . "-" x length($labels) . "--\n"); foreach my $p ($data->get($d, 'paths')) { $notes{$which} -> insert('end', sprintf($pattern, "\"".$p."\"", $data->get($d, $p, 'ei'), $data->get($d, $p, '3rd'), $data->get($d, $p, '4th'), $data->get($d, $p, 'dphase'), "\n" )); }; }; $notes{$which} -> insert('end', "\n"); $notes{$which} -> insert('end', "\n"); }; last SWITCH; }; ## operational view ($log_type[1] eq 'operational') and do { my $data = Ifeffit::ArtemisLog -> new($log); ## header $notes{$which} -> insert('end', $data->header); my $was_sum = grep {/Fitting was not performed./} ($data->get('warnings')); $notes{$which} -> insert('end', $data->stats) unless $was_sum; foreach my $d ($data->list('data')) { $notes{$which} -> insert('end', $data->dataparams($d,0)); } last SWITCH; }; }; $top -> Unbusy unless $is_busy; }; sub set_log_style { return ('Raw log file', 'raw') if ($_[0] eq 'raw'); return ('Quick view', 'quick') if ($_[0] eq 'quick'); return ('Column view', 'column') if ($_[0] eq 'column'); }; ## END OF THE LOG SUBSYSTEM ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/palettes.pl����������������������������������������������������������0000644�0001750�0001750�00000067477�10655640104�017721� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ## THE PALETTES SUBSECTION sub display_file { my ($type, $fname) = @_; Echo("No feff calculation!"), return if (($type eq 'path') and ($n_feff == 0)); SWITCH: { last SWITCH if ($type =~ /^\s*$/); $fname = $paths{$current}->get($fname), last SWITCH if ($type eq 'feff') ; $fname = File::Spec->catfile($paths{$current}->get('path'), $paths{$current}->get('feff')), last SWITCH if (($type eq 'path') and ($fname eq 'this')); $fname = File::Spec->catfile($paths{$current}->get('path'), $fname), last SWITCH if ($type eq 'path'); ## dereference the group that a fit or bkg is the same as $fname = $paths{$current}->get('file'), last SWITCH if (($type eq 'data') and ($fname eq 'this') and $paths{$current}->get('sameas')); ## dereference the group that a path or feff refers to $fname = $paths{$current}->get('file'), last SWITCH if (($type eq 'data') and ($fname eq 'this') and ($current =~ /feff\d+/)); $fname = $paths{$current}->get('file'), last SWITCH if (($type eq 'data') and ($fname eq 'this')); Echo("Want to display $fname"), return unless ($type eq 'file'); }; ## paths file, deal with feff6 vs. feff8!! ($fname = substr($fname, 0, -9)."path00.dat") if (($fname =~ /paths\.dat$/) and (not -e $fname)); Echo("You have not read any data yet"), return unless (defined $fname); Echo("The file you asked for could not be found"), return unless (-e $fname); Echo("Displaying $fname"); $current_file = $fname; $notes{files} -> delete(qw(1.0 end)); my $was_mac = $paths{data0} -> fix_mac($fname, $stash_dir, lc($config{general}{mac_eol}), $top); return, Echo("\"$fname\" had Macintosh EOL characters and was skipped.") if ($was_mac eq "-1"); if ($was_mac !~ m{^(?:0|-?1)}) { Echo("\"$fname\" had Macintosh EOL characters and was fixed."); $fname = $was_mac; }; Echo("Could not find \"$fname\""), return unless (-e $fname); open F, "$fname" or die "Could not open $fname for viewing.\n"; while (<F>) { $_ =~ s{\r}{}g if not $is_windows; $notes{files} -> insert('end', $_); }; close F; $notes{files} -> yviewMoveto(0); $top -> update; raise_palette('files'); }; sub show_things { if ($_[0] eq 'paths') { my $error = ""; $error .= &verify_parens; if ($error) { post_message($error, "Error Messages"); Error("cannot show paths due to errors in parameters and math expressions"); return; }; }; $paths{data0}->dispose("show \@$_[0]", $dmode); $top -> update(); raise_palette('ifeffit'); }; sub show_defs { my $which = &which_set_path; if ($which) { $paths{data0}->dispose("\n## Evaluating def parameters using " . $paths{$which}->descriptor(), $dmode); $paths{data0}->dispose("set path_index=" . $paths{$which}->get('fit_index'), $dmode); }; my %seen; my @defs; foreach my $p (@gds) { push @defs, $p->name if ($p->type eq 'def'); }; $paths{data0}->dispose("show " . join(" ", @defs), $dmode); $top -> update(); raise_palette('ifeffit'); }; ## $pal : key for %notes hash ## $init : value for -initialfile ## $title : value for -title ## $t : anon array of values for $types list ## $prepend : text string to prepend to contents of $notes{$pal} ## $append : text string to append to contents of $notes{$pal} sub save_from_palette { my ($pal, $init, $title, $t, $prepend, $append) = @_; ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $path = $current_data_dir || cwd; ##$path = File::Spec->catfile($project_folder, "log_files") if ($pal eq 'results'); ##$path = File::Spec->catfile($project_folder, "log_files") if ($pal =~ /report/); ##$path = File::Spec->catfile($project_folder, "log_files") if ($init =~ /report/); my $types = ($t) ? [$t, ['All Files', '*']] : [['All Files', '*'], ['Input Files', '*.inp']]; ($init =~ s/[\\:\/\*\?\'<>\|]/_/g);# if ($is_windows); my $file = $top -> getSaveFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>$init||$generic_name, -initialdir=>$path, -title => $title); return unless ($file); my ($name, $pth, $suffix) = fileparse($file); #if ($pal eq 'results') { # project_state(0) if sub_directory($pth, $project_folder); #} else { $current_data_dir = $pth; #}; open F, ">".$file or do { Error("You cannot write to \"$file\"."); return }; print F $prepend, $notes{$pal}->get(qw(1.0 end)), $append; close F; $generic_name = "artemis.stuff"; Echo("Saved contents of $pal palette to $file"); }; ## post a text message to the "messages" palette ## args: 0:text of message 1:id string 2:hide palette sub post_message { $notes{messages} -> delete(qw(1.0 end)); $notes{messages} -> insert('end', $_[0]||""); $notes{messages} -> yviewMoveto(0); ##$current_file = $_[1] || ""; $top -> update; raise_palette('messages') unless $_[2]; }; sub raise_palette { ##($update->state() eq "normal") ? $update->deiconify; $update->raise; $notebook->raise($_[0]); }; sub write_results_header { my ($fh, $r_fit) = @_; foreach ('Project title', 'Comment', 'Prepared by', 'Contact', 'Started', 'Last fit', 'Environment') { my $this = $_; ($this = "This fit at") if ($this eq 'Last fit'); print $fh sprintf("%-15s : ", $this); print($fh "\n"), next if (not defined($props{$_})); print($fh "\n"), next if ($props{$_} =~ /^\<.*\>$/); print($fh "\n"), next if ($props{$_} =~ /^\s*$/); print $fh "$props{$_}\n"; }; my $string = q{}; foreach my $d (&all_data) { $string .= '"' . $paths{$d}->get('lab') . '", '; }; chop $string; chop $string; print $fh sprintf("%-15s : %s\n", "Data sets", $string); print $fh sprintf("%-15s : %s\n", "Fit label", $$r_fit{label}); print $fh sprintf("%-15s : %s\n", "Figure of merit", $$r_fit{fom}); print $fh "\n" . "=" x 60 . "\n\n"; }; sub write_results { my ($fh, $how, $how_many) = @_; ## how=1 means fit, how=2 means summation ## compile a list of parameters in a sensible order my %seen; # see The Perl Cookbook, 4.6, p. 102, # need to weed out repeated params my @all = grep { $_->{name} } @gds; my (@params, @defs, @sets, @restraints, @afters); foreach my $p (@gds) { push @params, lc($p->name) if ($p->type eq 'guess'); push @defs, lc($p->name) if ($p->type eq 'def'); push @sets, lc($p->name) if ($p->type eq 'set'); push @restraints, lc($p->name) if ($p->type eq 'restrain'); push @afters, lc($p->name) if ($p->type eq 'after'); }; $paths{data0}->dispose("show \@variables", 1); my ($lines, $response) = (Ifeffit::get_scalar('&echo_lines'), ""); my @bkg; foreach my $i (1 .. $lines) { my $this = (split(" ", Ifeffit::get_echo()))[0]; push @bkg, $this if ($this =~ /^bkg\d\d_\d\d$/); }; my @things = ('n_idp n_varys chi_square chi_reduced r_factor epsilon_k epsilon_r', @params, @defs, @bkg); my %things = ("n_idp" => "Independent points ", "n_varys" => "Number of variables ", "chi_square" => "Chi-square ", "chi_reduced" => "Reduced Chi-square ", "r_factor" => "R-factor ", "epsilon_k" => "Measurement uncertainty (k) ", "epsilon_r" => "Measurement uncertainty (R) ", "data_total" => "Number of data sets ", ); if ($how == 1) { $paths{data0}->dispose("show n_idp n_varys chi_square chi_reduced r_factor epsilon_k epsilon_r data_total\n", 1); ($lines, $response) = (Ifeffit::get_scalar('&echo_lines'), ""); map {$response .= Ifeffit::get_echo()."\n"} (1 .. $lines); foreach my $k (keys %things) { $response =~ s/($k)\s+/$things{$k}/eg; }; } else { my $this = $paths{$paths{$current}->data}->descriptor(); $response .= sprintf("%-70s\n", "!! FITTING WAS NOT PERFORMED."); $response .= sprintf("%-70s", "!! Summation performed for data set \"$this\" using $how_many paths."); }; print $fh $response."\n"; $response = ""; if (@Ifeffit::Tools::buffer) { print $fh "!! \n"; print $fh "!! WARNING. The following variables had no effect on the fit: \n"; map {push @bad_params, $_; printf $fh "!! >> %-58s\n", $_} @Ifeffit::Tools::buffer; print $fh "!! \n"; print $fh "!! Uncertainties could not be estimated. \n"; print $fh "!! \n"; }; print $fh "\nGuess parameters +/- uncertainties (initial guess):\n"; foreach my $p (@gds) { next unless ($p->{type} eq 'guess'); my $string; ## this variable had no effect on the fit ... if (grep {/$p/} @Ifeffit::Tools::buffer) { ## ... and was guessed as a math expr. if ($p->{mathexp} !~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) { $string = sprintf(" %-15s = %12.7f : no effect on the fit (guessed as %s)\n", $p->name, $p->bestfit, $p->mathexp); ## ... and was guessed as a number } else { $string = sprintf(" %-15s = %12.7f : no effect on the fit (%.4g)\n", $p->name, $p->bestfit, $p->mathexp); }; ## this variable was guessed as a math expr. } elsif ($p->{mathexp} !~ /^\s*-?(\d+\.?\d*|\.\d+)\s*$/) { $string = sprintf(" %-15s = %12.7f +/- %12.7f (guessed as %s)\n", $p->name, $p->bestfit, $p->error, $p->mathexp); } else { ## this variable was guessed as a number $string = sprintf(" %-15s = %12.7f +/- %12.7f (%.4f)\n", $p->name, $p->bestfit, $p->error, $p->mathexp); }; print $fh $string; }; if (@defs) { print $fh "\nDef parameters"; my $which = &which_set_path; print $fh " (using \"" . $paths{$which}->descriptor() . "\")" if ($which); print $fh ":\n"; }; foreach (@gds) { next unless ($_->{type} eq 'def'); my $string = sprintf(" %-15s = %12.7f\n", $_->{name}, $_->{bestfit}); print $fh $string; }; @restraints and print $fh "\nRestraints:\n"; foreach (@gds) { next unless ($_->{type} eq 'restrain'); my $string = sprintf(" %-15s = %12.7f := %s \n", $_->name, $_->bestfit, $_->mathexp); print $fh $string; }; @sets and print $fh "\nSet parameters:\n"; foreach (@gds) { next unless ($_->{type} eq 'set'); my $string = sprintf(" %-15s = %s\n", $_->name, $_->mathexp); print $fh $string; }; @afters and print $fh "\nAfter-fit parameters:\n"; foreach (@gds) { next unless ($_->{type} eq 'after'); my $string = sprintf(" %-15s : %12.7f = %s\n", $_->name, $_->bestfit, $_->mathexp); print $fh $string; }; @bkg and print $fh "\nBackground parameters +/- uncertainties:\n"; foreach (@bkg) { my $string = sprintf " %-15s = %12.7f +/- %12.7f\n", $_, Ifeffit::get_scalar($_), Ifeffit::get_scalar("delta_$_"); print $fh $string; }; my $first = &first_data; }; sub write_opparams { my ($fh, $d) = @_; my @lines = (); push @lines, sprintf("file: %s", $paths{$d}->get('file')); push @lines, "title lines:"; foreach my $t (split(/\n/, $paths{$d}->get('titles'))) { push @lines, " ".$t; }; push @lines, ""; push @lines, sprintf("k-range = %.3f - %.3f", $paths{$d}->get('kmin'), $paths{$d}->get('kmax')); push @lines, sprintf("dk = %.3f", $paths{$d}->get('dk')); push @lines, sprintf("k-window = %s", $paths{$d}->get('kwindow')); my @kw = (); push @kw, 1 if $paths{$d}->get('k1'); push @kw, 2 if $paths{$d}->get('k2'); push @kw, 3 if $paths{$d}->get('k3'); push @kw, 1 unless @kw; push @kw, $paths{$d}->{karb} if $paths{$d}->get('karb'); push @lines, sprintf("k-weight = %s", join(",", @kw)); push @lines, sprintf("R-range = %.3f - %.3f", $paths{$d}->get('rmin'), $paths{$d}->get('rmax')); push @lines, sprintf("dR = %.3f", $paths{$d}->get('dr')); push @lines, sprintf("R-window = %s", $paths{$d}->get('rwindow')); my $bkg = "none"; ($bkg = "fitted spline") if ($paths{$d}->get('do_bkg') eq 'yes'); ($bkg = "previous fit spline") if $paths{$d}->get('use_bkg'); push @lines, sprintf("fitting space = %s", $paths{$d}->get('fit_space')); push @lines, sprintf("background function = %s", $bkg); my $n_bkg_params = 0; if ($paths{$d}->get('do_bkg') eq 'yes') { $n_bkg_params = ($paths{$d}->get('kmax') - $paths{$d}->get('kmin') + $paths{$d}->get('dk')) * $paths{$d}->get('rmin') * 2 / PI; $n_bkg_params = round($n_bkg_params) + 1; push @lines, sprintf("spline parameters = %d", $n_bkg_params); }; if (lc($paths{$d}->get('pcpath')) eq 'none') { push @lines, "phase correction = none"; } else { push @lines, sprintf("phase correction = %s", $paths{$paths{$d}->get('pcpath')}->descriptor()); }; push @lines, "fit the difference spectrum" if $paths{$d}->get('fit_diff'); push @lines, "\n"; ## compute chi-square and R-factor for this data set and for all its k-weightings my (@datasum, @diffsum, $ndata) = ((), (), 0); if (lc($paths{$d}->get('fit_space')) eq 'k') { my @k = Ifeffit::get_array($paths{$d}->get('group').".k"); my @chi = Ifeffit::get_array($paths{$d}->get('group').".chi"); my @fit = Ifeffit::get_array($paths{$d}->get('group')."_fit.chi"); my $i = 0; foreach my $w ($paths{$d}->group_weights) { $datasum[$i] = 0; $ndata = 0; foreach (0 .. $#k) { next if ($k[$_] < $paths{$d}->get('kmin')); last if ($k[$_] > $paths{$d}->get('kmax')); $datasum[$i] += ($chi[$_]*$k[$_]**$w)**2; $diffsum[$i] += ($chi[$_]*$k[$_]**$w - $fit[$_]*$k[$_]**$w)**2; ++$ndata; }; ++$i; }; } elsif (lc($paths{$d}->get('fit_space')) eq 'r') { my $i = 0; foreach my $w ($paths{$d}->group_weights) { ## bring fit up to date in R space for this k-weight $paths{$d}->dispose($paths{$d}->write_fft($w, $config{data}{rmax_out}), $dmode); $paths{$d.".0"}->dispose($paths{$d.".0"}->write_fft($w, $config{data}{rmax_out}), $dmode); my @r = Ifeffit::get_array($paths{$d}->get('group').".r"); my @chi = Ifeffit::get_array($paths{$d}->get('group').".chir_re"); my @chi2 = Ifeffit::get_array($paths{$d}->get('group').".chir_im"); my @fit = Ifeffit::get_array($paths{$d}->get('group')."_fit.chir_re"); my @fit2 = Ifeffit::get_array($paths{$d}->get('group')."_fit.chir_im"); my $rmin = $paths{$d}->get('rmin'); ($rmin = 0) if (lc($paths{$d}->get('do_bkg')) eq 'yes'); $datasum[$i] = 0; $ndata = 0; foreach (0 .. $#r) { next if ($r[$_] < $rmin); last if ($r[$_] > $paths{$d}->get('rmax')); $datasum[$i] += $chi[$_]**2 + $chi2[$_]**2; $diffsum[$i] += ($chi[$_]-$fit[$_])**2 + ($chi2[$_]-$fit2[$_])**2; ++$ndata; }; ++$i; }; } elsif (lc($paths{$d}->get('fit_space')) eq 'q') { my $i = 0; foreach my $w ($paths{$d}->group_weights) { ## bring this group up to date in q space for this k-weight $paths{$d}->dispose($paths{$d}->write_fft($w, $config{data}{rmax_out}), $dmode); $paths{$d}->dispose($paths{$d}->write_bft(), $dmode); $paths{$d.".0"}->dispose($paths{$d.".0"}->write_fft($w, $config{data}{rmax_out}), $dmode); $paths{$d.".0"}->dispose($paths{$d.".0"}->write_bft(), $dmode); my @q = Ifeffit::get_array($paths{$d}->get('group').".q"); my @chi = Ifeffit::get_array($paths{$d}->get('group').".chiq_re"); my @chi2 = Ifeffit::get_array($paths{$d}->get('group').".chiq_im"); my @fit = Ifeffit::get_array($paths{$d}->get('group')."_fit.chiq_re"); my @fit2 = Ifeffit::get_array($paths{$d}->get('group')."_fit.chiq_im"); foreach (0 .. $#q) { next if ($q[$_] < $paths{$d}->get('kmin')); last if ($q[$_] > $paths{$d}->get('kmax')); $datasum[$i] += $chi[$_]**2 + $chi2[$_]**2; $diffsum[$i] += ($chi[$_]-$fit[$_])**2 + ($chi2[$_]-$fit2[$_])**2; ++$ndata; }; ++$i; }; }; if (-e $paths{$d}->get('file')) { my $rfactor = 0; $rfactor += $diffsum[$_]/$datasum[$_] foreach (0 .. $#diffsum); $rfactor /= ($#diffsum+1); my @noise = $paths{$d}->chi_noise; my $epsilon = (lc($paths{$d}->get('fit_space')) eq 'r') ? $noise[1] : $noise[0]; my $nidp = Ifeffit::get_scalar("n_idp"); #print join(" ", $rfactor, @noise, $epsilon, $nidp, $ndata, $/); my $chisqr = 0; $chisqr += ($nidp*$diffsum[$_]) / ($ndata*$epsilon**2) foreach (0 .. $#diffsum); #push @lines, "These are not yet computed quite right in all situations..."; #push @lines, sprintf("Chi-square for this data set = %.5f", $chisqr); push @lines, sprintf("R-factor for this data set = %.5f", $rfactor); if ($#diffsum) { my $i = 0; foreach my $w ($paths{$d}->group_weights) { push @lines, sprintf("R-factor with k-weight=$w for this data set = %.5f", $diffsum[$i]/$datasum[$i]); ++$i; }; }; }; foreach my $l (@lines) { print $fh " $l\n"; }; }; ## in the case of a log file for a summation, only write out those ## paths included in the sum sub write_paths { my ($fh, $d, $how, $how_many, $rhash) = @_; my @included = @{$paths{$d}->get('included')}; my @inc_mapping = @{$paths{$d}->get('inc_mapping')}; my $warnings = ""; my %pathtext; my %pp = (reff=>0, dr=>0); my $pp_re = "(3rd|4th|d(egen|phase|r)|e[0i]|n.s02|r(|eff)|s(02|s2))"; foreach my $i (@included) { next if (($how == 2) and ($how_many =~ /sel/) and (not exists($$rhash{$inc_mapping[$i]})) ); $pp{index} = $i; $pp{descriptor} = $paths{$inc_mapping[$i]}->descriptor(); $paths{data0} -> dispose("show \@path $i", 1); my ($lines, $response) = (Ifeffit::get_scalar('&echo_lines')||0, ""); my ($this, $text) = ("",""); if ($lines) { foreach my $l (1 .. $lines) { $response = Ifeffit::get_echo()."\n"; next unless $response; next if ($response =~ /\*\*\* correl:/); if ($response =~ /^PATH/) { my $p = $inc_mapping[$i]; $text .= "\n ^^^" . $paths{$p}->descriptor(); $text .= "\n"; ##$text .= ($paths{$p}->get('group')) ? " (ifeffit group = ".$paths{$p}->get('group').")\n" : "\n"; } elsif ($response =~ /^\s*feff/){ $this = (split(/\s+=\s+/, $response))[1]; PPMATCH1: { ($pp{$1} = $5), last PPMATCH1 # OK value, beginning of line if ($response =~ /^\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH1 # bad value, beginning of line if ($response =~ /^\s*$pp_re\s+=\*+/); ($pp{$1} = $5), last PPMATCH1 # OK value, end of line if ($response =~ /,\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH1 # bad value, end of line if ($response =~ /,\s*$pp_re\s+=\*+/); }; $text .= " ".$response; } else { PPMATCH3: { ($pp{$1} = $5), last PPMATCH3 # OK value, beginning of line if ($response =~ /^\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH3 # bad value, beginning of line if ($response =~ /^\s*$pp_re\s+=\*+/); }; $text .= $response; }; }; }; $pathtext{$i} = [$this,$text]; $warnings .= &check_path(\%pp); store_ppvalues($inc_mapping[$i], \%pp); }; foreach my $t (@included) { next if (($how == 2) and ($how_many =~ /sel/) and (not exists($$rhash{$inc_mapping[$t]})) ); foreach my $l (split(/\n/, $pathtext{$t}[1])) { if ($l =~ /^\s*\^\^\^/i) { $l =~ s/^\s*\^\^\^//; print $fh " "; print $fh $l." ..\n"; } elsif ($l =~ /^\s*feff/) { print $fh $l."\n"; } elsif ($l =~ /s02\s*=/) { $l =~ s/n\*s/s/; $l =~ s/=/ =/ if $paths{data0}->vstr == 1.02005; print $fh " ".$l."\n"; } else { print $fh " ".$l."\n"; }; }; }; return $warnings; } sub write_paths_pre_1_2_5 { my ($fh, $d, $how, $how_many, $rhash) = @_; my @included = @{$paths{$d}->get('included')}; my @inc_mapping = @{$paths{$d}->get('inc_mapping')}; my $warnings = ""; my %pathtext; my %pp = (reff=>0, dr=>0); my $pp_re = "(3rd|4th|d(egen|phase|r)|e[0i]|reff|s(02|s2))"; foreach my $i (@included) { next if (($how == 2) and ($how_many =~ /sel/) and (not exists($$rhash{$inc_mapping[$i]})) ); $pp{index} = $i; $pp{descriptor} = $paths{$inc_mapping[$i]}->descriptor(); $paths{data0} -> dispose("show \@path $i", 1); my ($lines, $response) = (Ifeffit::get_scalar('&echo_lines')||0, ""); my ($this, $text) = ("",""); if ($lines) { foreach my $l (1 .. $lines) { $response = Ifeffit::get_echo()."\n"; next unless $response; next if ($response =~ /\*\*\* correl:/); if ($response =~ /^PATH/) { my $p = $inc_mapping[$i]; $text .= "\n " . $paths{$p}->descriptor(); $text .= "\n"; ##$text .= ($paths{$p}->{group}) ? " (ifeffit group = ".$paths{$p}->get('group').")\n" : "\n"; } elsif ($response =~ /^\s*feff/){ $this = (split(/\s+=\s+/, $response))[1]; $response =~ s/=/ =/g; PPMATCH1: { ($pp{$1} = $4), last PPMATCH1 # OK value, beginning of line if ($response =~ /^\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH1 # bad value, beginning of line if ($response =~ /^\s*$pp_re\s+=\*+/); ($pp{$1} = $4), last PPMATCH1 # OK value, end of line if ($response =~ /,\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH1 # bad value, end of line if ($response =~ /,\s*$pp_re\s+=\*+/); }; $text .= " ".$response; } else { $response =~ s/=/ =/g; # align = signs with reff+dr line $text .= " ".$response; PPMATCH3: { ($pp{$1} = $4), last PPMATCH3 # OK value, beginning of line if ($response =~ /^\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH3 # bad value, beginning of line if ($response =~ /^\s*$pp_re\s+=\*+/); }; PPMATCH4: { ($pp{$1} = $4), last PPMATCH4 # OK value, end of line if ($response =~ /,\s*$pp_re\s+=\s+(-?\d+\.\d+)/); ($pp{$1} = "tilt"), last PPMATCH4 # bad value, end of line if ($response =~ /,\s*$pp_re\s+=\*+/); }; ## I know that reff is reported before dr... if ($response =~ /^\s*dr\s+=\s+/) { # report net R $text .= sprintf(" reff+dr = %9.6f\n", $pp{reff}+$pp{dr}); }; }; }; }; $pathtext{$i} = [$this,$text]; $warnings .= &check_path(\%pp); }; foreach my $t (@included) { next if (($how == 2) and ($how_many =~ /sel/) and (not exists($$rhash{$inc_mapping[$t]})) ); foreach my $l (split(/\n/, $pathtext{$t}[1])) { if ($l =~ /^FEFF/) { print $fh $l."\n", 'pathid'; } else { print $fh $l."\n"; }; }; }; return $warnings; }; sub check_path { my $pp = $_[0]; my ($epsi, $warnings) = (0.0001, ""); ## check for bad values my %names = ('n*s02'=>'n*S02', ss2=>'sigma^2', dr=>'delta_R', e0=>'e0', ei=>'ei', dphase=>'dphase', '3rd'=>'3rd cumulant', '4th'=>'4th cumulant'); foreach my $k (qw(n*s02 ss2 dr e0 ei dphase 3rd 4th)) { next unless exists $$pp{$k}; if ($$pp{$k} eq 'tilt') { $warnings .= "The $names{$k} of \"$$pp{descriptor}\" (path $$pp{index}) is not a number.\n\n"; $$pp{$k} = $epsi; }; }; SWITCH: { my $s02 = ($paths{data0}->vstr == 1.02005) ? 'n*s02' : 's02'; ($config{warnings}{s02_neg} and ($$pp{$s02} < 0)) and do { $warnings .= "The S02 of \"$$pp{descriptor}\" (path $$pp{index}) is negative.\n\n"; last SWITCH; }; ($config{warnings}{s02_max} and ($$pp{$s02} > $config{warnings}{s02_max})) and do { $warnings .= "The S02 of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; ($config{warnings}{ss2_neg} and ($$pp{ss2} < 0)) and do { $warnings .= "The sigma^2 of \"$$pp{descriptor}\" (path $$pp{index}) is negative.\n\n"; last SWITCH; }; ($config{warnings}{ss2_max} and ($$pp{ss2} > $config{warnings}{ss2_max})) and do { $warnings .= "The sigma^2 of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; ($config{warnings}{dr_max} and (abs($$pp{dr}) > $config{warnings}{dr_max})) and do { $warnings .= "The delta_R of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; ($config{warnings}{e0_max} and (abs($$pp{e0}) > $config{warnings}{e0_max})) and do { $warnings .= "The e0 of \"$$pp{descriptor}\" (path $$pp{index}) is greater than $config{warnings}{e0_max} eV.\n\n"; last SWITCH; }; ($config{warnings}{ei_max} and (abs($$pp{ei}) > $config{warnings}{ei_max})) and do { $warnings .= "The ei of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; ($config{warnings}{dphase_max} and (abs($$pp{dphase}) > $config{warnings}{dphase_max})) and do { $warnings .= "The dphase of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; ($config{warnings}{'3rd_max'} and (abs($$pp{'3rd'}) > $config{warnings}{'3rd_max'})) and do { $warnings .= "The 3rd cumulant of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; ($config{warnings}{'4th_max'} and (abs($$pp{'4th'}) > $config{warnings}{'4th_max'})) and do { $warnings .= "The 4th cumulant of \"$$pp{descriptor}\" (path $$pp{index}) is suspiciously large.\n\n"; last SWITCH; }; }; return $warnings; }; sub store_ppvalues { my ($this, $rpp) = @_; my %names = ('n*s02'=>'s02', ss2=>'sigma^2', dr=>'delr', e0=>'e0', ei=>'ei', dphase=>'dphase', '3rd'=>'3rd', '4th'=>'4th'); foreach my $key (keys %$rpp) { next unless exists($names{$key}); my $p = $names{$key}; #print join("|", $key, $$rpp{$key}), $/; $paths{$this} -> make("value_$p" => $$rpp{$key}); }; }; sub show_correlations { my $fh = $_[0]; my @order; foreach (@gds) { push @order, $_->name if ($_->type eq 'guess'); }; my $nd = 0; my %bkg_map; foreach my $d (keys %paths) { # get all bkg params from all data sets next unless (ref($paths{$d}) =~ /Ifeffit/); next unless ($paths{$d}->type eq 'data'); $nd = $paths{$d}->get('data_index'); if ($paths{$d}->get('do_bkg') eq 'yes') { my $i = 1; my $bkg = sprintf("bkg%2.2d_%2.2d", $nd, $i); while (Ifeffit::get_scalar($bkg)) { push @order, $bkg; ++$i; $bkg = sprintf("bkg%2.2d_%2.2d", $nd, $i); }; }; my $this = sprintf("bkg%2.2d_XX", $nd); $bkg_map{$this} = $paths{$d}->descriptor(); }; my @correls; my $cormin = $paths{&first_data}->{cormin}; $paths{data0} -> dispose("\n## get correlations\n", $dmode); $paths{data0} -> dispose('correl(x=@all, y=@all, save, min=0)', $dmode); foreach my $i (0 .. $#order) { INNER: foreach my $j ($i .. $#order) { next INNER if ($i == $j); ## default is to skip correlations between background parameters ## belonging to the same data set next INNER if ((lc($config{data}{bkg_corr}) eq 'no') and ($order[$i] =~ /bkg(\d\d)_\d\d/) and ($order[$j] =~ /bkg$1_\d\d/)); my $cor = join("_", "correl", $order[$j], $order[$i]); my $val = Ifeffit::get_scalar($cor); next INNER unless (abs($val) > $cormin); push @correls, [$order[$i], $order[$j], $val]; }; }; $paths{data0} -> dispose("\n", $dmode); @correls = sort { abs(@$b[2]) <=> abs(@$a[2]) } @correls; print $fh "\n\nCorrelations between variables:\n"; foreach (@correls) { my $str = sprintf(" %10s and %-10s --> %7.4f\n", @$_); print $fh $str; }; print $fh "All other correlations are below $cormin\n\n"; my $did_bkg = grep {$paths{$_}->get('do_bkg') eq 'yes'} (&all_data); return unless $did_bkg; foreach my $k (sort (keys %bkg_map)) { print $fh sprintf("Background parameters \"%s\" belong to data set %s\n", $k, $bkg_map{$k}); }; }; ## END OF THE PALETTES SUBSECTION �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/fit.pl���������������������������������������������������������������0000644�0001750�0001750�00000123274�10655373015�016652� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ## THE FITTING SUBSECTION sub generate_script { my $first = &first_data; my $how = $_[0]; # 0=write to file buffer # 1=dispose fit + plot # 2=dispose ff2chi + plot my $how_many = $_[1] || 'all'; Echo("You have not opened a data file yet."), return unless (($how == 2) or $paths{$first}->get('file')); ECHO: { Echo("Writing script ..."), last ECHO if ($how == 0); Echo("Writing script and fitting ..."), last ECHO if ($how == 1); Echo("Writing script and summing for data set \"" . $paths{$paths{$current}->data}->descriptor . " ..."), last ECHO if ($how == 2); }; ## this cannot proceed unless merge parameters have been resolved my ($nmerge, $first_merge) = &count_merge; if ($nmerge) { display_page("gsd"); gds2_display($first_merge); # message to echo area Error("You must resolve all merged parameters before " . ("writing a script.", "running a fit.", "making a summation.")[$how] ); return; }; ## empty out the space where the list of ill posed variables will go @Ifeffit::Tools::buffer = (); ## deal with the situation of hitting the big green button while ## editing a parameter gds2_update_mathexp($widgets{gds2list}, \%gds_selected) if ($current_canvas eq 'gsd'); ## --- Save autosave file &save_project(0,1); my ($wbg, $wfn, $wbt) = ($config{colors}{warning_bg}, $config{fonts}{smbold}, $config{colors}{warning_fg}); my ($bg, $fn, $bt) = ($config{colors}{background}, $config{fonts}{small}, $config{colors}{button}); ## --- need a list of the selected paths for writing the log file in ## the case of a summation of selected paths my %selection; if ($how == 2) { map {$selection{$_} = 1} ($list->selectionGet); }; my $warnings = ""; ## make sure that the data and feffNNNN files actually exist as indicated my @ok = (); my $missing_feff = 0; my $missing = "Error finding data and/or FEFF files:\n\nArtemis could not find the following files:\n"; ## --- check to see that all the files needed for the fit can be found foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next if ($p =~ /^\s*$/); next if ($p eq 'journal'); next if (($paths{$p}->type eq 'gsd') or ($paths{$p}->type eq 'feff') or ($paths{$p}->type eq 'fit') or ($paths{$p}->type eq 'bkg') or ($paths{$p}->type eq 'res')); next if (($paths{$p}->type eq 'data') and (not $paths{$p}->get('file'))); my $file; my $data = $paths{$p}->data; ## --- data file, if included in the fit if ($paths{$p}->type eq 'data') { next unless $paths{$p}->included; $file = $paths{$p}->get('file'); unless (-e $file) { push @ok, $paths{$p}->get('lab'); $missing .= " Data:\t$file\n"; }; }; ## --- paths, if included in the fit if ($paths{$p}->type eq 'path') { next unless $paths{$data}->included; next unless $paths{$p}->included; $file = File::Spec->catfile($paths{$p}->get('path'), $paths{$p}->get('feff')); unless (-e $file) { ++$missing_feff; $missing .= " Path \`" . $paths{$p}->descriptor() . "\':\t$file\n"; }; }; }; $missing_feff && push @ok, "one or more feffNNN.dat files"; my $message = join(" and ", @ok); ## --- post a message identifying the missing files, then bail if ($message) { Error("Artemis could not find $message."); post_message($missing, 'Error messages'); return 0 }; ## --- check that every data set has at least one path associated ## with it, post message explaining problem if problem found my $datafeff = ""; foreach my $d (&all_data) { ($datafeff .= "The data set \"" . $paths{$d}->descriptor() . "\" has no included feff paths\n\tassociated with it.\n\n") unless data_paths($d); }; if ($datafeff) { $datafeff .= "\nArtemis cannot continue.\n\tYou must either add some paths to the indicated data\n\tset(s) or exclude those data set(s) from the fit.\n"; Error("There are severe errors in the fitting model!"); post_message($datafeff, 'Error messages'); return 0; }; ## --- trying to do an ff2chi on a data file not included in the fit my $ff2chi_data; ($ff2chi_data = $paths{$current}->data) if ($how == 2); Error("You cannot do ff2chi on " . $paths{$ff2chi_data}->get('lab') . " because it is excluded from fitting."), return if (($how==2) and (not $paths{$ff2chi_data}->included)); my $is_busy = grep (/Busy/, $top->bindtags); $is_busy or $top -> Busy(); ## --- make sure that there are included paths in the fit my @paths = grep {exists($paths{$_}->{type}) and ($paths{$_}->type eq 'path')} &path_list; my $selected_paths = 0; foreach (@paths) { $selected_paths ||= $paths{$_}->included; }; unless ($selected_paths) { Echo ("You have not included any paths for fitting."); $top->Unbusy; return; }; ## --- just about ready to start fitting my $string .= "\n" . "#" x 40 . "\n# Starting a new fit\n" . "\n# Guess, def, and set parameters:\n"; $string .= "unguess\n"; ##&read_gds2(0); # update gsd object ## --- do some error checking on the parameters... my $is_err = 0; my $error = ($how==1) ? &check_idp : ""; my ($this_err, $must_stop) = ("", 0); ++$is_err if $error; ## data parameters ($error) and ($error .= "\n\n"); $this_err = &verify_data_parameters; $error .= $this_err; #($must_stop = 1) if $this_err; ++$is_err if $this_err; ## number of paths ($error) and ($error .= "\n\n"); $this_err = &verify_number_of_paths; $error .= $this_err; ($must_stop = 1) if $this_err; ++$is_err if $this_err; ## number of variables ($error) and ($error .= "\n\n"); $this_err = &verify_number_of_variables; $error .= $this_err; ($must_stop = 1) if $this_err; ++$is_err if $this_err; ## rmin < Rbkg ($error) and ($error .= "\n\n"); $this_err = &verify_rmin_rbkg; $error .= $this_err; ($must_stop = 1) if $this_err; ++$is_err if $this_err; ## binary operators ($error =~ /^\s$/m) or ($error .= "\n\n"); $this_err = &verify_operators; $error .= $this_err; ($must_stop = 1) if $this_err; ++$is_err if $this_err; ## matching parens ($error =~ /^\s$/m) or ($error .= "\n\n"); $this_err = &verify_parens; $error .= $this_err; ($must_stop = 1) if $this_err; ++$is_err if $this_err; ## parameters named like program variables ($error =~ /^\s$/m) or ($error .= "\n\n"); $this_err = &verify_ifeffit_program_variables; $error .= $this_err; ($must_stop = 1) if $this_err; ++$is_err if $this_err; ## parameters defined and used ($error =~ /^\s$/m) or ($error .= "\n\n"); my $unused_defs = 0; ($this_err, $unused_defs) = &verify_parameters; $error .= $this_err; ++$is_err if $this_err; if ($how != 2) { ## R-range compared to Reff values ($error =~ /^\s$/m) or ($error .= "\n\n"); $this_err = &verify_reffs; $error .= $this_err; ++$is_err if $this_err; }; ## --- clear out the Messages tab $notes{messages} -> delete(qw(1.0 end)); ##$current_file = ""; $top -> update; ## --- post a message if trouble was found among the parameters if ($must_stop) { post_message($error, "Error Messages"); Error("Fit aborted due to unrecoverable errors in your project. See Messages buffer (control-4)"); $top->Unbusy; $update->raise; return; } elsif ($is_err) { post_message($error, "Error Messages"); my $dialog = $top -> Dialog(-bitmap => 'warning', -text => "There are errors in your math expressions. Do you want to abort this fit or carry on regardless?", -title => 'Artemis: Errors...', -buttons => [qw/Continue Abort/], -default_button => 'Abort', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); $top->update; ## offer to convert any unused def parameters into either skip or ## after parameters, then issue the right message for aborted or ## continued fits if (@$unused_defs) { my $string = '("'.join('", "', @$unused_defs).'")'; my $dia = $top -> Dialog(-bitmap => 'questhead', -text => "Would you like to change the unused def parameters $string into skip or after parameters?", -title => 'Artemis: Def parameters...', -buttons => ["Change to skip", "Change to after", "Do nothing"], -default_button => 'Change to skip', -font => $config{fonts}{med}, -popover => 'cursor' ); &posted_Dialog; my $resp = $dia->Show(); unless ($resp eq "Do nothing") { my $changeto = (split(" ", $resp))[2]; gds2_def_to_other($changeto, $unused_defs); if ($response eq 'Abort') { Error("Fit aborted and all unused def parameters were converted to $changeto parameters."); $top->Unbusy; return; } else { Echo("All unused def parameters were converted to $changeto parameters."); }; }; }; if ($response eq 'Abort') { Error("Fit aborted due to errors in parameters and math expressions."); $top->Unbusy; $update->raise; return; }; } else { post_message if ($notes{messages} -> get(qw(1.0 end)) =~ /^\s*Errors/); $update->raise; }; ## --- make this fit folder, get fit meta data my $project_fit_dir; ##my ($fit_label, $fit_comment, $fit_fom) = ("", "", 0); if ($how) { Echo("Making fit folder ..."); my %save = (label => $fit{label}, comment => $fit{comment}, count => $fit{count}, count_full => $fit{count_full}, fom => $fit{fom}); my $prev_label = ""; if (-e File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count}), 'label')) { open PL, File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count}), 'label'); $prev_label = <PL>; close PL; }; ($prev_label =~ s/\bsum\b/fit/) if ($how == 1); ($prev_label =~ s/\bfit\b/sum/) if ($how == 2); ## get the most recent fit number, then set $fit{count} according ## to the value of $fit{new} opendir F, File::Spec->catfile($project_folder, "fits"); my @fits = sort( grep {/fit\d+/ and -d File::Spec->catfile($project_folder, "fits", $_)} readdir(F) ); closedir F; my $prev = (@fits) ? sprintf("%d", substr($fits[$#fits],3)) : 0; $fit{count} = ($fit{new}) ? $prev+1 : $prev; ++$fit{count_full}; $fit{label} = $prev_label; $fit{label} ||= ($how == 1) ? "fit $fit{count}" : "sum $fit{count}"; $fit{label} =~ s/\b$prev\b/$fit{count}/g; $fit{comment} = $props{Comment}; ($fit{comment} =~ s/\bSummation\b/Fit/) if ($how == 1); ($fit{comment} =~ s/\bFit\b/Sum/) if ($how == 2); $fit{comment} ||= ($how == 1) ? "Fit #$fit{count}" : "Summation #$fit{count}"; #$fit{comment} =~ s/\b$prev\b/$fit{count}/g; $fit{fom} = $fit{count}; $project_fit_dir = File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count})); if ($config{general}{fit_query}) { Echo("Getting fit information ..."); my $chore = ($how == 1) ? "Run fit" : "Make sum"; my $title = ($how == 1) ? "fit" : "summation"; my $db = $top -> DialogBox(-title=>"Artemis: Information about this $title", -buttons=>[$chore, 'Cancel'], -default_button=>$chore); my $fr = $db->Frame(-borderwidth=>2, -relief=>'flat')->pack(-pady=>5); $title = ($how == 1) ? "run a fit" : "make a summation"; $fr -> Label(-text=>"You are about to $title. Artemis needs some", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); $fr -> Label(-text=>"information to help you organize your project.", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); my @button = (-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{med}, -activeforeground=>$config{colors}{mbutton}, -relief=>'flat', -borderwidth=>0,); $fr = $db->Frame(-borderwidth=>2, -relief=>'groove')->pack; $fr -> Button(-text=>"Label: ", @button, -command=>[\&Echo, 'The label that will be used in the Paths list']) -> grid(-column=>0, -row=>0, -sticky=>'w', -pady=>2); $fr -> Entry(-width=>20, -textvariable=>\$fit{label}) -> grid(-column=>1, -row=>0, -sticky=>'w', -pady=>2); $fr -> Button(-text=>"Comment: ", @button, -command=>[\&Echo, 'A brief description of this fit. This will the Comment on the Project Properties page.']) -> grid(-column=>0, -row=>1, -sticky=>'w', -pady=>2); $fr -> Entry(-width=>60, -textvariable=>\$fit{comment}) -> grid(-column=>1, -row=>1, -sticky=>'w', -pady=>2); $fr -> Button(-text=>"Figure of merit: ", @button, -command=>[\&Echo, 'A number associated with this fit (for instance, the temperature in a temperature series)']) -> grid(-column=>0, -row=>2, -sticky=>'w', -pady=>2); $fr -> Entry(-width=>6, -textvariable=>\$fit{fom}) -> grid(-column=>1, -row=>2, -sticky=>'w', -pady=>2); my $rfr = $fr -> Frame -> grid(-column=>0, -row=>3, -columnspan=>2, -sticky=>'w', -padx=>8, -pady=>2); $rfr -> Radiobutton(-text=>"Make a new fit entry", -variable=>\$fit{new}, -value=>1, -selectcolor=>$config{colors}{check}, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -state=>($fit{count_full}>1) ? 'normal' : 'disabled', -command=>sub{&fit_toggle_new(\$project_fit_dir, $how)}) -> pack(-side=>'left'); $rfr -> Radiobutton(-text=>"Reuse previous fit entry", -variable=>\$fit{new}, -value=>0, -selectcolor=>$config{colors}{check}, -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -state=>($fit{count_full}>1) ? 'normal' : 'disabled', -command=>sub{&fit_toggle_new(\$project_fit_dir, $how)}) -> pack(-side=>'left'); $fr -> Button(-text=>"Document: fit information dialog", @button2_list, -command=>sub{pod_display("artemis_fitinfo.pod")}) -> grid(-column=>0, -row=>4, -columnspan=>2, -sticky=>'ew', -pady=>2, -padx=>2); my $answer = $db -> Show; if ($answer eq 'Cancel') { ## restore the fit hash upon canceling foreach my $k (qw(label comment count count_full fom)) { $fit{$k} = $save{$k}; }; Echo("Fit aborted!"); $top -> Unbusy; return; }; }; $fit{label} =~ s/\'/\"/g; # care with quotes $fit{label} =~ s/\s+$//; # trim railing spaces $props{Comment} = $fit{comment}; mkpath $project_fit_dir unless (-d $project_fit_dir); }; ## --- and carry on if there are no obvious problems set_status(0); Echo("Generating ifeffit commands ..."); ## --- define all the GDS parameters my @sets = (); foreach (@gds) { push @sets, $_ if ($_->type eq 'set'); }; if ($config{general}{sort_set}) { foreach (sort byuse @sets) { $string .= $_ -> write_gsd(0) }; } else { foreach (@sets) { $string .= $_ -> write_gsd(0) }; }; $string .= $/; if ($how == 2) { ## use bestfit values for the summation foreach (@gds) { $string .= $_ -> write_gsd(1) if ($_->type eq 'guess'); }; } else { ## otherwise use the mathexp values foreach (@gds) { $string .= $_ -> write_gsd(0) if ($_->type eq 'guess'); }; }; $string .= $/; foreach (@gds) { $string .= $_ -> write_gsd(0) if ($_->type eq 'def'); }; $string .= $/; foreach (@gds) { $string .= $_ -> write_gsd(0) if ($_->type eq 'restrain'); }; ## --- now read in all the data $string .= "\n\n# Read data:\n"; foreach my $d (&all_data) { next if (($how==2) and ($ff2chi_data ne $d)); last if (($how==2) and (not -e $paths{$d}->get('file'))); my $this = $paths{$d}->get('lab'); $paths{$d} -> make(included=>[], inc_mapping=>[]); ## read_data if ($paths{$d}->{is_rec}) { $string .= "# The data was for $this was imported from an Athena record file:\n"; $string .= "# " . $paths{$d}->get('file') . "\n"; } else { $string .= "## read data for $this:\n"; $string .= "read_data(file=\"" . $paths{$d}->get('file') . "\",\n"; $string .= " type=chi, group=" . $paths{$d}->get('group') . ")\n"; }; }; ## --- write all the paths $string .= "\n\n# Paths:\n"; my $i = 0; my @included; my @inc_mapping = (); foreach my $p (@paths) { next unless (($how_many eq 'all selected') or ($paths{$p}->included)); # skip paths deselected for fit next if (($how_many eq 'all selected') and (not $list->selectionIncludes($p))); ++$i; my $ind = $paths{$p} -> index; ##my $parent = $paths{$p}->get('parent'); my $data = $paths{$p}->data; my $pathto = $paths{$p}->get('path'); push @{$paths{$data}->{included}}, $ind; $paths{$data}->{inc_mapping}->[$ind] = $p; $string .= $paths{$p} -> write_path($ind, $pathto, $config{paths}{extpp}, $stash_dir); }; ## --- get the list of restraints my $restraints = ""; foreach my $p (@gds) { next unless ($p->{type} eq "restrain"); $restraints .= "restraint=" . $p->name . ", "; } ## --- generate a feffit() of ff2chi() command for each data set my $npaths = $i; my $nsets = $paths{data0} -> count_data_sets(); my $iset = 1; ($string .= "\n\n# Do the fit!\n") if ($how==1); foreach my $d (&all_data) { my $this = $paths{$d}->get('lab'); if ($how == 2) { ## --- only do ff2chi for the current data next unless ($ff2chi_data eq $d); $string .= "\n\n# Run ff2chi!\n"; ## --- an ff2chi can be on all paths or on the selected paths if ($how_many =~ /sel/) { # selected and included my @sel = (); foreach my $p ($list->selectionGet) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->data eq $d); next unless ($paths{$p}->included); push @sel, $paths{$p}->get('fit_index'); }; unless (@sel) { Echo("There are no selected paths for data set \"$this\"."); --$fit{count}; $top -> Unbusy; return; }; $string .= $paths{$d} -> write_ff2chi( &normalize_paths(\@sel) ); } else { my @sel = (); foreach my $p (keys(%paths)) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->data eq $d); next unless ($paths{$p}->included); push @sel, $paths{$p}->get('fit_index'); }; unless (@sel) { Echo("There are no included paths for data set \"$this\"."); --$fit{count}; $top -> Unbusy; return; }; $string .= $paths{$d} -> write_ff2chi( &normalize_paths(\@sel) ); }; $string .= "\n\n# Plot data and simulation in fitting space\n"; } else { $string .= "\n## fitting $this ...\n" ; $string .= "## === data set \#$iset of $nsets\n"; ## --- need to keep track of which data set this in in this fit ## so that background parameters can be found later on $paths{$d} -> make(data_index=>$iset); my $res_list = ($iset == $nsets) ? $restraints : ""; $string .= $paths{$d} -> write_feffit( &normalize_paths($paths{$d}->{included}), $iset, $nsets, $res_list); ++$iset; $string .= "\n"; } } ## --- establish ifeffit's current path for def parameter evaluation my $which = &which_set_path; if ($which) { $string .= "## set default path for def parameter evaluation\n"; $string .= "set path_index = " . $paths{$which}->get('fit_index'); }; ## --- prep the bkg data if ($how!=2) { foreach my $d (&all_data) { my $this = $paths{$d}->get('lab'); my $g = $paths{$d}->get('group'); $string .= "\n\n## Background data for $this ...\n"; if ($paths{$d}->get('do_bkg') eq 'yes') { $string .= "set(" . $g . "_bkg.k = $g.k)\n"; $string .= "set(" . $g . "_bkg.chi = " . $g . "_fit.kbkg)\n"; ##$string .= "## the following line is a crude hack to sidestep a bug Bruce cannot figure out\n"; ##$string .= " set foo.x = " . $g . "_bkg.chi\n"; ##$paths{$g.".2"}->make(do_r=>1); $plot_features{bkg} = "b"; } else { $plot_features{bkg} = 0; }; }; }; ## --- make residual data (need to zero values outside fit range) foreach my $d (&all_data) { next if (($how==2) and ($ff2chi_data ne $d)); last if (($how==2) and (not -e $paths{$d}->get('file'))); my $this = $paths{$d}->get('lab'); my $g = $paths{$d}->get('group'); $string .= "\n## Residual data for $this ...\n"; $string .= sprintf("set(%s_res.k = %s.k)\n", $g, $g); $string .= sprintf("set(%s_res.chi = %s.chi - %s_fit.chi)\n", $g, $g, $g); }; ## --- make sure do_k flag is set throughout the project foreach (keys %paths) { next unless (ref($paths{$_}) =~ /Ifeffit/); next unless ($paths{$_}->type); next if (/$no_plot_regex$/o); next if (/^\s*$/); $paths{$_}->make(do_k=>1); }; ### somewhere in the following block data0.0 etc get unhidden see ### earlier versions for examples of list entries being made on ### the fly ## --- show Fit, Background, and Residual list entries foreach my $d (&all_data) { next if (($how==2) and ($ff2chi_data ne $d)); if ($how) { $paths{$d.'.0'} ||= Ifeffit::Path -> new(id=>$d.".0", type=>'fit', group=>$d.'_fit', sameas=>$d, lab=>'Fit', parent=>0, family=>\%paths); $list -> show('entry', $paths{$d}->get('id').".0"); $paths{$d}->make(with_fit=>1); }; }; ## if ($how == 1) { ## $list -> show('entry', $paths{$d}->get('id').".1"); ## $paths{$d}->make(with_res=>1); ## }; ## if (($how == 1) and ($paths{$d}->get('do_bkg') eq 'yes')) { ## $list -> show('entry', $paths{$d}->get('id').".2"); ## $paths{$d}->make(with_bkg=>1); ## }; ##}; ## --- select and anchor the plotted data set my $to_plot; foreach (&all_data) { ($to_plot = $_), last if $paths{$_}->get('plot'); }; unless ($to_plot) { $to_plot = &first_data; $paths{$to_plot}->make(plot=>1); }; ($to_plot = $ff2chi_data) if ($how == 2); if ($how) { $list -> see($list->info('prev', $paths{$to_plot}->get('id'))); $list -> anchorSet($to_plot); }; ## foreach (&all_data) { ## $paths{$_}->make(plot=>0); ## }; ## $paths{$to_plot}->make(plot=>1); ## what does this next block do?? is it a remnant of the ancient ## difference spectrum scheme?? ## unless (($how==2) and (not -e $paths{$to_plot}->get('file'))) { ## $list -> selectionClear; ## $list -> anchorSet($to_plot.'.0') if ($how_many =~ /sel/); ## if ($paths{$to_plot}->{fit_diff}) { ## $list -> selectionSet($to_plot.'.3'); ## $list -> anchorSet($to_plot.'.3'); ## } else { ## $list -> selectionSet($to_plot); ## $list -> anchorSet($to_plot); ## }; ## $list -> see($paths{$to_plot}->get('id').'.0') if $how; ## display_properties if $how; ## }; ## -- plot the data and fit of the chosen (or first) data set my $plot_string = "\n\n# Plot data and fit in fitting space\n"; $list -> selectionClear; if ($how==1) { # fitting $list -> selectionSet($paths{$to_plot}->get('id').'.0'); foreach my $d (&all_data) { $list -> entryconfigure($paths{$d}->get('id').".0", -text=>"Fit"); ##-text=>"Fit [$fit{count_full}]"); $paths{$d}->make(count_full=>$fit{count_full}); if ($paths{$d}->get('plot')) { $list -> selectionSet($paths{$d}->get('id')); $list -> selectionSet($paths{$d}->get('id').".0"); }; }; } elsif ($how==2) { # ff2chi-ing $list -> selectionSet($paths{$ff2chi_data}->get('id').'.0'); $list -> entryconfigure($paths{$ff2chi_data}->get('id').".0", -text=>"Sum"); ##-text=>"Sum [$fit{count_full}]"); foreach my $d (&all_data) { $paths{$d}->make(count_full=>$fit{count_full}); }; }; unless ($how == 0) { foreach my $p (keys %paths) { next unless (exists($paths{$p}) and $paths{$p}); next unless ($paths{$p}->type eq 'path'); $list -> selectionSet($paths{$p}->get('id')) if $paths{$p}->get('plotpath'); }; }; unless (($how==2) and (not -e $paths{$to_plot}->get('file'))) { $plot_string .= "read_data(file=\"" . $paths{$to_plot}->get('file') . "\",\n" . " type=chi, group=". $paths{$to_plot}->get('group') . ")\n"; }; $plot_string .= plot($paths{$to_plot}->get('fit_space'), 1, 1); ($how) or ($plot_string .= "echo \"...and you need to FT and plot the fit as well...\"\n"); ## --- ready to dispose this fitting script Echo("Generating ifefit commands ... done!"); if ($how == 0) { post_message($string.$plot_string, 'Ifeffit script'); $update->raise; } else { Running(($how == 2) ? "Making the sum of paths (this could take a few minutes, please be patient) ..." : "Running fit (this could take a few minutes, please be patient) ..."); @bad_params = (); $paths{data0} -> dispose($string, $dmode); $parameters_changed = 0 if $how; # flag parameters as not changed $props{'Last fit'} = $paths{data0} -> date_of_file; foreach (keys %paths) { # flag all for updating next unless (ref($paths{$_}) =~ /Ifeffit/); next unless $paths{$_}->type; next if (/$no_plot_regex$/); $paths{$_}->make(do_k=>1); }; ## --- set state of various File menu options based on how the fit was done ##$file_menu->menu->entryconfigure($save_index+1, -state=>'normal'); # fit ## if ($paths{$paths{$current}->data}->get('with_bkg')) { ## $data_menu->menu->entryconfigure(2, -state=>'normal');# bkgsub ## #$file_menu->menu->entryconfigure($save_index+2, -state=>'normal');# bkg ## }; ## if (-e $paths{$paths{$current}->data}->get('file')) { # don't enable in case of data-less ff2chi ## ##$file_menu->menu->entryconfigure($save_index+3, -state=>'normal'); # resid ## $fit_menu->menu->entryconfigure(4, -state=>'normal'); # running R-factor ## }; }; ### --- put best fit & error values in the parameter objects if ($how) { $paths{data0} -> dispose( "\n## Evaluate after-fit parameters ...\n", $dmode); foreach my $p (@gds) { if ($p->{type} eq 'guess') { $p->make(bestfit => sprintf("%.6f", Ifeffit::get_scalar($p->name)), error => 0); if ($how == 1) { $p->make(error => sprintf("%.6f", Ifeffit::get_scalar("delta_".$p->name))); $p->make(note => sprintf("%s = %s +/- %s", $p->name, $p->bestfit, $p->error)) if $p->autonote; }; } elsif ($p->{type} eq 'def') { $p->make(bestfit => sprintf("%.6f", Ifeffit::get_scalar($p->name))); if ($how == 1) { $p->make(note => sprintf("%s = %s", $p->name, $p->bestfit)) if $p->autonote; }; } elsif ($p->{type} eq 'restrain') { $p->make(bestfit => sprintf("%.6f", Ifeffit::get_scalar($p->name))); if ($how == 1) { $p->make(note => sprintf("%s = %s", $p->name, $p->bestfit)) if $p->autonote; }; } elsif ($p->{type} eq 'after') { ## evaluate the after, then store its value my $after_string = sprintf("%s = %s\n", $p->name, $p->mathexp); $paths{data0} -> dispose($after_string, $dmode); $p->make(bestfit => sprintf("%.6f", Ifeffit::get_scalar($p->name))); if ($how == 1) { $p->make(note => sprintf("%s = %s", $p->name, $p->bestfit)) if $p->autonote; }; }; }; $paths{data0} -> dispose( "\n\n", $dmode); repopulate_gds2(); }; ## --- post fitting chores if ($how) { Running("Writing log file ..."); $widgets{results_save} -> configure(-state=>'normal'); $notes{results} -> configure(-state=>'normal'); $notes{results} -> delete(qw(1.0 end)); my $fh; ## --- save the log file to this fit folder open $fh, ">".File::Spec->catfile($project_fit_dir, "log"); #my @a; #@a=localtime; print "$a[1]:$a[0] calling results_header\n"; &write_results_header($fh, \%fit); #@a=localtime; print "$a[1]:$a[0] calling results\n"; &write_results($fh, $how, $how_many); #@a=localtime; print "$a[1]:$a[0] calling show_correlations\n"; &show_correlations($fh) if ($how == 1); foreach my $d (&all_data) { next if (($how == 2) and ($d ne $paths{$current}->data)); my $lab = $paths{$d}->get('lab'); print $fh join("", "\n\n\n", "=" x 5, " Data set >>$lab<< ", "=" x 40, "\n\n"); #@a=localtime; print "$a[1]:$a[0] calling write_opparams\n"; &write_opparams($fh, $d); print $fh join("", "\n\n ", "=" x 5, " Paths used to fit $lab\n"); #@a=localtime; print "$a[1]:$a[0] calling write_paths\n"; if ($paths{data0} -> vstr >= 1.02005) { $warnings .= &write_paths($fh, $d, $how, $how_many, \%selection); } else { $warnings .= &write_paths_pre_1_2_5($fh, $d, $how, $how_many, \%selection); }; }; close $fh; #@a=localtime; print "$a[1]:$a[0] calling log_file_display\n"; log_file_display(); $widgets{results_choose} -> configure(-state=>'normal'); $notes{results} -> yviewMoveto(0); raise_palette('results'); $update->raise; ## --- save the fits to this fit folder Running("Saving fit information ..."); my $ll = ($how ==1) ? "fit" : "sum"; my $id = ""; foreach my $d (&all_data) { ## remember whether the most recent was a fit or a sum, this is ## needed for labeling the DPL when deleting fits $fit{recent} = ($how == 1) ? 'fit' : 'sum'; next if (($how == 2) and ($d ne $paths{$current}->data)); my $fname = $d . ".fit"; my $bname = $d . ".bkg"; my $rname = $d . ".res"; ##my $id = join(".", $d, '0', $fit{count}); if ($fit{new}) { $id = $d.".0.".$fit{count}; $list->add($id); $fit{label} ||= join(" ", $ll, $fit{count}); $paths{$id} = Ifeffit::Path -> new(id => $id, type => 'fit', group => $d.'_fit_'.$fit{count}, sameas => $d, lab => $fit{label}, value => $fit{fom}, folder => sprintf("fit%4.4d", $fit{count}), filename => $fname, parent => $d.".0", family => \%paths, ); } else { my $i = $fit{count}; #-1; $id = "$d.0.$i"; $paths{$id} -> make(lab => $fit{label}, value => $fit{fom}, imported => 0, imported_bkg => 0, imported_res => 0, ); }; ## store whether the most recent call to this subroutine was for ## a fit or a sum. this is needed so that DPL label can be set ## correctly when importing a project file. my $fsfile = File::Spec->catfile($project_fit_dir, "$d.fs"); open FS, ">".$fsfile; print FS $fit{recent}; close FS; ## store FT and fit parameters in this fit object my $ftfile = File::Spec->catfile($project_fit_dir, "$d.FT"); open FT, ">".$ftfile; foreach my $k (qw(kmin kmax dk kwindow rmin rmax dr rwindow)) { my $val = $paths{$d}->get($k); $paths{$id} -> make($k => $val); print FT $k, "=", $val, $/; }; close FT; $paths{$d.".0"} -> make(plot=>$d.'_fit_'.$fit{count}, thisfit=>$id); $list -> entryconfigure($id, -style=>$list_styles{$paths{$id}->pathstate("enabled")}, -text=>$paths{$id}->get('lab')); my $group = $paths{$d.".0"}->get('group'); $fname = File::Spec->catfile($project_fit_dir, $fname); ## store the fit, bkg, and res filenames for quick reference ## when plottings $paths{$id} -> make(fitfile=>$fname); $paths{$id} -> make(bkgfile=>File::Spec->catfile($project_fit_dir, $bname)) if ($paths{$d}->get('do_bkg') eq 'yes');; $paths{$id} -> make(resfile=>File::Spec->catfile($project_fit_dir, $rname)); $paths{$d} -> dispose("write_data(file=$fname,\n label=\"k chi\", $group.k, $group.chi)"); ## --- save the bkg and residual data to the fit folder if ($paths{$d}->get('do_bkg') eq 'yes') { $fname = File::Spec->catfile($project_fit_dir, $d.".bkg"); $paths{$d} -> dispose("write_data(file=$fname,\n label=\"k chi\", ${d}_bkg.k, ${d}_bkg.chi)"); }; $fname = File::Spec->catfile($project_fit_dir, $d.".res"); $paths{$d} -> dispose("write_data(file=$fname,\n label=\"k chi\", ${d}_res.k, ${d}_res.chi)"); ## --- save the header to the fit folder foreach my $d (&all_data) { next if (($how == 2) and ($d ne $paths{$current}->data)); my $header = ""; foreach ('Project title', 'Comment', 'Prepared by', 'Contact', 'Started', 'Last fit', 'Environment') { my $this = $_; ($this = "This fit at") if ($this eq 'Last fit'); $header .= sprintf("# %-15s : ", $this); $header .= "\n", next if (not defined($props{$_})); $header .= "\n", next if ($props{$_} =~ /^\<.*\>$/); $header .= "\n", next if ($props{$_} =~ /^\s*$/); $header .= "$props{$_}\n"; }; $header .= sprintf("# %-15s : %s\n", "Figure of merit", $fit{fom}); foreach my $l (split(/\n/, $paths{$d}->param_summary($plot_features{kweight}))) { $header .= "# ".$l.$/; }; open H, ">".File::Spec->catfile($project_fit_dir, "header.$d"); print H $header; close H; }; }; ## --- save the description to this fit folder &save_description; my $description = File::Spec->catfile($project_folder, 'descriptions', 'artemis'); copy($description, File::Spec->catfile($project_fit_dir, "description")); ##@-fp-@ save_fingerprint(File::Spec->catfile($project_fit_dir, "description")); ## --- touch the label file open L, ">".File::Spec->catfile($project_fit_dir, "label"); print L $fit{label}; close L; ## --- plot the fit Running("Plotting fit results ..."); $list -> selectionClear; if ($how==1) { # fitting foreach my $d (&all_data) { next unless ($paths{$d}->get('plot')); $list -> selectionSet($paths{$d}->get('id')); $list -> selectionSet($paths{$d}->get('id').".0"); }; #$list -> selectionSet($paths{$to_plot}->get('id')); #$list -> selectionSet($paths{$to_plot}->get('id').'.0'); } elsif ($how==2) { # ff2chi-ing $list -> selectionSet($paths{$ff2chi_data}->get('id')); $list -> selectionSet($paths{$ff2chi_data}->get('id').'.0'); }; unless ($how == 0) { foreach my $p (keys %paths) { next unless ($paths{$p}->type eq 'path'); $list -> selectionSet($paths{$p}->get('id')) if $paths{$p}->get('plotpath'); }; }; $plot_string = "\n\n# Plot data and fit in fitting space\n"; unless (($how==2) and (not -e $paths{$to_plot}->get('file'))) { $plot_string .= "read_data(file=\"" . $paths{$to_plot}->get('file') . "\",\n" . " type=chi, group=". $paths{$to_plot}->get('group') . ")\n"; }; $plot_string .= plot($paths{$to_plot}->get('fit_space'), 1, 1); $paths{data0} -> dispose($plot_string, $dmode); }; ## --- if there were some bad guess parameters ... if (@bad_params) { my $all = join("\n\t", @bad_params); my $these = ($#bad_params) ? 'these' : 'this'; my $dialog = $top -> Dialog(-bitmap => 'warning', -text => "The guess parameters:\n\t$all\ncould not be determined by the fit.\n\nShould Artemis change $these from guess to set?", -title => 'Artemis: Bad guess parameters...', -buttons => [qw/Yes No/], -default_button => 'No', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); if ($response eq 'Yes') { foreach my $b (@bad_params) { G: foreach my $g (@gds) { if (lc($b) eq lc($g->name)) { $g->make(type=>"set"); last G; }; }; }; repopulate_gds2(); Echo("The ill-defined guess parameters were changed to set. You might want to re-run the fit now.") }; }; ## --- almost done... $is_busy or $top->Unbusy; display_properties if $how; if ($warnings) { open W, ">".File::Spec->catfile($project_fit_dir, 'warnings'); print W $warnings; close W; Error("Artemis found possible problems with the fit. Check the \"Messages\" tab (Control-4) for details."); post_message($warnings, 'Fit warnings', 1); raise_palette('results'); $update->raise; } elsif ($echo -> cget('-text') =~ /trap/) { 1; } elsif ($echo -> cget('-text') =~ /ill-defined/) { 1; } else { Echo(($how == 2) ? "Making the sum of paths ... done!" : "Running fit ... done!"); }; $log_params{force} = 1 if ($how_many =~ /sel/); project_state(0) if $how; }; # swiped from the old Ifeffit::IO: # change (3,1,14,5,15,2,13,7,8,6,12) to "1-3,5-8,12-15" sub normalize_paths { my @tmplist; # expand 'X-Y' map { push @tmplist, ($_ =~ /(\d+)-(\d+)/) ? $1 .. $2 : $_ } @{$_[0]}; my @list = grep /\d+/, @tmplist; # weed out non-integers @list = sort {$a<=>$b} @list; # sort 'em my $this = shift(@list); my $string = $this; my ($prev, $concat) = ('', ''); while (@list) { $prev = $this; $this = shift(@list); if ($this == $prev+1) { $concat = "-"; } else { $concat = ","; $string .= join("", "-", $prev, $concat, $this); }; $prev = $this; }; ($concat eq "-") and $string .= $concat . $this; return $string; }; ## this sorts the set parameter objects in an order such that the sets that ## depend on other sets are declared after the ones they depend upon. The ## logic is this: $a is greater than $b if $a's math expression uses $b's name ## or else sort alphabetically by math expression (which puts the ## number-valued sets first) sub byuse { ($a->mathexp =~ /\b$b->{name}\b/i) <=> ($b->mathexp =~ /\b$a->{name}\b/i) || (lc($a->mathexp) cmp lc($b->mathexp)) }; sub fix_residuals { my $d = $_[0]; my $g = $paths{$d}->get('group'); if (lc($paths{$d}->get('fit_space')) eq 'k') { my @xarray = Ifeffit::get_array($g."_res.k"); my @yarray = Ifeffit::get_array($g."_res.chi"); my ($min, $max) = (0, $#xarray); foreach my $i (0 .. $#xarray) { next if (($xarray[$i] > $paths{$d}->get('rmin')) and ($xarray[$i] < $paths{$d}->get('rmax'))); $yarray[$i] = 0; ## ($min = $i-1), last if ($xarray[$i] > $paths{$d}->get('kmin')); }; ## foreach my $i (reverse (0 .. $#xarray)) { ## ($max = $i+1), last if ($xarray[$i] < $paths{$d}->get('kmax')); ## }; ## @xarray = splice(@xarray, $min, $max-$min+1); ## @yarray = splice(@yarray, $min, $max-$min+1); Ifeffit::put_array($g."_res.k", \@xarray); Ifeffit::put_array($g."_res.chi", \@yarray); } elsif (lc($paths{$d}->get('fit_space')) eq 'r') { my @xarray = Ifeffit::get_array($g."_res.r"); my @yarray = Ifeffit::get_array($g."_res.chir_re"); my @zarray = Ifeffit::get_array($g."_res.chir_im"); my ($min, $max) = (0, $#xarray); foreach my $i (0 .. $#xarray) { next if (($xarray[$i] > $paths{$d}->get('rmin')) and ($xarray[$i] < $paths{$d}->get('rmax'))); $yarray[$i]=EPSILON, $zarray[$i]=0; ## ($min = $i-1), last if ($xarray[$i] > $paths{$d}->get('rmin')); }; ## foreach my $i (reverse (0 .. $#xarray)) { ## ($max = $i+1), last if ($xarray[$i] < $paths{$d}->get('rmax')); ## }; ## @xarray = splice(@xarray, $min, $max-$min+1); ## @yarray = splice(@yarray, $min, $max-$min+1); ## @zarray = splice(@zarray, $min, $max-$min+1); Ifeffit::put_array($g."_res.r", \@xarray); Ifeffit::put_array($g."_res.chir_re", \@yarray); Ifeffit::put_array($g."_res.chir_im", \@zarray); } elsif (lc($paths{$d}->get('fit_space')) eq 'q') { my @xarray = Ifeffit::get_array($g."_res.q"); my @yarray = Ifeffit::get_array($g."_res.chiq_re"); my @zarray = Ifeffit::get_array($g."_res.chiq_im"); my ($min, $max) = (0, $#xarray); foreach my $i (0 .. $#xarray) { next if (($xarray[$i] > $paths{$d}->get('rmin')) and ($xarray[$i] < $paths{$d}->get('rmax'))); $yarray[$i]=EPSILON, $zarray[$i]=0; ## ($min = $i-1), last if ($xarray[$i] > $paths{$d}->get('kmin')); }; ## foreach my $i (reverse (0 .. $#xarray)) { ## ($max = $i+1), last if ($xarray[$i] < $paths{$d}->get('kmax')); ## }; ## @xarray = splice(@xarray, $min, $max-$min+1); ## @zarray = splice(@zarray, $min, $max-$min+1); Ifeffit::put_array($g."_res.q", \@xarray); Ifeffit::put_array($g."_res.chiq_re", \@yarray); Ifeffit::put_array($g."_res.chiq_im", \@zarray); }; }; sub erase_all_variables { &unguess }; sub unguess { return "unguess\n"; }; sub fit_toggle_new { my ($rpfd, $how) = @_; my $prev_label = ""; if (-e File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count}), 'label')) { open PL, File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count}), 'label'); $prev_label = <PL>; close PL; }; ($prev_label =~ s/\bsum\b/fit/) if ($how == 1); ($prev_label =~ s/\bfit\b/sum/) if ($how == 2); ## get the previous fit count number and set $fit{count} according ## to how it is being toggled. opendir F, File::Spec->catfile($project_folder, "fits"); my @fits = sort( grep {/fit\d+/ and -d File::Spec->catfile($project_folder, "fits", $_)} readdir(F) ); closedir F; my $prev = sprintf("%d", substr($fits[$#fits],3)); if ($fit{new}) { $fit{count} = $prev+1; } else { $fit{count} = $prev; }; ## only fix the label and comment if the user is sticking with the ## defaults, don't change them is they appear to be user chosen if ($fit{label} =~ /^(fit|sum)\s+\d+$/) { $fit{label} = $prev_label; $fit{label} ||= ($how == 1) ? "fit $fit{count}" : "sum $fit{count}"; $fit{label} =~ s/\b$prev\b/$fit{count}/g; }; ## if ($fit{comment} =~ /^(Fit|Sum)\s+\#\d+$/) { ## $fit{comment} = $props{Comment}; ## ($fit{comment} =~ s/\bSummation\b/Fit/) if ($how == 1); ## ($fit{comment} =~ s/\bFit\b/Sum/) if ($how == 2); ## $fit{comment} ||= ($how == 1) ? "Fit #$fit{count}" : "Summation #$fit{count}"; ## $fit{comment} =~ s/\b$prev\b/$fit{count}/g; ## }; $fit{fom} = $fit{count}; $$rpfd = File::Spec->catfile($project_folder, "fits", sprintf("fit%4.4d", $fit{count})); }; ## END OF THE FITTING SUBSECTION ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/histo.pl�������������������������������������������������������������0000644�0001750�0001750�00000020640�10356312626�017206� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006 Bruce Ravel ## ###=================================================================== ### histogram import subsystem ###=================================================================== sub histogram { my $path = $_[0]; my %histo_params = (this_path => $path, this_feff => $current, label => $config{histogram}{template}, position_column => $config{histogram}{position_column}, height_column => $config{histogram}{height_column}, ); map {$_ -> configure(-state=>'disabled')} ($gsd_menu, $feff_menu, $paths_menu, $data_menu, $sum_menu, $fit_menu); #, $settings_menu); SWITCH: { $opparams->packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd ->packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff ->packForget(), last SWITCH if ($current_canvas eq 'feff'); $path ->packForget(), last SWITCH if ($current_canvas eq 'path'); }; $current_canvas = 'histogram'; my $histo = $fat -> Canvas(-relief=>'flat', -borderwidth=>0, @window_size, -highlightcolor=>$config{colors}{background}) -> pack(); $histo -> packPropagate(0); $histo -> Label(-text=>"Histogram tool", @title2) -> pack(-side=>'top', -anchor=>'w', -padx=>6); $histo -> Button(-text=>'Return to the main window', @button_list, #-background=>$config{colors}{background}, #-activebackground=>$config{colors}{activebackground}, -command=>sub{ $histo->packForget; $current_canvas = ""; &display_properties; set_fit_button('fit'); Echo("Restored normal view"); }) -> pack(-side=>'bottom', -fill=>'x', -pady=>2); my $labframe = $histo -> LabFrame(-label=>$paths{$current}->get('lab') . ": $path", -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-side=>'top'); $widgets{histo_header} = $labframe -> ROText(-width=>49, -height=>10, relief=>'flat', -wrap=>'none', -font=>$config{fonts}{fixed}) -> pack(-side=>'top', -anchor=>'c'); &disable_mouse3($widgets{histo_header}); $widgets{histo_header} -> tagConfigure('absorber', -foreground=>$config{colors}{button}); $widgets{histo_header} -> delete(qw(1.0 end)); my $i = 0; open P, File::Spec->catfile($project_folder, $paths{$current}->get('id'), $path); my $switch = 0; while (<P>) { $switch = 1, next if ($_ =~ /^\s+-------/); next unless $switch; last if ($_ =~ /\@\#$/); $_ =~ s/\s+absorbing/ absorbing/; ($_ =~ / 0 /) ? $widgets{histo_header} -> insert('end', $_ , 'absorber') : $widgets{histo_header} -> insert('end', $_); ++$i; }; close P; $widgets{histo_header} -> configure(-height=>$i); my $frame = $histo -> Frame() -> pack(-side=>'top', -fill=>'x'); $frame -> Button(-text=>"Path list entry:", -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{med}, -relief=>'flat', -borderwidth=>0, -command=>[\&Echo, $click_help{'Path list entry'}] ) -> pack(-side=>'left', -padx=>6); $frame -> Entry(-width=>25, -textvariable=>\$histo_params{label}, -font=>$config{fonts}{fixed}) -> pack(-side=>'left', -fill=>'x', -expand=>1); $histo -> Label(-text=>'(%p=path file name, %r=bin distance, %n=bin height, %i=index)', -foreground=>$config{colors}{foreground}, -font=>$config{fonts}{small} ) -> pack(-side=>'top'); $frame = $histo -> Frame() -> pack(-side=>'top'); $frame -> Button(-text=>'Position column:', -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{med}, -relief=>'flat', -borderwidth=>0, -command=>[\&Echo, $click_help{'Position column'}] ) -> pack(-side=>'left', -padx=>0); $frame -> NumEntry(-width=>4, -orient=>'horizontal', -foreground=>$config{colors}{foreground}, -textvariable=>\$histo_params{position_column}, -minvalue=>1, ) -> pack(-side=>'left', -padx=>4); $frame -> Label(-width=>4) -> pack(-side=>'left', -padx=>0); $frame -> Button(-text=>'Height column:', -foreground=>$config{colors}{activehighlightcolor}, -activeforeground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{med}, -relief=>'flat', -borderwidth=>0, -command=>[\&Echo, $click_help{'Height column'}] ) -> pack(-side=>'left', -padx=>0); $frame -> NumEntry(-width=>4, -orient=>'horizontal', -foreground=>$config{colors}{foreground}, -textvariable=>\$histo_params{height_column}, -minvalue=>1, ) -> pack(-side=>'left', -padx=>4); $widgets{histo_fileframe} = $histo -> LabFrame(-label=>'Histogram file', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop') -> pack(-side=>'top', -expand=>1, -fill=>'both'); $widgets{histo_text} = $widgets{histo_fileframe} -> Scrolled('Text', -scrollbars=>'osoe', -width=>10, -height=>10, -font=>$config{fonts}{fixed}) -> pack(-side=>'top', -expand=>1, -fill=>'both'); $widgets{histo_text} -> Subwidget("xscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{histo_text} -> Subwidget("yscrollbar") ->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); BindMouseWheel($widgets{histo_text}); $frame = $histo -> Frame() -> pack(-side=>'top', -fill=>'x'); $frame -> Button(-text => 'Make histogram', @button2_list, -command => sub { histogram_build(\%histo_params) }, ) -> pack(-side=>'left', -padx=>4, -fill=>'x', -expand=>1); $frame -> Button(-text => 'Browse', @button2_list, -command => sub { my $path = $current_data_dir || cwd; my $types = [['All files', '*'],]; my $file = $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Open a histogram file"); return unless ($file); $current_data_dir = dirname($file); $widgets{histo_fileframe} -> configure(-label=>$file); $widgets{histo_text} -> delete('1.0', 'end'); local $/ = undef; open F, $file; $widgets{histo_text} -> insert('end', <F>); close F; }) -> pack(-side=>'left', -padx=>4); set_fit_button('disabled'); Echo("Showing histogram tool"); $top -> update; }; sub histogram_build { my $rhash = $_[0]; my $feff = $$rhash{this_feff}; my $path = $$rhash{this_path}; my $label = $$rhash{label}; ## intrpline is the same for each of these histogram bins ## my $start = $widgets{feff_intrp} -> search(-exact=>substr($path,4,4), "1.0") || 0; ## my $end = (split(/\./, $start))[0] . ".end"; ## my $intrpline = ($start) ? $widgets{feff_intrp}->get($start, $end) : ""; my $intrpline = ""; my $text = $widgets{histo_text} -> get('1.0', 'end'); my $index = 0; foreach my $line (split(/\n/, $text)) { ++$index; my @line = split(" ", $line); my $r = $line[$$rhash{position_column}-1] || 0; my $n = $line[$$rhash{height_column}-1] || 0; my %sub = (r=>$r, n=>$n, p=>$path, i=>sprintf("%3.3d", $index)); (my $this_label = $label) =~ s/\%([inpr])/$sub{$1}/g; my $this = $list -> addchild($feff); $paths{$this} = Ifeffit::Path -> new(id => $this, type => 'path', file => $path, include => 1, plotpath => 0, parent => $feff, do_k => 1, data => $paths{$current}->data, intrpline => $intrpline, family => \%paths); my @autoparams = @{$paths{$feff}{autoparams}}; foreach my $p (qw(s02 e0 delr sigma^2 ei 3rd 4th)) { my $ap = shift @autoparams; $paths{$this} -> make($p=>$ap); }; $paths{$this} -> make(header=> nnnn_header($this,File::Spec->catfile($project_folder, $paths{$current}->get('id'), $path))); $paths{$this} -> make(lab => $this_label, deg => $n, label => "bin of $n at $r using $path", delr => "($r-reff)*delta"); $list -> entryconfigure($this, -style=>$list_styles{enabled}, -text=>$this_label); $paths{$this} -> pathgroup(\%paths); ## $list->anchorSet($this); ## $list->selectionClear; ## $list->selectionSet($this); }; }; ������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/misc.pl��������������������������������������������������������������0000644�0001750�0001750�00000043146�11041174317�017014� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## MISCELLANEOUS FUNCTIONALITY FOR ARTEMIS ## turn off the mouse-3 pop-up menu which is normal for a text widget sub disable_mouse3 { my $text = $_[0]; my @swap_bindtags = $text->bindtags; $text -> bindtags([@swap_bindtags[1,0,2,3]]); $text -> bind('<Button-3>' => sub{$_[0]->break}); }; sub get_index { if ($_[0] =~ /data(\d+)(_(fit|bkg))?/) { return $1; } elsif ($_[0] =~ /feff(\d+)(\.\d+)?/) { return $1; }; return undef; }; ## tell ifeffit to erase all groups that match $_[0] (e.g. all feff0...) sub erase_many_groups { my $match = $_[0]; $paths{gsd}->dispose("show \@groups", 1); my ($lines, $response) = (Ifeffit::get_scalar('&echo_lines'), ""); my @list = map {Ifeffit::get_echo()} (1 .. $lines); ## print $/, join(" ", @list), $/; my $string = ""; foreach (@list) { next unless (/^$match/); $string .= "erase \@group $_\n"; }; $paths{gsd}->dispose($string, $dmode); return 0; }; sub set_status { return if (Ifeffit::Tools->vstr < 1.02007); my $val = $_[0] || 0; $paths{gsd} -> dispose("set \&status = $val", $dmode); }; ## splice words back together to make a multi-word string that is ## almost, but not quite the same as the original line. take care to ## drop end of line comments and to replace commas in two argument ## math functions. sub concat { my @list = @_; my $string = ""; while (@list) { my $this = shift(@list); if ($this =~ /^[%!*\#]/) { @list = (); } else { $string .= " " . $this; }; }; $string =~ s/^ //; $string =~ s/(debye|eins|max|min) ?\((\w+) /$1\($2,/; return $string; }; ## multiplexer for renaming list entries, bound to Ctrl-n, on the GDS ## page this is the same as clicking the New button sub rename_this { my $type = $paths{$current}->type; &gds2_new, return if ($type eq 'gsd'); &rename_fit, return if (($type eq 'fit') and $paths{$current}->get('parent')); Error("You cannot rename the head \"Fit\" entry"), return if ($type eq 'fit'); Error("You cannot rename a \"Background\" entry"), return if ($type eq 'bkg'); Error("You cannot rename a \"Residual\" entry"), return if ($type eq 'res'); Error("You cannot rename a \"Difference\" entry"), return if ($type eq 'diff'); &rename_feff(0), return if ($type eq 'feff'); &rename_path, return if ($type eq 'path'); &rename_data, return if ($type eq 'data'); }; ## multiplexer for functionality bound to Ctrl-d sub keyboard_d { gds2_define($widgets{gds2list}, \%gds_selected) if ($current_canvas eq 'gsd'); }; ## multiplexer for functionality bound to Ctrl-e sub keyboard_e { if ($current_canvas eq 'gsd') { if ($gds_selected{showing} eq 'show') { $widgets{gds2_show}->packForget; $widgets{gds2_editarea}->pack(-side=>=>'top', -fill=>'x', -padx=>4, -pady=>2); $gds_selected{showing}="edit"; }; }; }; ## multiplexer for functionality bound to Ctrl-g sub keyboard_g { grab_gds2($widgets{gds2list}, \%gds_selected) if ($current_canvas eq 'gsd'); }; ## multiplexer for functionality bound to Alt-k sub keyboard_alt_k { if ($current_canvas eq 'gsd') { gds2_up(); } elsif (($current_canvas eq 'feff') and ($fefftabs->raised() eq 'Atoms')) { atoms_move('up'); }; }; ## multiplexer for functionality bound to Alt-j sub keyboard_alt_j { if ($current_canvas eq 'gsd') { gds2_down(); } elsif (($current_canvas eq 'feff') and ($fefftabs->raised() eq 'Atoms')) { atoms_move('down'); }; }; ## read a string from an entry box that temporarily replaces the echo ## area. $label is the descriptive label to be written before the ## entry box. $r_string is a ref to the string being prompted for. ## $r_arrow_buffer is a ref to a array containing a buffer of ## responses accessed via the up and down arrows sub get_string { my ($mode, $label, $r_string, $r_arrow_buffer) = @_; $top -> packPropagate(0); $echo -> packForget; my $prior = $top -> focusCurrent; my $ren = $ebar -> Frame() -> pack(-side=>'left', -expand=>1, -fill=>'x', -ipadx=>3); $top -> update(); $ren -> grab(); $ren -> Label(-text=>$label, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left'); my $entry = $ren -> Entry(-justify=>'center', -background=>$config{colors}{current}, -textvariable=>$r_string) -> pack(-side=>'left', -expand=>1, -fill=>'x', -padx=>10); if ($r_arrow_buffer and @$r_arrow_buffer) { my $pointer = $#{$r_arrow_buffer} + 1; $entry->bind("<KeyPress-Up>", # previous command in history sub{ --$pointer; ($pointer<0) and ($pointer=0); $entry->delete(0,'end'); $entry->insert(0, $$r_arrow_buffer[$pointer]); }); $entry->bind("<KeyPress-Down>", # next command in history sub{ ++$pointer; ($pointer>$#{$r_arrow_buffer}) and ($pointer= $#{$r_arrow_buffer}); $entry->delete(0,'end'); $entry->insert(0, $$r_arrow_buffer[$pointer]); }); }; my $pad = 0; $entry -> bind("<KeyPress-Return>", sub{&restore_echo($ren, $mode, $entry, $prior)}); $ren -> Button(-text=>'OK', @button2_list, -font=>$config{fonts}{small}, -borderwidth=>1, -width=>10, -command=>[\&restore_echo, $ren, $mode, $entry, $prior]) -> pack(-side=>'left'); foreach ($ren, $entry) { my $this = $_; $this -> bindtags([($this->bindtags)[1,0,2,3]]); map {$this -> bind("<Control-$_>" => sub{$this->break;})} qw(a h l n o p r s t u v slash period semicolon minus equal Key-1 Key-2 Key-3 Key-4 Key-5 Key-6); }; $entry -> selectionRange(qw(0 end)); $entry -> icursor('end'); $top -> update; $entry -> focus; return $ren; }; ## destroy the get_string dialog and return the echo area sub restore_echo { my ($ren, $mode, $entry, $prior) = @_; $ren -> grabRelease; $ren -> packForget; $ren -> destroy; $echo -> pack(-side=>'left', -expand=>1, -fill=>'x', -pady=>2); $prior -> focus; }; ## return an nleg value sub get_nlegs { my $d = $top->Dialog(-title => "Artemis: select paths", -text => "Maximum number of legs in fit:", -buttons => ["2", "3", "4", "Cancel"], -font => $config{fonts}{med}, -popover => 'cursor'); my $str = sprintf("+%d+%d", 0.4*$top->screenwidth(), 0.4*$top->screenheight()); $d -> geometry($str); &posted_Dialog; my $val = $d -> Show(); return $d -> Show(); }; ## return a value for R_eff sub get_r { my $crit; my $label = "Maximum Reff of included paths: "; my $dialog = get_string($dmode, $label, \$crit); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Error("Maximum Reff must be a positive number."), return 'Cancel' unless ($crit =~/^\s*(\d+\.?\d*|\.\d+)\s*$/); return $crit; }; ## return a value for ZCWIF sub get_zcwif { my $crit; my $label = "Manimum amplitude for included paths: "; my $dialog = get_string($dmode, $label, \$crit); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Error("An amplitude factor must be a positive number."), return 'Cancel' unless ($crit =~/^\s*(\d+\.?\d*|\.\d+)\s*$/); return $crit; }; sub set_fit_button { SWITCH: { ($_[0] eq 'fit') and do { $fit_button -> configure(-state=>'normal', -text=>'Fit', -command=>[\&generate_script, 1]); last SWITCH; }; ($_[0] eq 'apa') and do { $fit_button -> configure(-state=>'normal', -text=>'Start the Project Assistant', -command=>sub{Echo("Uh oh! APA is not built in anymore")}); #\&apa); last SWITCH; }; ($_[0] eq 'disable') and do { $fit_button -> configure(-state=>'disabled', -text=>'Fit',); last SWITCH; }; }; }; sub layout { LAYOUT: { ($config{general}{layout} eq 'mlp') and do { $fat -> pack(-side=>'left', -fill=>'y'); $skinny -> pack(-side=>'left', -expand=>1, -fill=>'both'); $skinny2 -> pack(-side=>'left', -fill=>'y'); last LAYOUT; }; ($config{general}{layout} eq 'mpl') and do { $fat -> pack(-side=>'left', -fill=>'y'); $skinny2 -> pack(-side=>'left', -fill=>'y'); $skinny -> pack(-side=>'left', -expand=>1, -fill=>'both'); last LAYOUT; }; ($config{general}{layout} eq 'lmp') and do { $skinny -> pack(-side=>'left', -expand=>1, -fill=>'both'); $fat -> pack(-side=>'left', -fill=>'y'); $skinny2 -> pack(-side=>'left', -fill=>'y'); last LAYOUT; }; ($config{general}{layout} eq 'lpm') and do { $skinny -> pack(-side=>'left', -expand=>1, -fill=>'both'); $skinny2 -> pack(-side=>'left', -fill=>'y'); $fat -> pack(-side=>'left', -fill=>'y'); last LAYOUT; }; ($config{general}{layout} eq 'pml') and do { $skinny2 -> pack(-side=>'left', -fill=>'y'); $fat -> pack(-side=>'left', -fill=>'y'); $skinny -> pack(-side=>'left', -expand=>1, -fill=>'both'); last LAYOUT; }; ($config{general}{layout} eq 'plm') and do { $skinny2 -> pack(-side=>'left', -fill=>'y'); $skinny -> pack(-side=>'left', -expand=>1, -fill=>'both'); $fat -> pack(-side=>'left', -fill=>'y'); last LAYOUT; }; }; }; ## convert backslashes to foreward slashes, remove multiple slashes, ## and remove the trailing slash from each string sub normalize_directory { my $a = $_[0]; $a =~ s/\\+/\//g; # multiple backslashes $a =~ s/\/{2,}/\//g; # 2 or more foreslashes $a =~ s/\/$//; # trailing slash return $a; }; sub same_directory { my ($a, $b) = @_; return 0 unless $a; return 0 unless $b; if ($is_windows) { $a=normalize_directory($a); $b=normalize_directory($b); return ($a eq $b); } else { my @a = stat $a; # compare the inodes my @b = stat $b; return ($a[1] == $b[1]); }; }; ## is $a a subdirectory of $b, sub_directory("foo/bar", "/foo") ## returns true sub sub_directory { my ($a, $b) = @_; return 0 unless $a; return 0 unless $b; ##print "$a $b\n"; $a=normalize_directory($a); $b=normalize_directory($b); ##print "$a $b\n"; return ($a =~ /^$b/); }; ## move rc and mru files from their 0.6.001 and earlier locations to ## the .horae directory sub convert_config_files { my $horae_dir = $setup -> find('artemis', 'horae'); (-d $horae_dir) or mkpath($horae_dir); my $rcfile = $setup -> find('artemis', 'oldrc'); my $rctarget = $setup -> find('artemis', 'rc_personal'); my $mrufile = $setup -> find('artemis', 'oldmru'); my $mrutarget = $setup -> find('artemis', 'mru'); ##print join(" ", $horae_dir, $rcfile, $rmrufile), $/; move($rcfile, $rctarget) if (-e $rcfile); move($mrufile, $mrutarget) if (-e $mrufile); }; sub pod_display { my $file = $_[0]; my $p = $top->Pod(-file=>$file); $p->zoom_in foreach (1 .. $config{general}{doc_zoom}); }; ## display $str in echo area, $app true means to append $str to what ## is already there sub Echo { my ($string, $append) = @_; my ($bg, $fn, $bt) = ($config{colors}{background}, $config{fonts}{small}, $config{colors}{button}); $ebar -> configure(-background => $bg); $echo -> configure(-font => $fn, -foreground => $bt, -background => $bg); return unless $string; ($append) and ($string = $echo -> cget('-text') . $string); $echo -> configure(-text=>(length($string) > 137) ? substr($string, 0, 137) : $string); ## push @echo_history, $string; ## ($#echo_history > 2000) and shift @echo_history; ## next line corrects a hierarchy problem on windows my $widg = (ref($notes{echo}) =~ m{Frame}) ? $notes{echo}->Subwidget('rotext') : $notes{echo}; $widg -> insert('end', $string."\n"); $widg -> yviewMoveto(1); $top -> update; }; sub Running { Echo(@_); ## bold white on green my ($bg, $fn, $bt) = ($config{colors}{fitbutton}, $config{fonts}{smbold}, $config{colors}{warning_fg}); $ebar -> configure(-background => $bg); $echo -> configure(-font => $fn, -foreground => $bt, -background => $bg); $top -> update; }; sub Attention { Echo(@_); ## bold white on red my ($bg, $fn, $bt) = ($config{colors}{warning_bg}, $config{fonts}{smbold}, $config{colors}{warning_fg}); $ebar -> configure(-background => $bg); $echo -> configure(-font => $fn, -foreground => $bt, -background => $bg); $top -> update; }; sub Echo_nosave { my ($string, $append) = @_; return unless $string; ($append) and ($string = $echo -> cget('-text') . $string); $echo -> configure(-text=>$string); $top -> update; }; sub Error { $top -> bell; Echo(@_); }; sub posted_Dialog { Attention("You must respond to the posted dialog. (These dialogs sometimes get hidden beneath other windows.)"); }; sub show_hint { Echo("Hints file was not found"), return unless @hints; $hint_n = int(rand $hint_x); Echo("HINT: " . $hints[$hint_n]); #++$hint_n; #($hint_n > $#hints) and $hint_n = 0; }; sub track { no warnings; my %hash = %{ $_[0] }; my @caller = caller(1); my $called_from = $caller[3]; print "-" x 60, $/; print "called from: $called_from\n"; foreach (keys %hash) { if (ref($hash{$_}) =~ /CODE/) { print &{ $hash{$_} }; } else { print "$_ : $hash{$_}\n"; }; }; }; sub dump_paths { Echo("Dumping paths to \`artemis.dump\'"); $Data::Dumper::Indent = 2; ##read_gds2(0); read_titles; $paths{journal} = $notes{journal}->get(qw(1.0 end)); open DUMP, ">artemis.dump" or die $!; print DUMP Data::Dumper->Dump([\%paths], [qw/paths/]); print DUMP Data::Dumper->Dump([\%temp], [qw/temp/]); close DUMP; delete $paths{journal}; $Data::Dumper::Indent = 0; Echo(@done); }; sub swap_panels { Error("Swapping panels is temporarily disabled."); ## if (grep {$_ eq 'right'} ($skinny -> packInfo())) { ## $skinny -> pack(-side=>'left'); ## $list -> configure(-scrollbars=>'w'); ## } else { ## $skinny -> pack(-side=>'right'); ## $list -> configure(-scrollbars=>'e'); ## }; }; sub BindMouseWheel { # Mastering Perl/Tk ch. 15, p. 370 my ($w) = @_; if ($^O eq 'MSWin32') { $w->bind('<MouseWheel>' => [ sub { $_[0]->yview('scroll', -($_[1]/120)*3, 'units') }, Ev('D') ] ); } elsif ($^O eq 'linux') { ## on linux the mousewheel works by mapping to buttons 4 and 5 $w->bind('<4>' => sub { $_[0]->yview('scroll', -1, 'units') unless $Tk::strictMotif; }); $w->bind('<5>' => sub { $_[0]->yview('scroll', +1, 'units') unless $Tk::strictMotif; }); }; }; ## respond to a mouse-3 event in the paths list by posting the ## context-appropriate menu sub list_mouse_menu { return if ($list->entrycget('gsd', '-state') eq 'disabled'); &anchor_display; my ($X, $Y) = @_; SWITCH: { $menubar -> Post($X, $Y, 4), last SWITCH if ($paths{$current}->{type} eq 'gsd'); $menubar -> Post($X, $Y, 5), last SWITCH if ($paths{$current}->{type} =~ /(bkg|data|res)/); $menubar -> Post($X, $Y, 7), last SWITCH if ($paths{$current}->{type} eq 'fit'); $menubar -> Post($X, $Y, 8), last SWITCH if ($paths{$current}->{type} eq 'feff'); $menubar -> Post($X, $Y, 9), last SWITCH if ($paths{$current}->{type} eq 'path'); }; } sub quit_artemis { if ($config{general}{query_save} and !$project_saved) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Would you like to save this project before exiting?", -title => 'Artemis: Exiting...', -buttons => [qw/Yes No Cancel/], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not quitting."), return if ($response eq 'Cancel'); Echo("Preparing to quit ..."); ($response eq 'Yes') and &save_project('all',0); }; SWITCH: { $opparams -> packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd -> packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff -> packForget(), last SWITCH if ($current_canvas eq 'feff'); $path -> packForget(), last SWITCH if ($current_canvas eq 'path'); }; $top -> update; ## clean up project directory (-d $project_folder) and rmtree($project_folder); ## delete autosave file unlink $autosave_filename if (-e $autosave_filename); opendir C, $stash_dir; map { my $f = File::Spec->catfile($stash_dir, $_); -f $f and unlink $f} (grep !/(^\.{1,2}|TRAP)$/, readdir C); closedir C; $mru{config}{last_working_directory} = $current_data_dir; ## remember the geometry, save it in the mru file my ($width, $height, $x, $y) = split(/[x+]/, $top->geometry); $mru{geometry}{height} = $height; $mru{geometry}{width} = $width; $mru{geometry}{'x'} = $x; $mru{geometry}{'y'} = $y; ($width, $height, $x, $y) = split(/[x+]/, $update->geometry); $mru{geometry}{uheight} = $height; $mru{geometry}{uwidth} = $width; $mru{geometry}{'ux'} = $x; $mru{geometry}{'uy'} = $y; tied(%mru) -> WriteConfig($mrufile); ## bye bye! $top->destroy(); exit; }; sub splash_message { my ($message) = @_; $splash_status -> configure(-text=>$message); $top -> update; #sleep 1; }; ## I got this off of Usenet. Do a search at groups.google.com for the ## package to find discussions of slow dialog boxes. The text of this ## will be among the discussions. package Patch::SREZIC::Tk::Wm; use Tk::Wm; package Tk::Wm; sub Post { my ($w,$X,$Y) = @_; $X = int($X); $Y = int($Y); $w->positionfrom('user'); # $w->geometry("+$X+$Y"); $w->MoveToplevelWindow($X,$Y); $w->deiconify; # $w->idletasks; # to prevent problems with KDE's kwm etc. # $w->raise; } 1; ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/path.pl��������������������������������������������������������������0000644�0001750�0001750�00000140145�11051335424�017011� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## THE PATH PAGE sub make_path { my $parent = $_[0]; my $x_bitmap = '#define noname_width 13 #define noname_height 13 static char noname_bits[] = { 0x00,0x00,0x0c,0x1c,0x18,0x0e,0x30,0x07,0xe0,0x03,0xc0,0x01,0xe0,0x01,0x70, 0x03,0x38,0x06,0x1c,0x0c,0x0c,0x18,0x00,0x00,0x00,0x00}; '; my $x_X = $top -> Bitmap('x', -data=>$x_bitmap, -foreground=>$config{colors}{activehighlightcolor}); my @x=(-image=>$x_X); my $c = $parent -> Frame(-relief=>'flat', -borderwidth=>0, #@window_size, -highlightcolor=>$config{colors}{background}, ); my $t = ""; # used for clicky help my @start = (-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{med}); my @bold = (-foreground => $config{colors}{mbutton}, -background => $config{colors}{activebackground}, -cursor => $mouse_over_cursor, -font => $config{fonts}{med}); my @normal = (-foreground => $config{colors}{activehighlightcolor}, -background => $config{colors}{background}, -font => $config{fonts}{med}); ## header ##$header{current} = $c -> Label(@title2, -text=>"Path Description",) ## -> pack(-side=>'top', -anchor=>'w', -padx=>6); #my $fr = $c -> Frame() # -> pack(-side=>'top', -anchor=>'w', -fill=>'x', -padx=>6); $widgets{path_label} = $c -> Label(-font => $config{fonts}{bold}, -foreground => $config{colors}{button}, -background => $config{colors}{background2}, -borderwidth => 2, -relief => 'groove', -anchor => 'w', ) -> pack(-side=>'top', -anchor=>'w', -pady=>0, -fill=>'x'); my $fr = $c -> Frame() -> pack(-side=>'top', -anchor=>'e', -fill=>'x', -padx=>6); $widgets{path_include} = $fr -> Checkbutton(-text => "Include in the fit", -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -selectcolor => $config{colors}{check}, -command => \&toggle_include, ) -> pack(-side=>'right', -anchor=>'w'); $widgets{path_plotpath} = $fr -> Checkbutton(-text => "Plot after the fit", -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -selectcolor => $config{colors}{check}, -command => \&toggle_plotpath, ) -> pack(-side=>'left', -anchor=>'e'); $fr = $c -> Frame() -> pack(-side=>'top', -anchor=>'e', -fill=>'x', -padx=>6); $widgets{path_setpath} = $fr -> Checkbutton(-text => "Make this path the default after the fit", -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -selectcolor => $config{colors}{check}, -command => sub{&set_path_index($current)}, ) -> pack(-side=>'left', -anchor=>'e'); $widgets{path_header_box} = $c-> LabFrame(-label => '', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-side=>'top', -pady=>3, -padx=>6, -fill=>'x'); $widgets{path_header} = $widgets{path_header_box} -> ROText(-width=>49, -height=>10, relief=>'flat', -wrap=>'none', -font=>$config{fonts}{fixed}) -> pack(); &disable_mouse3($widgets{path_header}); my ($font, $red, $grey) = ($config{fonts}{fixedit}, $config{colors}{button}, $config{colors}{disabledforeground}); $widgets{path_header} -> tagConfigure('absorber', -foreground=>$red); $widgets{path_header} -> tagConfigure('angles', -font=>$font, -foreground=>$grey); #$widgets{path_header} -> insert('end', 'This box will contain the feffNNNN.dat header'); ## Entry widgets for path parameters ##my $one_page = 1; # 0=use NoteBook, 1=all on one page my ($fr2, $frind); ##if ($one_page) { my $labframe = $c -> LabFrame(-label => 'Path parameter math expressions', -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -labelside => 'acrosstop') -> pack(-side=>'top', -pady=>3, -padx=>6, -fill=>'both', -expand=>1); $fr = $labframe -> Scrolled('Pane', -relief=>'flat', -borderwidth=>2, -scrollbars=>'oe', -height=>1) -> pack(-expand=>1, -fill=>'both'); $fr->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); my $i = 0; ## feff foreach my $pp (qw(label S02 E0 delR sigma^2 Ei 3rd 4th dphase k_array phase_array amp_array)) { my $tn; if ($pp eq 'S02') { # insert degen box $tn = $fr -> ROText() -> grid(-column=>0, -row=>$i, -sticky=>'e'); $widgets{'path_me_N'} = $fr -> PathparamEntry(-width=>3, -validate=>'key', -validatecommand=>[\&set_pathparam, 'N']) -> grid(-column=>1, -row=>$i, -sticky=>'w'); $fr -> Label(@x) -> grid(-column=>2, -row=>$i); $t = $fr -> ROText() -> grid(-column=>3, -row=>$i, -sticky=>'w'); $widgets{'path_me_'.$pp} = $fr -> PathparamEntry(-width=>30, -validate=>'key', -validatecommand=>[\&set_pathparam, $pp]) -> grid(-column=>4, -row=>$i, -sticky=>'ew'); } else { $t = $fr -> ROText() -> grid(-column=>0, -row=>$i, -sticky=>'e'); $widgets{'path_me_'.$pp} = $fr -> PathparamEntry(-validate=>'key', -validatecommand=>[\&set_pathparam, $pp]) -> grid(-column=>1, -row=>$i, -sticky=>'ew', -columnspan=>4); }; foreach my $tt ($tn, $t) { next unless $tt; $tt -> configure(-relief => 'flat', -height => 1, -width => ($pp eq 'S02') ? 4 : 11, -highlightcolor => $config{colors}{background}, -selectbackground => $config{colors}{background}, -selectforeground => $config{colors}{activehighlightcolor}, -selectborderwidth => 0, -foreground => $config{colors}{activehighlightcolor}, -font => $config{fonts}{med}); my @t_bindtags = $tt -> bindtags; $tt -> bindtags([$t_bindtags[1]]); ## bindtags([@t_bindtags[1,0,2,3]]); $tt -> tagConfigure('label', -justify=>'right'); $tt -> tagBind('label', "<Any-Enter>", sub {shift->configure(@bold)}); $tt -> tagBind('label', "<Any-Leave>", sub {shift->configure(@normal)}); ## button one echos a little help message unless a fit has been ## run and this path parameter has been evaluated, in which case ## the evaluation is echoed $tt -> tagBind('label', "<Button-1>", sub {my $tt = shift->get(qw(1.0 end)); chomp $tt; my $ttt = $click_help{$tt} || "$tt ???"; my $pp = substr($tt,0,-1); my $p = ($pp eq 'delE0') ? 'E0' : $pp; $ttt = join(" ", $paths{$current}->descriptor() , "---", $pp, "evaluated to", $paths{$current}->get("value_".lc($p)), "in the last fit." ) if ($paths{$current}->get("value_".lc($p))); Echo($ttt); }); $t -> tagBind('label', "<Button-3>", [\&post_pathparam_menu, $pp, Ev('X'), Ev('Y')]); $widgets{'path_lab_'.$pp} = $tt; ## button three to raise a menu for setting other pathparams }; $widgets{'path_me_'.$pp} -> bind("<Button-3>", [\&snarf_variable, $pp, Ev('x'), Ev('y'), Ev('X'), Ev('Y')]); $tn and $tn -> insert('end', 'N:', 'label'); $tn and $tn -> configure(-width=>10); my $ppp = $pp; $ppp = "delE0" if ($pp eq 'E0'); $t -> insert('end', $ppp.':', 'label'); ++$i; }; #$fr -> gridColumnconfigure(1, -weight=>1); #$fr -> gridColumnconfigure(4, -weight=>1); &manage_extended_params; $c -> Frame() -> pack(-side=>'top', -pady=>3, -padx=>6, -fill=>'both', -expand=>1); $widgets{help_path} = $c-> Button(-text => "Document: Paths and path parameters", @button2_list, -command=>sub{pod_display("artemis_path.pod")}, ) -> pack(-side=>'top', -pady=>3, -padx=>1, -fill=>'x',); return $c; }; ## this is the call-back for the checkbutton in the paths menu for ## showing the "extended path parameters". These are the odd ones, ## dphase + (k|amp|phase)_array, which only the experts should be ## using. This sub hides them by gridForget-ing or replaces them by ## gridding them back onto the paths view. sub manage_extended_params { my $row = 9; foreach my $p (qw(dphase k_array amp_array phase_array)) { if (($config{paths}{extpp}) and (not $widgets{'path_me_'.$p} -> gridInfo)) { $widgets{'path_lab_'.$p} -> grid(-column=>0, -row=>$row, -sticky=>'w', -columnspan=>4); $widgets{'path_me_'.$p} -> grid(-column=>1, -row=>$row++, -sticky=>'ew', -columnspan=>4); } elsif ((not $config{paths}{extpp}) and ($widgets{'path_me_'.$p} -> gridInfo)) { $widgets{'path_lab_'.$p} -> gridForget(); $widgets{'path_me_'.$p} -> gridForget(); }; }; }; ## this is the callback to a mouse-3 click in the entry box for math ## expressions on the path page sub snarf_variable { my ($t, $p, $x, $y, $xm, $ym) = @_; return if (($p eq 'feff') or ($p eq 'label')); #$widgets{'path_me_'.$p} $t -> eventGenerate("<Button-1>", '-x'=>$x, '-y'=>$y); $t -> eventGenerate("<ButtonRelease-1>", '-x'=>$x, '-y'=>$y); $t -> MouseSelect($x,'word','sel.first'); return unless $t -> selectionPresent; my $this = $t -> SelectionGet; $t -> selectionClear, return if ($this =~ /[- \t\n\r\f(),+*\/]/); $t -> selectionClear, return if ($this eq 'reff'); $t -> selectionClear, return if ($this =~ /^(\d+\.?\d*|\.\d+)$/); $t -> selectionClear, return if ($this =~ /^($function_regex)$/); $top -> Menu(-tearoff=>0, -menuitems=>[ ['command' => "Make \`$this\' a guess and jump", -command => sub{&jump_to_variable($this, 'guess', 0)}], ['command' => "Make \`$this\' a guess and stay", -command => sub{&jump_to_variable($this, 'guess', 1)}], "-", ['command' => "Make \`$this\' a def and jump", -command => sub{&jump_to_variable($this, 'def', 0)}], ['command' => "Make \`$this\' a def and stay", -command => sub{&jump_to_variable($this, 'def', 1)}], "-", ['command' => "Make \`$this\' a set and jump", -command => sub{&jump_to_variable($this, 'set', 0)}], ['command' => "Make \`$this\' a set and stay", -command => sub{&jump_to_variable($this, 'set', 1)}], "-", ['command' => "Make \`$this\' a skip and jump", -command => sub{&jump_to_variable($this, 'skip', 0)}], ['command' => "Make \`$this\' a skip and stay", -command => sub{&jump_to_variable($this, 'skip', 1)}], ] ) ->Post($xm,$ym); $t -> break; }; ## and this disposes of the snarfed variable sub jump_to_variable { my ($this, $gds, $stay, $value) = @_; my $which = -1; ## search for this variable ... my $see = 0; foreach (@gds) { ++$see; $which = $_, last if ($_->name =~ /^$this$/i); }; ## or for the end of the list if ($which == -1) { push @gds, Ifeffit::Parameter->new(type=>$gds, name=>$this, mathexp=>'0', bestfit=>0, modified=>1, note=>"$this: ", autonote=>1, ); $see = $#gds; $which = $gds[$see]; ++$see; }; $which->make(type=>$gds, modified=>1); Echo("Made \"$this\" a $gds parameter"); if (defined $value) { $which->make(mathexp=>$value); } elsif ($stay) { $which->make(mathexp=>'0'); }; $which->make(note=>$which->name.": ") if ($which->note =~ /^\s*$/); repopulate_gds2(); gds2_display($see); return if $stay; &display_page("gsd"); project_state(0); $parameters_changed = 1; }; ## This sub posts the menu of path parameter operations when the path ## parameter label is mouse-3 clicked. sub post_pathparam_menu { my ($t, $p, $X, $Y) = @_; #$p = $t->get(qw(1.0 end)); #$p = substr($p, 0, index($p, ':')); my $pp = uc $p; if (@_ < 3) { my $e = $t->XEvent; ($X, $Y) = ($e->X, $e->Y); }; my $d = $paths{$current}->data; my $f = $paths{$current}->get('parent'); my @all = &all_data; my $ndata = $#all; @all = &all_feff; my $nfeff = $#all; @all = grep /^$d\.feff\d+$/, (keys %paths); my $this_nfeff = $#all; my $pathparam_menu = $top -> Menu(-tearoff=>0, -menuitems=>[#(($p eq 'feff') ? # (['command' => "Read a feffNNNN.dat file", # -command => [\&Echo, "Read a feffNNNN.dat file"]],"-" ) : ()), ['command' => "Edit $pp for many paths", -command => [\&add_mathexp, $p]], ['command' => "Clear $pp for this path", -command => sub{$paths{$current}->get($p) = ""; $widgets{'path_me_'.$p} -> delete(qw(0 end)); project_state(0);}], "-", ['command' => "Export this $pp to every path in THIS feff calculation", -command => [\&add_to_paths, $pp, $widgets{'path_me_'.$p}->get(), 'this']], ['command' => "Export this $pp to every path in EACH feff with THIS data set", -state => ($this_nfeff) ? 'normal' : 'disabled', -command => [\&add_to_paths, $pp, $widgets{'path_me_'.$p}->get(), 'data']], ['command' => "Export this $pp to every path in EACH feff calculation", -state => ($nfeff) ? 'normal' : 'disabled', -command => [\&add_to_paths, $pp, $widgets{'path_me_'.$p}->get(), 'each']], ['command' => "Export this $pp to SELECTED paths", -command => [\&add_to_paths, $pp, $widgets{'path_me_'.$p}->get(), 'sel']], "-", ['command' => "Grab $pp from the previous path", -command => [\&grab_from_path, $p, 'prev']], ['command' => "Grab $pp from the next path", -command => [\&grab_from_path, $p, 'next']], (($p eq 'sigma^2') ? ("-", ['command' => "Insert Einstein function", -command => sub{sigsqr_model('eins') }], ['command' => "Insert Debye function", -command => sub{sigsqr_model('debye')}], ) : ()) ] ); $pathparam_menu->Post($X,$Y); $t -> break; }; sub populate_path { my $this = $_[0]; my $parent = $paths{$this}->get('parent'); $widgets{path_header} -> delete(qw(1.0 end)); my $i = 0; foreach my $l (split(/\n/, $paths{$this}->get('header'))) { ## the look-ahead assertion is required because it is easy to mix ## up the letter O and the number 0 in a feff potentials list if ($l =~ / 0 +(?=\w)/) { $widgets{path_header} -> insert('end', $l, 'absorber'); } elsif ($l =~ /beta/) { $widgets{path_header} -> insert('end', $l, 'angles'); } else { $widgets{path_header} -> insert('end', $l); }; $widgets{path_header} -> insert('end', "\n"); ++$i; }; $widgets{path_header} -> configure(-height=>$i); my $label = $paths{$this}->get('intrpline'); $widgets{path_header_box} -> configure(-label=>substr($label, index($label, ':')+1)); $widgets{path_include} -> deselect(); $widgets{path_include} -> select() if ($paths{$this}->get('include')); ##my $thislab = $paths{$this}->get('lab'); ##($thislab = substr($thislab, 0, 15) . " ... ") if (length($thislab) > 16); ##$widgets{path_include} -> configure(-text=>"Include \`$thislab\' in the fit"); $widgets{path_setpath} -> deselect(); $widgets{path_setpath} -> select() if ($paths{$this}->get('setpath')); $widgets{path_plotpath} -> deselect(); $widgets{path_plotpath} -> select() if ($paths{$this}->get('plotpath')); $widgets{path_label} -> configure(-text=>" ".$paths{$this}->descriptor()); ##feff foreach (qw(label N S02 E0 delR sigma^2 Ei 3rd 4th dphase k_array phase_array amp_array)) { my $key = "path_me_".$_; $widgets{$key} -> configure(-validate=>'none'); $widgets{$key} -> delete(qw(0 end)); $widgets{$key} -> insert(0, ($_ eq 'N') ? $paths{$this}->get('deg') : $paths{$this}->get(lc($_))); $widgets{$key} -> configure(-validate=>'key'); }; }; sub set_pathparam { my ($k, $entry, $prop) = (shift, shift, shift); # print "$current $k $entry\n"; (lc($k) eq 'n') and ($entry !~ /^(|\d+\.?\d*|\.\d+)$/) and return 0; $paths{$current} -> make(lc($k)=>$entry); (lc($k) eq 'feff') and $paths{$current} -> make(file=>$entry); (lc($k) eq 'n') and $paths{$current} -> make(deg =>$entry); unless (($entry eq 'label') or ($entry eq 'header')) { $paths{$current} -> make(do_k=>1); }; project_state(0); return 1; ## need to flag that fit needs to be redone and that project needs ## to be saved }; sub add_a_path { my $data = $paths{$current}->data; ##local $Tk::FBox::a; ##local $Tk::FBox::b; my $path = $current_data_dir || cwd; my $types = [['feffNNNN.dat files', 'feff*.dat'], ['All Files', '*'],]; my $file = $_[0]; my $noanchor = $_[1]; my $force_new = $_[2]; ($file and (-e $file)) or ($file = $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Open a feffNNNN.dat file")); return unless ($file); Error("\"$file\" is not a feffNNNN.dat file"), return unless Ifeffit::Files->is_feffnnnn($file); my ($name, $feff_path, $suffix) = fileparse($file); ($current_data_dir = $feff_path) unless sub_directory($feff_path, $project_folder); my $id = ''; ## need to figure out if this path is from a calculation that has ## already been used with this data set foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'feff'); next unless same_directory($paths{$k}->get('path'), $feff_path); next unless ($paths{$k}->data eq $data); $id = $paths{$k}->get('id'); last; }; if ($force_new or (not $id)) { $id = $data . '.feff' . $n_feff; ## ## import this feff calc into the project by copying all files ## ## &initialize_project(0); ## my $project_feff_dir = &initialize_feff($id); ## ## copy all these feff files to the project feff folder ## opendir F, $feff_path; ## my @list = grep { (-f File::Spec->catfile($feff_path,$_)) and ## (lc($_) =~ /\.(bin|dat|inp|log|run)$/) } readdir F; ## closedir F; ## map { copy(File::Spec->catfile($feff_path,$_), $project_feff_dir) } @list; ## ## make sure that the feff.inp file is "feff.inp" ## copy($file, File::Spec->catfile($project_feff_dir, 'feff.inp')); ## instantiate and list a new feff object $paths{$id} = Ifeffit::Path -> new(id => $id, lab => 'FEFF'.$n_feff, type => 'feff', path => $feff_path, data => $data, family => \%paths); $paths{$id}->make(mode=>2) if (-e $paths{$id}->get('feff.inp')); my @autoparams; $#autoparams = 6; (@autoparams = autoparams_define($id, $n_feff, 0, 0)) if $config{autoparams}{do_autoparams}; $paths{$id} -> make(autoparams=>[@autoparams]); $list -> add($id, -text=>'FEFF'.$n_feff, -style=>$list_styles{noplot}); $list -> setmode($id, 'close'); $list -> setmode($data, 'close') if ($list->getmode($data) eq 'none'); my $intrp_ok = &do_intrp($id); $paths{$id} -> make(mode=>$paths{$id}->get('mode')+4) if $intrp_ok; ++$n_feff; }; my $descr = $paths{$id}->descriptor(); Echo("Adding $descr ..."); #my $kid = $list -> addchild($id); #, -after=>$current); my $kid = fetch_nnnn($id, $feff_path, $name); $list -> entryconfigure($kid, -style => $list_styles{$paths{$kid}->pathstate("enabled")}, -text => $paths{$kid}->get('lab')); display_page($kid) unless $noanchor; Echo("Adding $descr ... done!"); return $kid; }; sub rename_path { Error("This isn't a path."), return unless ($paths{$current}->type eq 'path'); my $this = $paths{$current}->get('lab'); my $newname = $this; my $label = "New name for path \"".$paths{$paths{$current}->get('parent')}->get('lab').": $this\": "; my $dialog = get_string($dmode, $label, \$newname, \@rename_buffer); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Not renaming ". $this), return if ($this eq $newname); $newname =~ s{[\"\']}{}g; push @rename_buffer, $newname; project_state(0); $paths{$current} -> make(lab=>$newname); $list -> itemConfigure($current, 0, -text=>$newname); $widgets{path_label} -> configure(-text=>" ".$paths{$current}->descriptor()); }; sub clone_this_path { my $old = $paths{$current}->get('lab'); my $parent = $paths{$current}->get('parent'); my $this = $list -> addchild($parent, -after=>$current); $paths{$this} = Ifeffit::Path -> new(id => $this, type => 'path', family => \%paths, plotpath => 0); foreach my $k (keys %{$paths{$current}}) { next if ($k =~ /(id|type|group|file)/); $paths{$this}->make($k=>$paths{$current}->get($k)); }; my $lab = $paths{$this}->pathlabel($old); #$paths{$this}->make(lab=>$lab); ## halve the degeneracy of the current and the clone $paths{$this}->make(deg=>$paths{$current}->get('deg')/2); $paths{$current}->make(deg=>$paths{$this}->get('deg')); $list -> entryconfigure($this, -style => $list_styles{$paths{$this}->pathstate("enabled")}, -text => $lab); $paths{$this} -> pathgroup(\%paths); display_page($this); Echo("Cloned $old and called it \"$lab\""); }; sub toggle_include { $paths{$current}->make(include=> not $paths{$current}->get('include')); project_state(0); my $this = $paths{$current}->data; return unless $paths{$this}->{include}; my $style = $list_styles{$paths{$current}->pathstate}; $list -> entryconfigure($current, -style => $style); $paths{$current}->get('include') ? Echo("Include " . $paths{$current}->descriptor() . " in the fit.") : Echo("Exclude " . $paths{$current}->descriptor() . " from the fit."); }; sub toggle_plotpath { $paths{$current}->make(plotpath=> not $paths{$current}->get('plotpath')); project_state(0); }; sub set_plotpath { my ($which, $val) = @_; $paths{$which}->make(plotpath=>$val); project_state(0); }; sub set_path_index { my $which = $_[0]; foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq "path"); $paths{$k}->make(setpath => 0); }; $paths{$which}->make(setpath => 1); Echo($paths{$which}->descriptor() . " marked as Ifeffit's current path"); }; ## return the one marked as the default or the first included path if ## the default is not included sub which_set_path { foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq "path"); return $k if (($paths{$k}->get('setpath')) and $paths{$k}->get('include')); }; foreach my $k (sort (keys %paths)) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq "path"); return $k if $paths{$k}->get('include'); }; }; ###=================================================================== ### math expression utilities ###=================================================================== sub add_mathexp { my $which = $_[0]; my $red = $config{colors}{check}; my $calcs = 'this'; my $ren = $top -> Toplevel(-title=>'Artemis: read math expression', -class=>'horae'); $ren -> protocol(WM_DELETE_WINDOW => sub{$ren->destroy;}); #$ren -> iconbitmap('@'.$iconbitmap); $ren -> iconimage($iconimage); $ren -> Label(-text=>"Math expression for $which", -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); my $entry = $ren -> Entry(-justify=>'left',-width=>50) -> pack(-side=>'top', -expand=>1, -fill=>'x', -padx=>10); $entry -> insert('end', $widgets{'path_me_'.$which}->get) if ($paths{$current}->type eq 'path'); $entry -> selectionRange(qw(0 end)); $entry -> bind("<KeyPress-Return>", sub{&add_to_paths($which, $entry->get(), $calcs); $ren->destroy;}); # buttons at the bottom my @props = (-selectcolor=>$red, -foreground=>$config{colors}{activehighlightcolor}); my $fr = $ren -> Frame(-relief=>'flat') -> pack(-side=>'bottom', -expand=>1, -fill=>'x'); $fr -> Button(-text=>'Document: edit math expression', @button2_list, -command=>sub{pod_display("artemis_editme.pod")}) -> pack(-side=>'right', -expand=>1, -fill=>'x'); $fr = $ren -> Frame(-relief=>'flat') -> pack(-side=>'bottom', -expand=>1, -fill=>'x'); $fr -> Button(-text=>'OK', @button2_list, -command=>sub{&add_to_paths($which, $entry->get(), $calcs); $ren->destroy;}) -> pack(-side=>'left', -expand=>1, -fill=>'x'); $fr -> Button(-text=>'Cancel', @button2_list, -command=>sub{$ren->destroy;}) -> pack(-side=>'right', -expand=>1, -fill=>'x'); ## this radio above the buttons $fr = $ren -> Frame(-relief=>'flat') -> pack(-side=>'bottom', -expand=>1, -fill=>'x'); my $data = $fr -> Radiobutton(-text=>'Add to EACH feff in THIS data set', @props, -activeforeground=>$config{colors}{activehighlightcolor}, -value=>'data', -variable=>\$calcs) -> pack(-side=>'left'); my $sel = $fr -> Radiobutton(-text=>'Add to all selected paths', @props, -activeforeground=>$config{colors}{activehighlightcolor}, -value=>'sel', -variable=>\$calcs) -> pack(-side=>'right'); ## and these radios underneath entry box $fr = $ren -> Frame(-relief=>'flat') -> pack(-side=>'bottom', -expand=>1, -fill=>'x'); my $this = $fr -> Radiobutton(-text=>'Add to THIS feff calculation only', @props, -activeforeground=>$config{colors}{activehighlightcolor}, -value=>'this', -variable=>\$calcs) -> pack(-side=>'left'); my $each = $fr -> Radiobutton(-text=>'Add to EACH feff calculation', @props, -activeforeground=>$config{colors}{activehighlightcolor}, -value=>'each', -variable=>\$calcs) -> pack(-side=>'right'); ## disable the radiobuttons as appropriate my $d = $paths{$current}->data; my $f = $paths{$current}->get('parent'); my @all = &all_data; ($#all) or ($data -> configure(-state=>'disabled')); @all = &all_feff; ($#all) or ($each -> configure(-state=>'disabled')); @all = grep /^$d\.feff\d+$/, (keys %paths); ($#all) or ($data -> configure(-state=>'disabled')); $entry -> focus; my $str = sprintf("+%d+%d", 0.35*$top->screenwidth(), 0.4*$top->screenheight()); $ren -> geometry($str); $ren -> raise; $ren -> grab; }; ## this data each sel sub add_to_paths { my ($which, $mathexp, $calcs) = @_; my ($dt, $f, $curr) = split(/\./,$current); my $data = $paths{$current}->data; my $feff = $paths{$current}->feff; #get('parent'); my $message = ""; if ($mathexp eq '^^clear^^') { $mathexp = ""; $message = "Cleared \`$which\' for all paths."; }; foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq "path"); my %tokens = (i => $paths{$p}->get('feff_index'), I => sprintf("%4.4d", $paths{$p}->get('feff_index')), r => $paths{$p}->get('reff'), d => $paths{$p}->get('deg'), D => "debye(temp, thetad)", E => "eins(temp, thetae)", ); (my $mesub = $mathexp) =~ s/\%([iIrdDE])/$tokens{$1}/g; SWITCH: { ($calcs eq 'this') and do { # this feff calculation last SWITCH unless ($paths{$p}->get('parent') eq $feff); # this or each? $paths{$p} -> make($which, $mesub); $message = "Set \`$which\' to \`$mathexp\' in all paths in this feff calculation."; last SWITCH; }; ($calcs eq 'data') and do { # all feff calcs with this data set last SWITCH unless ($paths{$p}->data eq $data); $paths{$p} -> make($which, $mesub); $message = "Set \`$which\' to \`$mathexp\' in all paths for this data set."; last SWITCH; }; ($calcs eq 'each') and do { # all feff calcs used $paths{$p} -> make($which, $mesub); $message = "Set \`$which\' to \`$mathexp\' in all paths in each feff calculation."; last SWITCH; }; ($calcs eq 'sel') and do { # selected paths last SWITCH unless grep {$p eq $_} $list->info('selection'); $paths{$p} -> make($which, $mesub); $message = "Set \`$which\' to \`$mathexp\' in the selected paths."; last SWITCH; }; }; }; display_properties; project_state(0); Echo($message); }; ## copy all path parameters from current to others sub copy_pps { my $how = $_[0]; my $data = $paths{$current}->data; my $feff = $paths{$current}->feff; foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq "path"); next if (($how eq 'this') and ($paths{$p}->feff ne $feff)); next if (($how eq 'data') and ($paths{$p}->data ne $data)); next if (($how eq 'sel') and not (grep {$p eq $_} $list->info('selection'))); foreach (qw(label S02 E0 delR sigma^2 Ei 3rd 4th dphase k_array phase_array amp_array)) { my $exp = $widgets{'path_me_'.$_}->get(); $paths{$p} -> make($_, $exp); }; }; my $which = "paths in this Feff calculation"; ($which = "paths for this data set") if ($how eq 'data'); ($which = "all paths") if ($how eq 'each'); ($which = "selected paths") if ($how eq 'sel'); Echo("Set all parameters for $which to the values of the current path"); }; sub grab_from_path { my ($p, $which) = @_; my $from = $list->info($which, $current); ## exception handling Echo("This is the last path"), return if (not $from and ($which eq 'next')); Echo("This is the last path in this feff calculation"), return if (($from =~ /^feff\d+$/) and ($which eq 'next')); Echo("This is the first path in this feff calculation"), return if (($from =~ /^feff\d+$/) and ($which eq 'previous')); ## insert the value my $value = $paths{$from} -> get(lc($p)); ($which eq 'prev') and ($which = 'previous'); Echo("The $which value of $p is blank"), return unless (defined $value); Echo("The $which value of $p is blank"), return if ($value =~ /^\s*$/); $paths{$current} -> make($p => $value); $widgets{'path_me_'.$p} -> delete(0, 'end'); $widgets{'path_me_'.$p} -> insert('end', $value); $widgets{'path_me_'.$p} -> icursor('end'); $widgets{'path_me_'.$p} -> focus(); project_state(0); my $pp = uc $p; Echo("Grabbed \`$value\' for $pp from the $which path"); }; sub select_paths { my ($how, $crit, $nodisplay) = @_; my ($data, $feff, $curr) = split(/\./,$current); $feff = ($current =~ /(feff\d+)/) ? $1 : ""; my $parent; my $this = $current; ## get the list of paths that follow the current one in the list, ## but which are still of the same feff calculation. this is done ## for the sake of "exclude after current". This way cloned ## paths, which have a higher X as in dataN.feffM.X are considered ## in their place in the list my @following = (); if ($paths{$current}->type eq 'path') { my $pth = $current; while ($list->infoNext($pth)) { $pth = $list->infoNext($pth); push(@following, $pth) if (($paths{$pth}->type eq 'path') and ($paths{$pth}->get('parent') eq $paths{$current}->get('parent'))); }; }; $parent = $paths{$current}->feff; return unless $parent; my $message; if (($how eq 'nlegs') and (not $crit)) { $crit = &get_nlegs; Echo("Canceling path selection"), return if ($crit eq 'Cancel'); Echo("Selecting all paths of $crit legs and fewer"); } elsif (($how eq 'r') and (not $crit)) { $crit = &get_r; Echo("Canceling path selection"), return if ($crit eq 'Cancel'); Echo("Selecting all paths of distance $crit and shorter"); } elsif (($how eq 'amp') and (not $crit)) { $crit = &get_zcwif; Echo("Canceling path selection"), return if ($crit eq 'Cancel'); Echo("Selecting all paths of amplitude $crit and higher"); }; ## check the data this path is associated with to see if it is ## included in the fit if ($how eq 'toggle') { my $data = $paths{$crit}->data; $paths{$crit}->make(include => not $paths{$crit}->get('include')); if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$crit}->get('id'), -style=>$list_styles{$paths{$crit}->pathstate}); }; my $onoff = ($paths{$crit}->get('include')) ? 'on' : 'off'; $message = "Toggled $onoff \"" . $paths{$crit}->descriptor() . "\" for fitting."; } elsif ($how eq 'on') { my $data = $paths{$crit}->data; $paths{$crit}->make(include => 1); if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$crit}->get('id'), -style=>$list_styles{$paths{$crit}->pathstate("enabled")}); }; $message = "Toggled on \"" . $paths{$crit}->descriptor() . "\" for fitting."; } elsif ($how eq 'off') { my $data = $paths{$crit}->data; $paths{$crit}->make(include => 0); if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$crit}->get('id'), -style=>$list_styles{$paths{$crit}->pathstate("disabled")}); }; $message = "Toggled off \"" . $paths{$crit}->descriptor() . "\" for fitting."; } else { foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); SWITCH: { ($how =~ /^all/) and do { last SWITCH if (($how =~ /this/) and ($p !~ /$parent/)); $paths{$p} -> make(include=>1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style => $list_styles{$paths{$p}->pathstate("enabled")}); }; $message = "Included all paths for fitting."; last SWITCH; }; ($how =~ /^none/) and do { last SWITCH if (($how =~ /this/) and ($p !~ /$parent/)); $paths{$p} -> make(include=>0); $list -> entryconfigure($paths{$p}->get('id'), -style => $list_styles{$paths{$p}->pathstate("disabled")}); $message = "Excluded all paths from fitting."; last SWITCH; }; ($how =~ /^invert/) and do { last SWITCH if (($how =~ /this/) and ($p !~ /$parent/)); $paths{$p} -> make(include=>($paths{$p}->get('include')) ? 0 : 1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate}); }; $message = "Inverted the included paths."; last SWITCH; }; ($how eq 'current') and do { last SWITCH if ($paths{$p}->get('parent') ne $parent); $paths{$p} -> make(include=>(grep /^$p$/, @following) ? 0 : 1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate}); }; $message = "Excluded all paths after \"" . $paths{$current}->descriptor() . "\" from fitting."; last SWITCH; }; ($how eq 'nlegs') and do { last SWITCH if ($paths{$p}->get('parent') ne $parent); $paths{$p} -> make(include=>($paths{$p}->get('nleg') > $crit) ? 0 : 1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate}); }; $message = "Excluded all paths with more than $crit legs from fitting."; last SWITCH; }; ($how eq 'r') and do { last SWITCH if ($paths{$p}->get('parent') ne $parent); $paths{$p} -> make(include=>($paths{$p}->get('reff')>$crit) ? 0 : 1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate}); }; $message = "Excluded all paths longer than $crit from fitting."; last SWITCH; }; ($how eq 'amp') and do { last SWITCH if ($paths{$p}->get('parent') ne $parent); $paths{$p} -> make(include=>($paths{$p}->get('zcwif')<$crit) ? 0 : 1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate}); }; $message = "Excluded all paths with amplitude smaller than $crit from fitting."; last SWITCH; }; ($how eq 'selon') and do { my $selected = grep {$p eq $_} $list->info('selection'); last SWITCH unless ($selected); $paths{$p} -> make(include=>1); my $data = $paths{$p}->data; if ($paths{$data}->get('include')) { $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate("enabled")}); }; $message = "Included selected paths for fitting."; last SWITCH; }; ($how eq 'seloff') and do { my $selected = grep {$p eq $_} $list->info('selection'); last SWITCH unless ($selected); $paths{$p} -> make(include=>0); $list -> entryconfigure($paths{$p}->get('id'), -style=>$list_styles{$paths{$p}->pathstate("disabled")}); $message = "Excluded selected paths from fitting."; last SWITCH; }; }; # end of SWITCH }; # end of loop over paths }; # end of if/else display_properties unless $nodisplay; project_state(0); Echo($message); }; sub plot_path { my $these = $_[0]; my $space = $_[1]; my $data = $paths{$these->[0]}->data; $list->selectionClear; $list->selectionSet($data); foreach my $p (@$these) { $list->selectionSet($p); }; &plot($space, 0); }; sub set_degeneracy { my $how = $_[0]; my $this = ($paths{$current}->type eq 'feff') ? $current : $paths{$current}->get('parent'); SWITCH: { ($how eq '1') and do { foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->get('parent') eq $this); $paths{$p} -> make(deg=>1); }; Echo('All degeneracies were set to 1 for "' . $paths{$this}->descriptor . '"'); last SWITCH; }; ($how eq 'feff') and do { my $pathto = $paths{$this}->get('path'); Echo("You need to reset the path to FEFF"), return unless (-d $pathto); $top -> Busy; foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); next unless ($paths{$p}->get('parent') eq $this); my $file = File::Spec->catfile($pathto, $paths{$p}->get('feff')); next unless (-e $file); my $degen; open F, $file or die "could not open feffNNNN.dat file $file for reading\n"; while (<F>) { next unless (/nleg, deg, reff/); $degen = (split(" ", $_))[1]; last; }; close F; $paths{$p} -> make(deg=>int($degen)); }; $top -> Unbusy; Echo('All degeneracies were reset to their values from FEFF'); last SWITCH; }; }; display_properties; project_state(0); }; sub sigsqr_model { my $name = ($_[0] eq 'eins') ? "Einstein" : "Debye"; my $which = ($_[0] eq 'eins') ? "bond" : "material"; ## use the autoparameter suffix for this feff calc my $parent = $paths{$current}->get('parent'); my $suffix = ""; ($suffix = $1) if ($paths{$parent}->{autoparams}->[0] =~ /(_.+)/); my $theta = ($_[0] eq 'eins') ? "thetae" : "thetad"; my $value = $_[0] . "(temp$suffix, $theta$suffix)"; ## define the guess and set parameters if needed my $found = 0; map { ++$found if (lc($_->name) eq "temp$suffix") } (@gds); unless ($found) { push @gds, Ifeffit::Parameter->new(type=>"set", name=>"temp$suffix", mathexp=>"300", bestfit=>"300", modified=>1, note=>"The temperature of the measurement", autonote=>0, ); my $row = $#gds+1; $widgets{gds2list} -> add($row); $widgets{gds2list} -> itemCreate($row, 0, -text=>$row, -style=>$gds_styles{set}); $widgets{gds2list} -> itemCreate($row, 1, -text=>"s:", -style=>$gds_styles{set}); $widgets{gds2list} -> itemCreate($row, 2, -text=>"temp$suffix", -style=>$gds_styles{set}); $widgets{gds2list} -> itemCreate($row, 3, -text=>"300", -style=>$gds_styles{set}); }; $found = 0; map { ++$found if (lc($_->name) eq "$theta$suffix") } (@gds); unless ($found) { push @gds, Ifeffit::Parameter->new(type=>"guess", name=>"$theta$suffix", mathexp=>"350", bestfit=>"350", modified=>1, note=>"The $name temperature of the $which", autonote=>0, ); my $row = $#gds+1; $widgets{gds2list} -> add($row); $widgets{gds2list} -> itemCreate($row, 0, -text=>$row, -style=>$gds_styles{guess}); $widgets{gds2list} -> itemCreate($row, 1, -text=>"g:", -style=>$gds_styles{guess}); $widgets{gds2list} -> itemCreate($row, 2, -text=>"$theta$suffix", -style=>$gds_styles{guess}); $widgets{gds2list} -> itemCreate($row, 3, -text=>"350", -style=>$gds_styles{guess}); }; ## define the path parameter $paths{$current} -> make('sigma^2' => $value); $widgets{'path_me_sigma^2'} -> delete(0, 'end'); $widgets{'path_me_sigma^2'} -> insert('end', $value); Echo("Using the $name model for this path."); }; ###=================================================================== ### deletion of project parts ###=================================================================== sub delete_path { #Echo("Want to delete paths -- $_[0]."); my ($how, $crit) = @_; my $redisplay = 1; my ($data, $feff, $curr) = split(/\./,$current); $feff = ($current =~ /feff(\d+)/) ? $1 : ""; my $message = "No paths were deleted!"; if ($how eq 'nlegs') { $crit = &get_nlegs; return if ($crit eq 'Cancel'); } elsif ($how eq 'r') { $crit = &get_r; return if ($crit eq 'Cancel'); } elsif ($how eq 'amp') { $crit = &get_zcwif; return if ($crit eq 'Cancel'); }; ## get the list of paths that follow the current one in the list, ## but which are still of the same feff calculation. this is done ## for the sake of "discard after current". This way cloned ## paths, which have a higher X as in dataN.feffM.X are considered ## in their place in the list my @following = (); if ($paths{$current}->type eq 'path') { my $pth = $current; while ($list->info("next",$pth)) { $pth = $list->info("next",$pth); push(@following, $pth) if (($paths{$pth}->type eq 'path') and ($paths{$pth}->get('parent') eq $paths{$current}->get('parent'))); }; }; my $new = ($paths{$current}->type eq 'feff') ? $current : $paths{$current}->get('parent'); #($how eq 'nlegs') and ($new = $paths{$current}->feff.".0"); ($how eq 'current') and ($new = $current); # not strictly correct my @delete_them; foreach my $p (keys %paths) { next unless (ref($paths{$p}) =~ /Ifeffit/); next unless ($paths{$p}->type eq 'path'); SWITCH: { ($how eq 'all') and do { push @delete_them, $p; $message = "Discarded all paths"; last SWITCH; }; ($how eq 'this') and do { next unless ($p eq $current); $new = $list->info('next', $p); $new ||= $list->info('prev', $p); push @delete_them, $p; $message = "Discarded path \"" . $paths{$current}->descriptor() . "\""; last SWITCH; }; ($how eq 'r') and do { if ($paths{$p}->get('reff') < $crit) { $new = $p; } else { push @delete_them, $p; }; $message = "Discarded all paths with more than $crit legs"; last SWITCH; }; ($how eq 'amp') and do { if ($paths{$p}->get('zcwif') > $crit) { $new = $p; } else { push @delete_them, $p; }; $message = "Discarded all paths with amplitude less than $crit"; last SWITCH; }; ($how eq 'nlegs') and do { next unless ($paths{$p}->get('nleg') > $crit); push @delete_them, $p; $message = "Discarded all paths longer than $crit"; last SWITCH; }; ($how eq 'current') and do { ## my $this = (split(/\./,$p))[2]; ## next if ($this<=$curr); push @delete_them, $p if (grep /^$p$/, @following); $message = "Discarded all paths after \"" . $paths{$current}->descriptor() . "\""; last SWITCH; }; ($how eq 'sel') and do { my $selected = grep {$p eq $_} $list->info('selection'); next unless $selected; push @delete_them, $p; $message = "Discarded all selected paths."; last SWITCH; }; (exists $paths{$how}) and do { $redisplay = 0; next unless ($p eq $how); push @delete_them, $p; $message = "Discarded path \"" . $paths{$current}->descriptor() . "\""; last SWITCH; }; }; }; ## clean up evidence of deleted paths foreach my $p (@delete_them) { $list->delete('entry',$p); ##($paths{$p}->get('group')) and $paths{$p}->dispose("erase \@group ".$paths{$p}->get('group'), $dmode) if $paths{$p}->get('group'); $paths{$p}->drop; # release it's index delete $paths{$p}; project_state(0); }; if ($redisplay) { $current = $new; $list->focus(); display_page($new); }; Echo($message); return; }; sub show_path { if ($paths{$current}->type eq "path") { my $error = ""; $error .= &verify_parens; if ($error) { post_message($error, "Error Messages"); Error("cannot show path due to errors in parameters and math expressions"); return; }; ##&read_gds2(1); my $command = ""; if ($parameters_changed) { map { $command .= $_ -> write_gsd } (@gds); $parameters_changed = 0; }; #my $n = $1 + 1; my $ii = $paths{$current}->index; my $pathto = $paths{$current}->get('path'); $command .= $paths{$current} -> write_path($ii, $pathto, $config{paths}{extpp}, $stash_dir); $paths{$current} -> dispose($command, $dmode); &show_things('path '.$ii); $paths{$current} ->dispose("get_path($ii, t___emp)", 1); my $r = sprintf ("%.6f", Ifeffit::get_scalar("t___emp_reff") + Ifeffit::get_scalar("t___emp_delr")); $paths{$current} -> dispose("### ifeffit group for path $ii = ".$paths{$current}->get('group'), $dmode) if ($paths{$current}->get('group')); foreach (qw(s02 e0 ei delr sigma2 third fourth degen reff)) { $paths{$current} ->dispose("erase t___emp_$_", 1); }; Echo("Showing path \"" . $paths{$current}->descriptor() . "\""); } }; sub display_path_header { my $this = $_[0]; $notes{messages} -> delete(qw(1.0 end)); $notes{messages} -> insert('end', $paths{$this}->descriptor(), "bold"); $notes{messages} -> insert('end', "\n\n"); foreach my $l (split(/\n/, $paths{$this}->get('header'))) { if ($l =~ / 0 /) { #print "abs\n"; $notes{messages} -> insert('end', $l, 'absorber'); } elsif ($l =~ /beta/) { #print "angle\n"; $notes{messages} -> insert('end', $l, 'angles'); } else { #print "nothing\n"; $notes{messages} -> insert('end', $l); }; $notes{messages} -> insert('end', "\n"); }; $top -> update; raise_palette('messages'); Echo("Showing header for \"" . $paths{$this}->descriptor() . "\""); }; sub verify_number_of_paths { my $message = ""; my $total = 0; my %seen; foreach my $d (&all_data) { my $n = 0; foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq "path"); # not a path next unless ($paths{$k}->data eq $d); # not from this data set next unless $paths{$k}->get('include'); # not included in the fit ++$n; ++$total; }; if ($n > $limits{paths_per_set}) { $message .= "You have exceeded the per-path limit of $limits{paths_per_set} paths in data set\n"; $message .= "\t" . $paths{$d}->descriptor(); }; }; if ($total > $limits{total_paths}) { $message .= "You have used $total paths, exceeding Ifeffit's total-fit limit of $limits{total_paths} paths.\n"; }; }; ## this returns the list of paths in the order that they are ## displayed. sub path_list { my $this = 'gsd'; my @foo = ($this); while ($list->infoNext($this)) { $this = $list->infoNext($this); push @foo, $this; }; return @foo; }; ## this returns a list of the first 5 paths in each feff calculation ## for a data set sub pcpath_list { my $data = $_[0]; my $this = 'gsd'; my $count = 0; my @foo = ($this); while ($list->infoNext($this)) { $this = $list->infoNext($this); next unless (ref($paths{$this}) =~ /Ifeffit/); ($count = 0) if ($paths{$this}->type eq 'feff'); next unless ($paths{$this}->type eq 'path'); next unless ($paths{$this}->data eq $data); ++$count; next if ($count > 5); push @foo, $this; }; return @foo; }; sub path_used { my ($path, $file) = @_; foreach my $p (keys %paths) { next unless ($paths{$p}->type eq 'path'); my $thispath = File::Spec->catfile($project_folder, $paths{$p}->get('parent')); next unless same_directory($thispath, $path); next unless ($file eq $paths{$p}->get('feff')); return 1; }; return 0; }; ## END OF THE SECTION ON THE PATH PAGE ���������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/CHANGES��������������������������������������������������������������0000644�0001750�0001750�00000043037�11411216267�016520� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������ +--------------------------------------------------------------+ | Change log for the development branch & 0.8 of Artemis | | http://cars9.uchicago.edu/~ravel/software/exafs | +--------------------------------------------------------------+ | Bruce Ravel | | bravel@anl.gov | +--------------------------------------------------------------+ Begin development branch starting with 0.7.008 of Artemis. Dev branch eventually became 0.8. June 2010 0.8.015 * fixed two bugs involving >9 data sets, (1) sorting contents of list -- 10 comes after 9, not after 1; (2) C-w failed to get rid of data10 (also data20, etc) Feb 2010 0.8.014 * Fixed a CIF processing bug in the case of a missing space group symbol August 4 - August ?? 0.8.011 * change mouse icon for mouse over of hot spots * add a couple of items to the log file header as suggested by Dave Barton. * change default plotting kweight and use current plotting kweight in Athena dialog * fixed problems interpretting monoclinic space group symbols when given as alternate settings or space group number * fixed bugs under windows: - cleaning up abandoned projects - getSaveFile with only one argument - context menu in intrp header Jan. 8 2007 - July 23 2007 0.8.010 * fixed a bug importing data from athena project files which uses a background removale standard. (nested use of bkg standard is not tested but should work) * if nothing plottable is selected, plot the first data and its fit when clicking a plot button * fixed the very buggy export path params cascade in the Paths menu * file type in preferences, used for feff_executable, pops up a file selection dialog * fixed a problem with eol characters in log files and in the display of various file types * vast speedup in writing log file due to handling correlations in a smarter manner * import feffit.inp files * convert comma to underscore when writing a file from an athena record during athena import * added some useful language to font preference descriptions * check for site coordinates close to 1/3 and 2/3 and display warnings * explicitly set font for every Dialog Dec. 28 2006 0.8.009 * use chooseDirectory and disable anything that needs it in the presence of perl/Tk < 804. Nov. 28 2006 0.8.008 * removed * as end of line comment character in gds2_import_text * remove quotes from labels May 22 2006, 0.8.007 * import Athena's new compressed projects * better autoname for bkgsub data * write label first in ifeffit script, use path list label if label path param not specified * option to show x-zero axis in logviewer plots * when chi(k) data is imported that needs to be placed on the correct grid, save the project data on the grid. March 28 2006, 0.8.006 * check that rmin > Rbkg for data imported from an Athena project, also set rmin to rbkg when importing from Athena project if bkg_rbkg>bft_rmin * check that edge/absorber make sense together when running atoms * implemented a pref for how the mru list is displayed * persistent variable for remembering working directory between sessions with a pref for turning it on and off * Made the Attention and Running varients of Echo * made a standard wrapper around Attention to run every time a Dialog is posted * fixed a bug writing a parameter report for an after param. February 6 2006, 0.8.005 * athena import did not respect clamp1 * fix_chik macro failed in situation where grid was correct but data did not start at 0 * fixed 2 bugs in intrp method that made it deal incorrectly with RMULTIPLIER * when importing from an athena project file, there is now an option to set parameters as specified in the athena project file, using artemis' defaults, or (if replacing data) keeping the current values * feff warning about atoms being close together might be a red herring if hydrogen is in the feff.inp file. make this warning one that does not stop the feff import process. * fixed seprator annotations on GDS page (but not retroactively) * fixed a bug in deleting a data set from the DPL January 2 2006 0.8.004 * disallow spaces in site tags on atoms page * fixed problems with multi-component CIF files * save a .inp file when the .cif is imported * fixed a display problem when a project with atoms.inp and no feff.inp is saved then imported * preferences for charsize and charfont * fixed a bad eof bug in dealing with the contents of the fit directory inside a project. this bug made it impossible to move a project from windows to unix! * fixed a bug renaming fits for MDS fits -- new name didn't make it to all corresponding objects under all data sets * fixed a bug in writing log files in the situation where a data label contained meta characters * work around a weird bug importing athena project data where the spline sometimes is not done correctly the first time. check &status -- if it is 2 or more, redo the spline. silly! * avoid a name collision in global parameter name search and replace October 14 2005 0.8.003 * implemented weighting of bkg spline by window in bkg subtraction. also made a pref to turn this one and off. * warn against using variable names that are program variable names in ifeffit * function for globally search and replace of a parameter name * reorganized GDS context menu * handle param guessed as a math expression correctly when parsing in ArtemisLog * show nvar and nidp in the Statistical parameters report in log viewer * write after-fit warnings to fit directory and provide a function in Fit menu for redisplaying that file * don't try to update fit comment string with current fit index -- it tended to damage comments with numbers that had nothing to do with the fit count * save GDS parameter when the big green button is hit while a parameter is being edited but has not yet been explicitly saved * fixed a problem with uninit values in the logviewer report having to do with params guesse as math expressions. now the report just prints out the math exp. September 15 2005 0.8.002 * added project location and information content to Properties * Properties expands to length of longets string. Also put the props on a Scrolled Pane. * fixed a bug involving separators and the BrowseEntry on the log viewer page * introduced generic_name global so that save_from_palette can use the default name from an atp as the initial file name * for column view of log file, only write out ei/3rd/4th/dphase table if at least one path uses one of those parameters * fixed a bug where successive summations could concatinate paths rather than actually use the included ones. * fixed a problem where a single data set might have its "plot after fit" button unchecked and disabled, resulting in no automatic plot after the fit. * nidp message no longer overwrites the fit warning message in the echo area after a fit * ability to show and change fit comment. Put show/change into cascade menus for FOM and Comment * made an operational view of the log file for a quick view of fit and FT parameters * reporting the number of background spline parameters used in the data section of the log file * fixed the long-standing missing ipot problem in atoms by adding fix_ipots to ATP.pm * fixed an obscure bug in the log viewer where toggling between prefer R-factor and chinu would spew errors if something unplottable was in the palette September 3 2005 0.8.001 * recall palette size at start up * always raise palette after fit or when encounter an error * fit-time error dialog pups up under cursor * use warning colors in echo area when feffing and fitting * added a warning to ParseFeff for exceeding the heap limit in the pathfinder * export all path parameters in paths menu * fixed a situation where the journal might be lost if restoring an old fitting model * added ^^ to the verify_operators regex (see DR010, item 4) * better formatting in GDS show parameters * added a resraint builder for guess and def parameters, get there from the right click context menu * made GDS text imported ignore end of line comments when parsing for math expression * show file and path geometry from unimported intrp context menu * double click on log viewer list respects value of $config{log}{style} * fixed intrp for situation where absorber is not at 000 * make sure that feff.inp is saved before saving a project * finally figured out how to automatically zoom in on the pod text! * fixed a bug discarding fits in an MDS fit in situation where some fits were not using all the data sets * refactored displaying of things in the main and gds HLists July 16 2005 0.8.000 * begin adding background tweaking page (commented out for 0.8.000 release) * Added a ParseFeff entry for the situation of atoms too far apart for overlapping to work. * reff check only done for a fit, not for a summation, properly sort list of paths in warning * change default kmax to -2 in artemis.config * fixed a problem of not recognizing when ifeffit cannot interpret a file as data. * toggle modified when clicking the fit kweight checkbuttons * remember screen location between sessions * explicitly set line style to lines in athena_plot * clear out indic and traces tabs when closing project * put focus on math expression and cursor at end of text when grabbing a mathexp from previous/next path * tokenized labels for paths in the DPL. Tokens for index, padded index, amplitude, reff, nlegs, geometry, degeneracy * showgrid preference for turning grid on and off * show parameters in GDS menu * added togles to the Fit menu for reusing fit entries and for fdisplaying fit info dialog * made a history buffer for renaming DPL entries * fixed a bug setting the current fit when restoring an old fit model * make sure that one cannot reuse previous fit after discarding all fits * made loading STAR::Parser conditional on its installation for Debian licensing reasons April 27 2005 DR 010 * new plotting features, indicators, stacking, inverting + saving these new options in the project file * several changes to the plotting options panel to accommodate the new features * fixed a bug responding to general->autosave_policy config param * check math expressions for repeated binary operator symbols, including: ++ -- // and *** * fixed the macro for moving input chi(k) from a non-uniform grid onto the canonical k grid * make sure that the project file can be written before trying to write it * fixed an infinate loop bug in th gds2_copy * added a check of Reffs v. Rmax, flag a warning if any are far outside of the fitting range * put quick first shell parameters in header of generated feff.inp file. January ? 2005 DR 008 * sum of selected paths regardless of whether it is included * move summation cascade from Data menu to its own menu * colors indicating SS and collinear in the DPL * text indicating path geometry in DPL labels * removed count tag from head of fit branch * take care with Fit/Sum label at head of fit branch after removing fits or when loading a saved project -- this is done with $fit{recent} and a small file in the project * fixed a bug between SGB and Tk804 * some geometry changes to the frame (fat is a bit skinnier, start the program expanded in x so that DPL is a bit wider) * disable/enable entries in the fit menu sensibly * added show geometry to the intrp right click menu * Added a message to ParseFeff for exceeding the limit of the number of atoms in feff.inp * fixed a problem parsing numbers from set and def lines in ArtemisLog * use background2 color for buttons that return from special views like prefs and athena * quick first shell theory functionality January 3 2005 DR 007 * use &max_output_cols for saving selected files * make legend location parameters customizable, parameters are in the plot section * fix lists generated by methods in ArtemisLog so that they are in the same order as in the raw log file. also fixed a problem where sets that were set to integers were not being recognized by the ArtemisLog parser * fixed GDS copy * handle the strange sitation of a project with no data included in the fit by including then toggling data0 * fixed a problem doing intrp with the central atom not at (000) * fixed problems in intrp-ing keywords above ATOMS when those keywords do not have leading spaces on their lines * if a project is from a version of Artemis which writes a fit directory but does not support fit histories, delete the fit folder as the project is imported. * fixed a problem reusing a prior fit -- needed to toggle imported, imported_bkg, and imported_res flags for the fit so that the new fit would get imported into the ifeffit group once the fit was done. this was a very serious problem when reusing right after importing a project. in that case, the fit would not get plotted at all! * added radio buttons for chhosing between r-factor and chinu in the log viewer, these are disabled unless a report on stat params is made. November 5 2004 DR 006 * restore a previous fit (via the Fit menu or the log viewer page) * proper control over resizing of main window, can't get smaller, can't get taller, if it gets wider the DPL expands to fill the extra space * get method returns empty string for unused path params * fixed reset variables in GDS menu * save count_full in the project as a true running tally of how many times the fit button has been pressed * fixed a bug in the intrp method for feff.inp files that are not ordered by distance * in delete_feff, compactify when discarding the feff calc, rmpath when discarding entire project * sort set variables by use to avoid ambiguous definition in ifeffit * fixed a bug importing no paths from an existing, imported feff calc * fixed a bug adding paths from the intrp page or from the menus * added a button to the plot page for plotting a path along with the data and fit after the fit finishes * added an entry to the intrp context menu for setting paths to plot after fit October 7 2004 DR 005 * the storage of FT and fit params with a fit was not dealing well with the projects. made a dataN.FT file in the fit folder and use dataN params as a default when reading in old project files. September 7 2004 DR 004 * import of Athena project files and the dialog for doing it * import done in a Safe compartment * fixed a bug in ATP.pm in code for finding atp files * C-a selects all in the palettes. * Fixed a typo in a message during the dicarding of Feff calcs * New kind of GDS parameter -- after is a parameter that is evaluate upon completion of the fit and reported in the log file. This is like a def, but is not considered in Artemis's error checking prior to the fit and is not re-evaluated during the fit. Made appropriate modifications to log file writer and parser, to the GDS page, and to the GDS pod. * no longer making text on data page change from grey to blue when reading data. just always blue * trim the data controls box * option to convert unused defs into skips or afters via a dialog box that must be answered after the continue/abort dialog box * bound mouse buttons to the modified box so that clicking any button saves the project in the manner of C-s. * redesigned atoms page using HList with extended selection and editing area at the bottom of the page * save the feff.inp page every time clicking away from the feff calc. this was necessary to not loose changes to the feff.inp file when feff does not get run * fit info dialog now uses language appropriate to summation when making a sum * choice of reusing fit slots * fixed file type ordering (.chi comes first) for importing project data * use bestfit values when making a summation, also set bestfit to mathexp for guesses by default * copy GDS parameter added to context menu September 6 2004 DR 003 * increment fit count even in auto-generated labels and comments * swapped locations of checkbuttons at top of path page * fixed problems discarding fits * fixed problems reading DR version number in open_project * added some commentary to the fit script * most of the Fit menu is now sensible regardless of what is anchored -- the latest fit is used if a fit child is not anchored. (svn r15) * revamped to the feff interpretation page to use an HList, allowing for functionality on the extended selection (svn r16) * erased all references to chib, cleaned out some commented code * fixed various bugs regarding reading project files, dealing with log viewer, and cloning feff cacls * extended selection and functionality on the GDS page * made context menus in intrp and gds pages use anchored item for some menu entries when extended selection is in play * project compacting August 31 2004 DR 002 * fixed a bug in build script cause by Path_dev.pm file. Changed it to PathDev.pm and changed all calls to Ifeffit::Path methods to Ifeffit::PathDev * fixed save_fit subroutine so it works when something other than a fit child is anchored August 30 2004 DR 001 * initial release, inmplemented most of fit history system �������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/gds2.pl��������������������������������������������������������������0000644�0001750�0001750�00000147716�11037745172�016740� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2006, 2008 Bruce Ravel ## ###=================================================================== ### GDS page, version 2 ###=================================================================== ## still to do: ## 1. multiple selection + functionality ## 2. separator entry (hmmmm.....) sub make_gds2 { my $parent = $_[0]; my $gds2 = $parent -> Frame(-relief=>'flat', -borderwidth=>0, #@window_size, -highlightcolor=>$config{colors}{background}); #$gds2 -> packPropagate(0); #$gds2 -> Label(-text=>"Parameters and Restraints", @title2) # -> pack(-side=>'top', -anchor=>'w', -padx=>6); my $gds2list; $gds2list = $gds2 -> Scrolled("HList", -columns => 4, -header => 1, -scrollbars => 'se', -background => $config{colors}{background}, -font => $config{fonts}{fixed}, -selectmode => 'extended', -selectbackground=>$config{colors}{selected}, -browsecmd => sub {&gds2_update_mathexp($gds2list, \%gds_selected); &gds2_browse($gds2list, \%gds_selected) }, -command => \&gds2_annotation, ) -> pack(-side=>'top', -expand=>1, -fill=>'both'); $widgets{gds2list} = $gds2list; $gds_styles{header} = $gds2list -> ItemStyle('text', -font=>$config{fonts}{small}, -anchor=>'w', -foreground=>$config{colors}{activehighlightcolor}); ## parameter styles foreach my $p (qw(guess def set restrain skip after merge)) { my $key = $p . "_color"; ## normal styles $gds_styles{$p} = $gds2list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -foreground=>$config{gds}{$key}, -selectforeground=>$config{gds}{$key}, -background=>($p eq 'merge') ? $config{gds}{merge_background} : $config{colors}{background}); ## highlighted styles $gds_styles{$p."_h"} = $gds2list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -foreground=>$config{gds}{$key}, -selectforeground=>$config{gds}{$key}, -background=>$config{gds}{highlight}); ## column 2 styles $gds_styles{$p."_n"} = $gds2list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -foreground=>$config{gds}{$key}, -selectforeground=>$config{gds}{$key}, -background=>($p eq 'merge') ? $config{gds}{merge_background} : $config{colors}{background2}); }; $gds_styles{sep} = $gds2list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -background=>$config{colors}{background}, ); $gds_styles{sep_n} = $gds2list -> ItemStyle('text', -font=>$config{fonts}{fixed}, -background=>$config{colors}{background2}); $gds2list -> Subwidget("hlist") -> headerCreate(0, -text=>"#", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background},); $gds2list -> Subwidget("hlist") -> headerCreate(1, -text=>" ", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background},); $gds2list -> Subwidget("hlist") -> headerCreate(2, -text=>"Name", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background},); $gds2list -> Subwidget("hlist") -> headerCreate(3, -text=>"Math Expression", -style=>$gds_styles{header}, -headerbackground=>$config{colors}{background},); $gds2list->bind('<ButtonPress-3>',\&gds2_post_menu); BindMouseWheel($gds2list); $gds2list -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $gds2list -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $gds2list -> Subwidget("hlist") -> columnWidth(0, -char=>4); $gds2list -> Subwidget("hlist") -> columnWidth(1, -char=>3); $gds2list -> Subwidget("hlist") -> columnWidth(2, ""); ##$gds2list -> Subwidget("hlist") -> columnWidth(2, -char=>12); ##$gds2list -> Subwidget("hlist") -> columnWidth(3, -char=>37); $widgets{gds2_show} = $gds2 -> Button(-text=>'Show editing area', @button2_list, -width=>1, -command=>sub{$widgets{gds2_show}->packForget; $widgets{gds2_editarea}->pack(-side=>=>'top', -fill=>'x', -padx=>4, -pady=>2); $gds_selected{showing}="edit";}); $widgets{gds2_editarea} = $gds2 -> LabFrame(-label=>'Edit selected parameter', -foreground=>$config{colors}{activehighlightcolor}, -labelside=>'acrosstop' ) -> pack(-side=>'top', -fill=>'x', -padx=>4, -pady=>2); ## presentation of name and math expression my $fr = $widgets{gds2_editarea} -> Frame() -> pack(-side=>=>'top', -expand=>1, -fill=>'both'); $widgets{gds2_name} = $fr -> Entry(-width=>10, -textvariable=>\$gds_selected{name}) -> pack(-side=>'left', -padx=>4); $fr -> Label(-text=>'=') -> pack(-side=>'left'); $widgets{gds2_mathexp} = $fr -> Entry(-width=>10, -textvariable=>\$gds_selected{mathexp}) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>4); $widgets{gds2_name} -> bind("<KeyPress-Return>", sub{gds2_define($gds2list, \%gds_selected); $widgets{gds2_mathexp}->focus(); $widgets{gds2_mathexp}->icursor('end'); }); $widgets{gds2_mathexp} -> bind("<KeyPress-Return>", sub{gds2_define($gds2list, \%gds_selected)}); ## radio buttons for setting parameter type $fr = $widgets{gds2_editarea} -> Frame() -> pack(-side=>=>'top', -expand=>1, -fill=>'both'); foreach (qw(Guess Def Set Skip Restrain After)) { $widgets{"gds2_$_"} = $fr -> Radiobutton(-text=>$_, -value=>lc($_), -selectcolor=>$config{colors}{check}, -variable=>\$gds_selected{type}, -command=>\&gds2_alter) -> pack(-side=>'left', -fill=>'x', -expand=>1); }; ## command buttons $fr = $widgets{gds2_editarea} -> Frame() -> pack(-side=>=>'top', -expand=>1, -fill=>'both'); $fr -> Button(-text=>'Undo edit', @button2_list, -width=>1, -command=>sub{gds2_browse($gds2list, \%gds_selected)}) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2); $fr -> Button(-text=>'New', @button2_list, -width=>1, -command=>\&gds2_new) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2); $widgets{gds2_grab} = $fr -> Button(-text=>'Grab', @button2_list, -width=>1, -state=>'disabled', -command=>sub{grab_gds2($gds2list, \%gds_selected)}) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2); $fr -> Button(-text=>'Discard', @button2_list, -width=>1, -command=>\&gds2_discard) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2); $fr -> Button(-text=>'Hide', @button2_list, -width=>1, -command=>sub{$widgets{gds2_editarea}->packForget; $widgets{gds2_show}->pack(-side=>=>'top', -fill=>'x', -padx=>2, -pady=>2); $gds_selected{showing}="show";}) -> pack(-side=>'left', -fill=>'x', -expand=>1, -padx=>2); $widgets{help_gds} = $widgets{gds2_editarea} -> Button(-text=>"Document: Guess, Def, Set", @button2_list, -command=>sub{pod_display("artemis_gds.pod")} ) -> pack(-side=>'bottom', -fill=>'x', -padx=>2); if ($config{gds}{start_hidden}) { $widgets{gds2_editarea}->packForget; $widgets{gds2_show}->pack(-side=>=>'top', -fill=>'x', -padx=>2, -pady=>2); $gds_selected{showing}="show"; }; Echo("Showing new GDS page"); $top -> update; return $gds2; }; sub gds2_display { $widgets{gds2list} -> selectionClear; $widgets{gds2list} -> selectionSet($_[0]); $widgets{gds2list} -> anchorSet($_[0]); gds2_browse($widgets{gds2list}, \%gds_selected); $widgets{gds2list} -> see($_[0]); }; ## this is the callback for clicking on an item in the list sub gds2_browse { my ($list, $rhash) = @_; my $wh = $list->info('anchor'); my $which = (ref($wh) eq 'ARRAY') ? $$wh[0] : $wh; my $type = $list->itemCget($which, 1, '-text') || ""; my $is_sep = ($type =~ /^\-/); $$rhash{which} = $which; $$rhash{name} = ($is_sep) ? "" : $list->itemCget($which, 2, '-text'); $$rhash{mathexp} = ($is_sep) ? "" : $list->itemCget($which, 3, '-text'); S: { $$rhash{type} = 'guess', last S if ($type =~ /^g/); $$rhash{type} = 'def', last S if ($type =~ /^d/); $$rhash{type} = 'set', last S if ($type =~ /^s/); $$rhash{type} = 'restrain', last S if ($type =~ /^r/); $$rhash{type} = 'skip', last S if ($type =~ /^\s*$/); $$rhash{type} = 'after', last S if ($type =~ /^a/); $$rhash{type} = 'merge', last S if ($type =~ /^m/); $$rhash{type} = 'sep', last S if $is_sep; }; $widgets{gds2_grab} -> configure(-state=>($$rhash{type} eq 'guess') ? 'normal' : 'disabled'); if ($is_sep) { map {$widgets{"gds2_$_"} -> configure(-state=>'disabled')} (qw(name mathexp Guess Def Set Skip Restrain After)); } else { map {$widgets{"gds2_$_"} -> configure(-state=>'normal')} (qw(name mathexp Guess Def Set Skip Restrain After)); $widgets{gds2_mathexp} -> focus(); }; Echo($gds[$which-1]->note) if ($current_canvas eq 'gsd'); }; sub gds2_new { &gds2_update_mathexp($widgets{gds2list}, \%gds_selected); $widgets{gds2list}->selectionClear; $widgets{gds2list}->anchorClear; $gds_selected{type} = ""; $gds_selected{name} = ""; $gds_selected{mathexp} = ""; $gds_selected{which} = 0; $widgets{gds2_name} -> focus(); }; sub gds2_exists { foreach (@gds) { return 1 if (lc($_[0]) eq lc($_->name)); }; return 0; }; sub gds2_update_mathexp { my ($list,$rhash) = @_; return if ($$rhash{name} =~ /^\s*$/); my $i = 0; foreach (@gds) { if (lc($$rhash{name}) eq lc($_->name)) { $gds[$i]->make(mathexp=>$$rhash{mathexp}); $list -> itemConfigure($i+1, 3, -text=>$$rhash{mathexp}, -style=>($gds[$i]->highlight & 2) ? $gds_styles{$$rhash{type}."_h"} : $gds_styles{$$rhash{type}}); return; } ++$i; }; return 0; }; ## this is the callback for the Define button -- make a new variable sub gds2_define { my ($list, $rhash) = @_; $$rhash{type} ||= "guess"; # sanity checking... my $type = $$rhash{type}; my $tag = ($type eq 'skip') ? "" : substr($type, 0, 1).":"; my $which = $list->info('anchor'); my $row = (ref($which) eq 'ARRAY') ? $$which[0] : $which; my $ip = -1; $$rhash{name} =~ s/\s//g; # sanity checking... $$rhash{mathexp} =~ s/\n//g; Error("That math expression has mismatched parentheses!"), return if check_parens($$rhash{mathexp}); if ($$rhash{mathexp} =~ /(\w+)\(/) { my $fun = $1; Error("\"$fun\" is not a valid function in Ifeffit!"), return unless ($1 =~ /^$function_regex$/); }; ($$rhash{mathexp} = '0') if ($$rhash{mathexp} =~ /^\s*$/); Error("\"$$rhash{name}\" is not a valid parameter name!"), return unless ($$rhash{name} =~ /^[a-z_][a-z_0-9]*$/i); if ($row) { my $ret = &gds2_alter; return if ($ret == -1); } else { my $found = 0; map { ++$found if (lc($_->name) eq lc($$rhash{name})) } (@gds); Error("You already have a variable named \"$$rhash{name}\"!"), return if $found; push @gds, Ifeffit::Parameter->new(type=>$type, name=>$$rhash{name}, mathexp=>$$rhash{mathexp}, bestfit=>$$rhash{mathexp}, modified=>1, note=>"$$rhash{name}: ", autonote=>1, ); $row = $#gds+1; $list -> add($row); $list -> itemCreate($row, 0, -text=>$row, -style=>$gds_styles{$type}); $list -> itemCreate($row, 1, -text=>$tag, -style=>$gds_styles{$type}); $list -> itemCreate($row, 2, -text=>$$rhash{name}, -style=>$gds_styles{$type."_n"}); $list -> itemCreate($row, 3, -text=>$$rhash{mathexp}, -style=>$gds_styles{$type}); $widgets{gds2_grab} -> configure(-state=>($$rhash{type} eq 'guess') ? 'normal' : 'disabled'); }; $list->see($row); $list->selectionSet($row); $list->anchorSet($row); project_state(0); $parameters_changed = 1; Echo("Defined the $type variable $$rhash{name} as $$rhash{mathexp}"); }; ## update the currently selected parameter sub gds2_alter { #my ($list, $rhash) = ; my $which = $widgets{gds2list}->info('anchor'); my $row = (ref($which) eq 'ARRAY') ? $$which[0] : $which; Error("That math expression has mismatched parentheses!"), return -1 if check_parens($gds_selected{mathexp}); if ($gds_selected{mathexp} =~ /(\w+)\(/) { my $fun = $1; Error("\"$fun\" is not a valid function in Ifeffit!"), return -1 unless ($1 =~ /^$function_regex$/); }; my $found = 0; my $r = $row || 0; foreach my $i (0..$r-2, $r..$#gds) { ++$found if (lc($gds[$i]->name) eq lc($gds_selected{name})) }; Error("There is another variable named \"$gds_selected{name}\"!"), return -1 if $found; my $type = $gds_selected{type}; my $tag = ($type eq 'skip') ? "" : substr($type, 0, 1).":"; gds2_define($widgets{gds2list}, \%gds_selected), return 0 unless $row; my $ip = $row-1; $gds[$ip]->make(type => $type, name => $gds_selected{name}, mathexp => $gds_selected{mathexp}, bestfit => $gds_selected{mathexp}, modified => 1); $widgets{gds2list} -> itemConfigure($row, 0, -text=>$row, -style=>$gds_styles{$type}); $widgets{gds2list} -> itemConfigure($row, 1, -text=>$tag, -style=>$gds_styles{$type}); $widgets{gds2list} -> itemConfigure($row, 2, -text=>$gds_selected{name}, -style=>($gds[$ip]->highlight & 1) ? $gds_styles{$type."_h"} : $gds_styles{$type."_n"}); $widgets{gds2list} -> itemConfigure($row, 3, -text=>$gds_selected{mathexp}, -style=>($gds[$ip]->highlight & 2) ? $gds_styles{$type."_h"} : $gds_styles{$type}); $widgets{gds2_grab} -> configure(-state=>($gds_selected{type} eq 'guess') ? 'normal' : 'disabled'); project_state(0); $parameters_changed = 1; return 0; }; ## callback for Grab button on the GDS page -- this queries Ifeffit ## for the best fit value of a guess variable sub grab_gds2 { my ($list, $rhash) = @_; my $which = $list->info('anchor'); my $row = (ref($which) eq 'ARRAY') ? $$which[0] : $which; my $ip = $row-1; Error($gds[$ip]->name." is not a guess!"), return unless ($gds[$ip]->type eq 'guess'); Error("You have not yet run a fit!"), return if ($gds[$ip]->error =~ /^\s*$/); (my $best = $gds[$ip]->bestfit) =~ s/ \(.*\)//; $$rhash{mathexp} = "$best (" . $gds[$ip]->error . ")"; $gds[$ip]->make(mathexp=>$$rhash{mathexp}); &gds2_alter; }; sub grab_all_best_fits { foreach my $p (@gds) { next unless ($p->type eq 'guess'); (my $best = $p->bestfit) =~ s/ \(.*\)//; $p->make(mathexp=>"$best (" . $p->error . ")"); }; my $which = $widgets{gds2list} -> selectionGet(); my $current = (ref($which) eq 'ARRAY') ? $$which[0] : $which; repopulate_gds2(); if ($current) { $widgets{gds2list} -> selectionSet($current); $widgets{gds2list} -> anchorSet($current); }; $top -> update; project_state(0); $parameters_changed = 1; }; ## convert all guesses to sets sub gds2_guess_to_set { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Are you quite sure you want to convert all guesses to sets?", -title => 'Artemis: Verifying...', -buttons => [qw/Convert Cancel/], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Leaving guesses intact."), return if ($response eq 'Cancel'); Echo("Changing guesses to sets ..."); foreach my $p (@gds) { next unless ($p->type eq 'guess'); $p->make(type=>"set"); }; my $which = $widgets{gds2list} -> selectionGet(); my $current = (ref($which) eq 'ARRAY') ? $$which[0] : $which; repopulate_gds2(); if ($current) { $widgets{gds2list} -> selectionSet($current); $widgets{gds2list} -> anchorSet($current); }; $top -> update; project_state(0); $parameters_changed = 1; Echo("Changing guesses to sets ... done!"); }; sub gds2_def_to_other { my ($changeto, $rlist) = @_; foreach my $n (@$rlist) { foreach my $p (@gds) { next unless (lc($p->name) eq lc($n)); $p->make(type=>$changeto); }; }; repopulate_gds2(); project_state(0); $parameters_changed = 1; }; ## make a copy of the anchored parameter sub gds2_copy { my $which = $widgets{gds2list} -> info('anchor') - 1; my $count = 1; my $orig = $gds[$which]->name; my $name = join("", $orig, "_c", $count); my $ok = 0; while (not $ok) { # find a unique name $ok = 1; LOOP: foreach my $g (@gds) { if (lc($g->name) eq lc($name)) { $ok = 0; $name = join("", $orig, "_c", ++$count); last LOOP; }; }; }; splice(@gds, $which, 1, $gds[$which], Ifeffit::Parameter->new(type => $gds[$which]->type, name => $name, mathexp => $gds[$which]->mathexp, bestfit => 0, modified => 1, note => "$name: ", autonote => 1, )); repopulate_gds2(); project_state(0); $parameters_changed = 1; $which+=2; &gds2_display($which); $widgets{gds2_name} -> focus; $widgets{gds2_name} -> selectionRange(0, 'end'); Echo("Made a copy of parameter \"$orig\". You may wish to rename it."); }; ## annotate the anchored parameter sub gds2_annotation { my $which = $widgets{gds2list}->info('anchor'); my $row = (ref($which) eq 'ARRAY') ? $$which[0] : $which; my $ip = $row-1; ## return if ($gds[$ip]->type eq 'sep'); my $annotation = $gds[$ip]->note; my $prior = $gds[$ip]->note; my $label = ($gds[$ip]->type eq 'sep') ? "Annotate this separator : " : "Describe : " . $gds[$ip]->name; my $dialog = get_string($dmode, $label, \$annotation); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... return if ($annotation eq $prior); # unchanged if ($gds[$ip]->type eq 'sep') { $gds[$ip]->make(note=>$annotation); my $n = 17 - length($annotation); ($annotation .= " " . "-" x $n) if ($n > 0); $gds[$ip]->make(mathexp=>"----- " . $annotation . "---"); repopulate_gds2(); } else { ## turn off automatic annotation in favor of the user supplied one $gds[$ip]->make(note=>$annotation, autonote=>0); ## turn automatic annotation back on if $annotation is blank $gds[$ip]->make(autonote=>1) if ($annotation =~ /^\s*$/); }; project_state(0); Echo($annotation) if ($current_canvas eq 'gsd'); } ## insert all parameters in @gds into the list on the GDS page sub populate_gds2 { my $i = 1; foreach my $p (@gds) { my $type = $p->type; my $tag = ($type eq 'skip') ? "" : substr($type, 0, 1).":"; ($tag = "--") if ($type eq 'sep'); $widgets{gds2list} -> add($i); $widgets{gds2list} -> itemCreate($i, 0, -text=>$i, -style=>$gds_styles{$type}); $widgets{gds2list} -> itemCreate($i, 1, -text=>$tag, -style=>$gds_styles{$type}); $widgets{gds2list} -> itemCreate($i, 2, -text=>$p->name, -style=>($p->highlight & 1) ? $gds_styles{$type."_h"} : $gds_styles{$type."_n"}); $widgets{gds2list} -> itemCreate($i, 3, -text=>$p->mathexp, -style=>($p->highlight & 2) ? $gds_styles{$type."_h"} : $gds_styles{$type}); ++$i; }; $gds_selected{which} ||= 1; }; sub clear_gds2 { $widgets{gds2list} -> delete('all'); $gds_selected{which} = 0; }; sub repopulate_gds2 { my $which = $gds_selected{which}; clear_gds2(); populate_gds2(); $gds_selected{which} = ($which <= $#gds+1) ? $which : 1; if (@gds) { $gds_selected{which} ||= 1; gds2_display($gds_selected{which}); }; }; ## no not make a new set of autoparams if this is a cloned feff calc ## force all autoparams to be set if this is an older project that ## does not contain autoparams sub autoparams_define { my ($id, $n, $is_clone, $force_set) = @_; my @roman_lower = ("", qw(ii iii iv v vi vii viii ix x xi xii xii xiv xv xvi xvii xviii xix xx xxi xxii xxiii xxiv xxv xxvi)); my @roman_upper = ("", qw(II III IV V VI VII VIII IX X XI XII XII XIV XV XVI XVII XVIII XIX XX XXI XXII XXIII XXIV XXV XXVI)); my $tag = "_" . $n; INC: { $tag = "", last INC if ($n == 0); $tag = "_" . $n, last INC if ($n > 26); last INC if $config{autoparams}{data_increment} eq 'numbers'; $tag = "_" . chr(96+$n), last INC if $config{autoparams}{data_increment} eq 'letters'; $tag = "_" . chr(64+$n), last INC if $config{autoparams}{data_increment} eq 'LETTERS'; $tag = "_" . $roman_lower[$n], last INC if $config{autoparams}{data_increment} eq 'roman'; $tag = "_" . $roman_upper[$n], last INC if $config{autoparams}{data_increment} eq 'ROMAN'; }; my @list = (); foreach my $p (qw(s02 e0 delr sigma2 ei third fourth)) { my $this = $config{autoparams}{$p} . $tag; push @list, ($config{autoparams}{$p}) ? $this : ""; next if (gds2_exists($this)); # do nothing else if this vble already exists next unless $config{autoparams}{$p}; my $value = "0"; ($value = "1") if ($p eq 's02'); ($value = "0.003") if ($p eq 'sigma2'); my $type = ($force_set) ? 'set' : $config{autoparams}{$p.'_type'}; jump_to_variable($this, $type, 1, $value) unless $is_clone; }; return @list; }; ## actually just flag them all as updated, this will force artemis to ## read from the GDS page rather than from ifeffit sub reset_all_variables { foreach (@gds) { $_->make(modified => 1) }; Echo("The initial guesses for all variables will be used rather than the best fit values the next time they are needed."); }; sub clear_all_variables { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Are you quite sure you want to discard all your variables?", -title => 'Artemis: Verifying...', -buttons => [qw/Discard Cancel/], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not discarding variables"), return if ($response eq 'Cancel'); clear_gds2(); $#gds = -1; project_state(0); $parameters_changed = 1; $widgets{gds2_grab} -> configure(-state=>"disabled"); $widgets{gds2_name} -> configure(-text=>""); $widgets{gds2_mathexp} -> configure(-text=>""); $widgets{gds2_name} -> focus(); Echo("Discarded all variables."); }; sub gds2_discard { my @which = $widgets{gds2list} -> selectionGet(); my $this = $which[0] - 1; my $name = ($#which > 0) ? "these parameters" : $gds[$this]->name; ($name = "this separator") if (($#which == 0) and ($gds[$this]->type eq 'sep')); my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Do you really want to discard $name?", -title => 'Artemis: Verifying...', -buttons => [qw/Discard Cancel/], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not discarding $name"), return if ($response eq 'Cancel'); my $count = 0; foreach my $w (@which) { my $this = $w - 1 - $count; splice(@gds, $this, 1); ++$count; }; repopulate_gds2(); $widgets{gds2_mathexp} -> focus(); project_state(0); $parameters_changed = 1; $name =~ s/these parameters/several parameters/; Echo("Discarded $name"); }; ## highlight parameters and mathexps that match a regex sub gds2_highlight { my $regex; my $dialog = get_string($dmode, "Highlight all parameters matching", \$regex, \@gds_regex); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Highlight aborted"), return unless $regex; &gds2_clear_highlights; my $re; my $is_ok = eval '$re = qr/$regex/i'; Error("Oops! \"$regex\" is not a valid regular expression"), return unless $is_ok; foreach my $i (0 .. $#gds) { next if ($gds[$i]->type eq 'sep'); if ($gds[$i]->name =~ $re) { $gds[$i]->highlight(1); # toggle the name bit my $type = $gds[$i]->type . "_h"; $widgets{gds2list}->itemConfigure($i+1, 2, -style=>$gds_styles{$type}); }; if ($gds[$i]->mathexp =~ $re) { $gds[$i]->highlight(2); # toggle the mathexp bit my $type = $gds[$i]->type . "_h"; $widgets{gds2list}->itemConfigure($i+1, 3, -style=>$gds_styles{$type}) }; }; push @gds_regex, $regex; Echo("Highlighted all parameters and math expressions matching /$regex/"); }; sub gds2_clear_highlights { foreach my $i (0 .. $#gds) { $gds[$i]->make(highlight=>0); my $type = $gds[$i]->type; $widgets{gds2list}->itemConfigure($i+1, 2, -style=>$gds_styles{$type."_n"}); $widgets{gds2list}->itemConfigure($i+1, 3, -style=>$gds_styles{$type}); }; }; sub gds2_move { my $which = $_[0]; my $where = ""; my $whch = $widgets{gds2list}->info('anchor'); my $row = (ref($whch) eq 'ARRAY') ? $$whch[0] : $whch; my $ip = $row-1; if (($which eq 'before') or ($which eq 'after')) { my $label = "Move " . $gds[$ip]->name . " $which (name or number): "; my $dialog = get_string($dmode, $label, \$where); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... return unless ($where); } elsif ($which eq 'up') { return if ($ip == 0); $where = $row - 1; $which = 'before'; } elsif ($which eq 'down') { return if ($ip == $#gds); $where = $row + 1; $which = 'after'; }; ## have the target, identify location in @gds array my $target = -1; if ($where =~ /^\d+$/) { # target was a parameter index $target = $where-1; ($target = $#gds) if ($target > $#gds); ($target = 0) if ($target < 0); } else { # target was a parameter name foreach my $i (0..$ip-1, $ip+1..$#gds) { ($target = $i), last if (lc($gds[$i]->name) eq lc($where)); }; }; Error("\"$where\" is not in the parameter list.\""), return if ($target == -1); --$target if ($ip < $target); my $save = splice(@gds, $ip, 1); if ($which eq 'before') { @gds = (@gds[0..$target-1], $save, @gds[$target..$#gds]); $target += 1; } elsif ($which eq 'after') { @gds = (@gds[0..$target], $save, @gds[$target+1..$#gds]); $target += 2; }; repopulate_gds2(); gds2_display($target); $widgets{gds2_mathexp} -> focus(); }; sub gds2_find { my $whch = $widgets{gds2list}->info('anchor'); my $row = (ref($whch) eq 'ARRAY') ? $$whch[0] : $whch; my $ip = $row-1; my $which = $gds[$ip]->name; my $message = ""; ## check for this variable's use in all def, set, and restraints ## make sure the gsd data structures are up to date my @all = map { $_->name } @gds; foreach my $p (@gds) { ($message .= "\tthe def parameter ".$p->name."\n") if (($p->type eq 'def') and ($p->mathexp =~ /(^|\W)$which($|\W)/i)); ($message .= "\tthe set parameter ".$p->name."\n") if (($p->type eq 'set') and ($p->mathexp =~ /(^|\W)$which($|\W)/i)); ($message .= "\tthe restraint ".$p->name."\n") if (($p->type eq 'restrain') and ($p->mathexp =~ /(^|\W)$which($|\W)/i)); }; ## check for the parameter's use in all math expressions my @paths = grep /feff\d+\.\d+/, keys(%paths); # fetch path list foreach my $f (&path_list) { next unless (ref($paths{$f}) =~ /Ifeffit/); next unless ($paths{$f}->type eq 'path'); my $descriptor = $paths{$f}->descriptor(); foreach my $p (qw(s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { ($message .= "\tthe $p of $descriptor\n") if ($paths{$f}->get($p) =~ /(^|\W)$which($|\W)/i); }; }; Error("\"$which\" is not used in any math expression."), return unless $message; $message = "The parameter \"$which\" is used in:\n\n" . $message; post_message($message, "Use of $which"); }; ## normally this is called from t he context menu in the GDS list. ## The arguments allow this to be called as part of an import ## of a feffit.inp file sub gds2_search_replace { my ($specified, $replacement) = @_;; my $whch = $specified || $widgets{gds2list}->info('anchor'); my $row = (ref($whch) eq 'ARRAY') ? $$whch[0] : $whch; my $ip = $row-1; my $which = $gds[$ip]->name; my $label = "New name for parameter \"$which\": "; my $newname = $replacement || $which; if (not $replacement) { my $dialog = get_string($dmode, $label, \$newname, \@rename_buffer); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... Echo("Not renaming ". $which), return if ($which eq $newname); Echo("Not renaming ". $which), return if ($newname =~ /^\s*$/); }; Error("There is already a parameter called \"$newname\""), return if (grep {$_->name() =~ /^$newname$/} @gds); $gds[$ip] -> make(name => $newname); foreach my $p (@gds) { if ($p->mathexp =~ /\b$which\b/) { my $me = $p->mathexp; $me =~ s/\b$which\b/$newname/g; $p -> make(mathexp => $me); }; }; foreach my $f (&path_list) { next unless (ref($paths{$f}) =~ /Ifeffit/); next unless ($paths{$f}->type eq 'path'); foreach my $p (qw(s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { my $me = $paths{$f}->get($p); if ($me =~ /\b$which\b/) { $me =~ s/\b$which\b/$newname/g; $paths{$f} -> make($p => $me); }; }; }; repopulate_gds2(); project_state(0); Echo("Renamed \"$which\" as \"$newname\" and replaced it throughout the project."); }; sub gds2_locate { my $label = "Name of variable to locate: "; my $name = ""; my $dialog = get_string($dmode, $label, \$name); $dialog -> waitWindow; # the get_string dialog will be # destroyed once the user hits ok, # then we can move on... return if ($name =~ /^\s*$/); my $found = -1; my $i = 0; foreach my $p (@gds) { next if ($p->type eq 'sep'); ($found = $i), last if (lc($p->name) eq lc($name)); ++$i; }; Error("You don't have a variable called \"$name\""), return if ($found == -1); gds2_display($found+1); }; sub gds2_show { my $string = ""; $notes{messages} -> delete(qw(1.0 end)); my $len = 0; foreach (@gds) { ($len = length($_->name)) if (length($_->name) > $len); }; my $sep = "-" x ($len+25); $len = '%-' . $len . "s"; foreach (@gds) { if ($_->type eq 'sep') { $notes{messages} -> insert('end', "-" x 9); } else { $notes{messages} -> insert('end', sprintf("%-8s ", $_->type), $_->type); }; if ($_->type eq 'skip') { $notes{messages} -> insert('end', sprintf($len, $_->name), 'skip'); $notes{messages} -> insert('end', sprintf(" = %s\n", $_->mathexp), 'skip'); } elsif ($_->type eq 'guess') { $notes{messages} -> insert('end', sprintf($len, $_->name), 'guess2'); $notes{messages} -> insert('end', sprintf(" = %s\n", $_->mathexp), 'guess2'); } elsif ($_->type eq 'sep') { $notes{messages} -> insert('end', $sep . "\n"); } else { $notes{messages} -> insert('end', sprintf($len, $_->name)); $notes{messages} -> insert('end', sprintf(" = %s\n", $_->mathexp)); }; }; $notes{messages} -> yviewMoveto(0); $top -> update; raise_palette('messages'); }; sub gds2_up { return unless ($current_canvas eq 'gsd'); gds2_move('up'); }; sub gds2_down { return unless ($current_canvas eq 'gsd'); gds2_move('down'); }; sub gds2_post_menu { ## figure out where the user clicked my $w = shift; my $Ev = $w->XEvent; delete $w->{'shiftanchor'}; my $entry = $w->GetNearest($Ev->y, 1); return unless (defined($entry) and length($entry)); ## select and anchor the right-clicked parameter my @which = $w->selectionGet(); $w->anchorSet($entry); my $clicked = $w->info('anchor'); if (grep {/^$clicked$/} @which) { ## right click within the current extended selection 1; } else { ## right clicked outside the current extended selection $w->selectionClear; $w->selectionSet($entry); @which = $w->selectionGet(); }; gds2_browse($w, \%gds_selected); ## post the message with parameter-appropriate text my ($name, $index, $type); if ($#which > 0) { $index = $w->info('anchor') - 1; $name = "these parameters"; $type = 'extended'; } else { $index = $which[0] - 1; $name = '"'.$gds[$index]->name.'"'; $type = $gds[$index]->type; }; return if ($gds[$index]->type eq 'sep'); my $anchor = '"'.$gds[$index]->name.'"'; my ($X, $Y) = ($Ev->X, $Ev->Y); ## my $isare = ($#which>0) ? "are" : "is"; $top -> Menu(-tearoff=>0, -menuitems=>[ (($gds_selected{showing} eq 'show') ? ([ command=>"Edit $anchor", #-state =>($#which>0) ? 'disabled' : 'normal', -command=>sub{$widgets{gds2_show}->packForget; $widgets{gds2_editarea}->pack(-side=>=>'top', -fill=>'x', -padx=>4, -pady=>2); $gds_selected{showing}="edit";}], ) : ()), [ cascade=>"Make $name ...", -tearoff=>0, -menuitems=>[ [ command => "guess", -command => [\&gds2_make, 'guess']], [ command => "def", -command => [\&gds2_make, 'def']], [ command => "set", -command => [\&gds2_make, 'set']], [ command => "skip", -command => [\&gds2_make, 'skip']], [ command => "restraint", -command => [\&gds2_make, 'restrain']], [ command => "after", -command => [\&gds2_make, 'after']], ]], [ cascade=>"Move $anchor ...", -tearoff=>0, #-state =>($#which>0) ? 'disabled' : 'normal', -menuitems=>[ [ command=>"before ...", -command=>sub{gds2_move("before")}], [ command=>"after ...", -command=>sub{gds2_move("after")}], ]], [ cascade=>"Insert separator ...", -tearoff=>0, ##-state =>'disabled', -menuitems=>[ [ command=>"before ...", -command=>sub{gds2_sep("before")}], [ command=>"after ...", -command=>sub{gds2_sep("after")}], ]], [ command=>"Copy $anchor", -command=>\&gds2_copy], "-", [ command=>"Build restraint from $anchor", -command=>\&gds2_build_restraint, -state =>($gds[$index]->type =~ /(def|guess)/) ? 'normal' : 'disabled'], [ command=>"Annotate $anchor", #-state =>($#which>0) ? 'disabled' : 'normal', -command=>\&gds2_annotation], [ command=>"Grab best fit for $anchor", #-state=>($type eq 'guess') ? 'normal' : 'disabled' -command=>sub{grab_gds2($widgets{gds2list}, \%gds_selected)},], "-", [ command=>"Find where $anchor is used", #-state =>($#which>0) ? 'disabled' : 'normal', -command=>\&gds2_find], [ command=>"Change name of $anchor globally", #-state =>($#which>0) ? 'disabled' : 'normal', -command=>\&gds2_search_replace], "-", [ command=>"Discard $name", -command=>\&gds2_discard], ]) -> Post($X, $Y); $w -> break; }; sub gds2_sep { my $which = $widgets{gds2list} -> info('anchor') - 1; --$which if ($_[0] eq 'before'); splice(@gds, $which, 1, $gds[$which], Ifeffit::Parameter->new(type => "sep",)); repopulate_gds2(); project_state(0); Echo("Inserted separator $_[0] "); }; sub gds2_build_restraint { my $which = $widgets{gds2list} -> info('anchor') - 1; my $name = $gds[$which]->name; my %restraint; $restraint{min} = int(Ifeffit::get_scalar($name)/10) || 0; my $bf = $gds[$which]->bestfit; # watch out for math expressions ($bf =~ /-?(\d+\.?\d*|\.\d+)/) or ($bf = 0); $restraint{max} = int(Ifeffit::get_scalar($name)*2) || 2*$bf || 10; $restraint{amp} = int(Ifeffit::get_scalar("chi_reduced")/20)*100 || 1000; my $db = $top -> DialogBox(-title=>"Artemis: Restraint builder", -buttons=>['Build restraint', 'Cancel'], -default_button=>'Build restraint'); my $fr = $db->Frame(-borderwidth=>2, -relief=>'flat')->pack(-pady=>5); $fr -> Label(-text=>"Restrain \"$name\" to be within these boundaries", -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top'); $fr = $db->Frame(-borderwidth=>2, -relief=>'groove') -> pack(-fill=>'x', -expand=>1, -padx=>2); $fr -> Label(-text=>'Minimum value:', -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>0, -column=>0, -sticky=>'w', -pady=>2); $fr -> Entry(-textvariable=>\$restraint{min}, -width=>8) -> grid(-row=>0, -column=>1, -sticky=>'e', -pady=>2); $fr -> Label(-text=>'Maximum value:', -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>1, -column=>0, -sticky=>'w', -pady=>2); $fr -> Entry(-textvariable=>\$restraint{max}, -width=>8) -> grid(-row=>1, -column=>1, -sticky=>'e', -pady=>2); $fr -> Label(-text=>'Amplifier:', -font=>$config{fonts}{large}, -foreground=>$config{colors}{activehighlightcolor}) -> grid(-row=>2, -column=>0, -sticky=>'w', -pady=>2); $fr -> Entry(-textvariable=>\$restraint{amp}, -width=>8) -> grid(-row=>2, -column=>1, -sticky=>'e', -pady=>2); &posted_Dialog; my $answer = $db -> Show; return 0 if ($answer eq 'Cancel'); push @gds, Ifeffit::Parameter->new(type => "restrain", name => "res_".$name, mathexp => "penalty($name, $restraint{min}, $restraint{max}) * $restraint{amp}", bestfit => 0, modified => 1, note => "$name: ", autonote => 1); repopulate_gds2(); project_state(0); $parameters_changed = 1; $which = $#gds + 1; &gds2_display($which); $widgets{gds2_name} -> focus; $widgets{gds2_name} -> icursor('end'); $widgets{gds2_name} -> selectionRange(0, 'end'); Echo("Built restraint " . $gds[-1]->name . " = " . $gds[-1]->mathexp); }; sub gds2_make { my @list = $widgets{gds2list}->selectionGet; foreach my $w (@list) { gds2_display($w); $gds_selected{type}=$_[0]; &gds2_alter } $widgets{gds2list}->selectionClear; map {$widgets{gds2list}->selectionSet($_)} @list; }; sub gds2_keyboard_type { return unless ($current_canvas eq 'gsd'); my $who = $top->focusCurrent; $multikey = ""; Echo("Make parameter [gsdkra] (g=guess s=set d=def k=skip r=restraint a=after)"); $echo -> focus(); $echo -> grab; $echo -> waitVariable(\$multikey); $echo -> grabRelease; $who -> focus; Echo("$multikey is not a parameter type (guess=g set=s def=d skip=k restraint=r after=a)"), return unless (lc($multikey) =~ /^[degksr]$/); SWITCH: { $gds_selected{type} = 'guess', last SWITCH if (lc($multikey) eq 'g'); $gds_selected{type} = 'def', last SWITCH if (lc($multikey) eq 'd'); $gds_selected{type} = 'set', last SWITCH if (lc($multikey) eq 's'); $gds_selected{type} = 'skip', last SWITCH if (lc($multikey) eq 'k'); $gds_selected{type} = 'restrain', last SWITCH if (lc($multikey) eq 'r'); $gds_selected{type} = 'after', last SWITCH if (lc($multikey) eq 'a'); }; &gds2_alter; Echo("Made parameter a $gds_selected{type}"); }; ## various sanity checks to be done before a fit sub verify_number_of_variables { my $total = 0; foreach my $p (@gds) { ++$total if ($p->type eq 'guess') }; my $bkg = 0; foreach my $d (&all_data) { next unless ($paths{$d}->get('do_bkg') eq 'yes'); my $deltak = $paths{$d}->get('kmax') - $paths{$d}->get('kmin'); my $deltar = $paths{$d}->get('rmax') - $paths{$d}->get('rmin'); my $this = int( 2 * $deltak * $deltar / PI ); ($this = 5) if ($this < 5); ($this = $limits{spline_knots}) if ($this > $limits{spline_knots}); $total += $this; $bkg += $this; }; if ($total > $limits{variables}) { my $string = "You have used $total guess parameters"; $string .= ($bkg) ? " and $bkg background parameters.\n" : ".\n"; $string .= "This exceeds Ifeffit's limit of $limits{variables} variable parameters."; return $string; }; return ""; } sub verify_parameters { my @params = (); foreach my $p (@gds) { push @params, lc($p->name) unless ($p->type =~ /(after|sep|skip)/); }; my @def_restraint = (); foreach my $p (@gds) { push @def_restraint, lc($p->name) if ($p->type =~ /(def|restrain)/) } my $param_regex = lc(join("|", @params, '_^@_')); my (%not_defined, %used, %functions); my @unused_defs = (); ## look at all the path parameters ... foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('include')); my $this_data = $paths{$k}->data; next unless ($paths{$this_data}->get('include')); foreach my $p (qw(s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { my $str = $paths{$k}->get($p); if ($str and ($str !~ /^\s+$/)) { $str =~ s/[ \t]+//g; # remove spaces $str =~ s/\(/\( /g; # put a space after an open paren foreach my $w (split(/[^a-zA-Z_0-9.\(]+/, $str)) { next if (lc($w) =~ /(etok|pi|reff)/); # special words next if ($w =~ /^(\d+\.?\d*|\.\d+)$/); # a number or float next if ($w eq ""); # this happens with a leading minus sign if ($w =~ /\($/) { # this was a function, e.g. debye( my $ww = lc(substr($w, 0, -1)); push @{$functions{$ww}}, $paths{$k}->get('lab'); next; }; ## push this path onto the list of paths using this bogus variable (lc($w) =~ /^($param_regex)$/) or push @{$not_defined{lc($w)}}, "the $p of " . $paths{$k}->descriptor(); ++$used{lc($w)}; # mark it as used }; }; }; }; ## ... then look at all the def expressions foreach my $d (@def_restraint) { my ($type, $str); foreach my $p (@gds) { next unless (lc($p->name) eq lc($d)); $type = $p->type; $str = $p->mathexp; last; }; #print join("|", $d, $type, $str), $/; if ($str and ($str !~ /^\s+$/)) { $str =~ s/[ \t]+//g; # remove spaces $str =~ s/\(/\( /g; # put a space after an open paren foreach my $w (split(/[^a-zA-Z_0-9.\(]+/, $str)) { next if (lc($w) =~ /(etok|pi|reff)/); # special words next if ($w =~ /^(\d+\.?\d*|\.\d+)$/); # a number or float next if ($w eq ""); # this happens with a leading minus sign if ($w =~ /\($/) { # this was a function, e.g. debye( my $ww = lc(substr($w, 0, -1)); push @{$functions{$ww}}, ($type eq 'def') ? "the def parameter \`$d\'" : "the restraint \`$d\'"; next; }; ## push this path onto the list of paths using this bogus variable (lc($w) =~ /^($param_regex)$/) or push @{$not_defined{lc($w)}}, ($type eq 'def') ? "the def parameter \`$d\'" : "the restraint \`$d\'"; ++$used{lc($w)}; # mark it as used }; }; }; my $message = ""; foreach my $p (@params) { # unused guess parameters next if $used{lc($p)}; my $this; foreach my $pp (@gds) { next unless ($pp->name eq $p); $this = $pp; last; }; next unless $this; my $choice = $this->type; next if ($choice =~ /(after|restrain|set)/); $message .= " \`$p\' was defined as a $choice but not used\n"; push @unused_defs, $p if ($choice eq 'def'); }; foreach my $p (keys %not_defined) { # undefined parameters in math expressions $message .= " \`$p\' was not defined but was used in:\n " . join("\n ", @{$not_defined{lc($p)}}); $message .= $/; }; foreach my $f (keys %functions) { # unknown functions next if ($f =~ /^($function_regex)$/); next if ($f =~ /^\s*$/); $message .= " \`$f\' is not a valid Ifeffit function but was used in:\n " . join("\n ", @{$functions{lc($f)}}); $message .= $/; }; if ($message) { $message = "Errors in parameters and math expressions:\n\n" . $message . "\n\nRemember that set parameter are evaluated once at the\n" . "beginning of the fit, def parameters are re-evaluated\n" . "as the fit progresses, and after parameters are evaluated\n" . "after the fit is finished."; }; return ($message, \@unused_defs); #print "used: ", join(" ", %used), $/; #print "not_defined: ", join(" ", keys %not_defined), $/; } ## see http://www.perlmonks.org/index.pl?node_id=38942 sub check_parens { my $count = 0; foreach my $c (split(//, $_[0])) { ++$count if ($c eq '('); --$count if ($c eq ')'); return $count if $count < 0; }; return $count; }; sub verify_parens { my @trouble = (); ## check the params for balanced parens foreach my $p (@gds) { next if ($p->type =~ /s(e|ki)p/); my $tag = "\tthe " . $p->type . " variable " . $p->name; ($tag = "\tthe restraint " . $p->name) if ($p->type eq 'restrain'); push @trouble, $tag if check_parens($p->mathexp); }; foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('include')); foreach my $p (qw (s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { next unless defined $paths{$k}->get($p); next if ($paths{$k}->get($p) =~ /^\s*$/); # could be empty string next unless $paths{$k}->get($p); # could be 0 my $tag = "\tthe $p for \"" . $paths{$k}->descriptor() . "\""; push @trouble, $tag if check_parens($paths{$k}->get($p)); }; }; return "" unless @trouble; return "These math expressions seem to have unbalanced parentheses:\n" . join("\n", @trouble) . "\n\n"; }; sub verify_operators { my @trouble = (); my $repeats = '\+\+|\-\-|\/\/|\*\*\*|\^\^'; foreach my $p (@gds) { next if ($p->type =~ /s(e|ki)p/); next unless ($p->mathexp =~ /($repeats)/); push @trouble, sprintf("\tthe %s parameter \"%s\" has: %s", $p->type, $p->name, $1); }; foreach my $k (keys %paths) { next unless (ref($paths{$k}) =~ /Ifeffit/); next unless ($paths{$k}->type eq 'path'); next unless ($paths{$k}->get('include')); foreach my $p (qw (s02 e0 delr sigma^2 ei 3rd 4th dphase k_array phase_array amp_array)) { next unless defined $paths{$k}->get($p); my $mathexp = $paths{$k}->get($p); next if ($mathexp =~ /^\s*$/); # could be empty string next unless $mathexp; # could be 0 next unless ($mathexp =~ /($repeats)/); push @trouble, sprintf("\tthe %s expression for path \"%s\" has: %s", $p, $paths{$k}->descriptor, $1); }; }; return q{} unless @trouble; return "These math expressions have invalid binary operators:\n" . join("\n", @trouble) . "\n\n"; }; ## do not allow GDS parameters to take the names of ifeffit's program ## variables. the $progvar_regex list are the pre-defined batch of ## program variables. The delta_* and correl_*_* program variables ## will be generated by feffit()ing or minimize()ing. The feff\d_\d_* ## variables are generated by get_path(). in fact the regex for that ## last one is incorrect -- it covers parts of the namespace that ## might not be used (feff087620_7652000_ei, for example), but it is a ## nice 'n' simple regex and an uncommon string for a GDS name. note ## also that "feff\d+_\d+" matches Artemis' convention for path group ## names. sub verify_ifeffit_program_variables { my $progvar_regex = # all of feffit's pre-defined program variables "c(hi_(reduced|square)|or(e_width|rel_min)|ursor_[xy])" . "|d([kr]|ata_(set|total)|k([12]|1_spl|2_spl)|r[12])" . "|e(0|dge_step|psilon_[kr]|tok)" . "|k(m(ax(|_s(pl|uggest))|in(|_spl))|w(eight(|_spl)|indow))" . "|n(_(idp|varys)|column_label|knots|orm([12]|_c[012]))" . "|p(ath_index|i|re([12]|_(offset|slope)))" . "|q(max_out|sp)" . "|r(_factor|bkg|m(ax(|_out)|in)|sp|w(eight|in(|dow)))" . "|toler"; my $path_param_regex = "d(e(gen|lr)|phase)|e[0i]|fourth|reff|s(02|igma2)|third"; my @params = (); foreach my $p (@gds) { push @params, lc($p->name) unless ($p->type =~ /(sep|skip)/); }; my $param_regex = lc(join("|", @params, '_^@_')); my @match = (); foreach my $p (@params) { push @match, $p if (lc($p) =~ /^($progvar_regex)$/); push @match, $p if (lc($p) =~ /^delta_($param_regex)$/); push @match, $p if (lc($p) =~ /^correl_($param_regex)_($param_regex)$/); push @match, $p if (lc($p) =~ /^feff\d+_\d+_($path_param_regex)$/); }; return q{} unless @match; my $common = "One common example of this sort is a variable named \"dr1\", which\nshould be changed to something like \"dr_1\" or \"drone\".\n\n"; if ($#match) { return "These parameters use names which have special meaning in Ifeffit:\n\t" . join("\n\t", @match) . "\nYou must change those parameter names before attempting to fit.\n" . $common; } else { return "This parameter uses a name which has special meaning in Ifeffit:\n\t" . join("\n\t", @match) . "\nYou must change this parameter name before attempting to fit.\n" . $common; } }; ## return a list of the number of merges and the index of the first ## merge in the list sub count_merge { my $total = 0; my $first = 0; foreach my $p (@gds) { ++$first unless $total; next unless ($p->type eq 'merge'); ++$total; }; return ($total, $first); }; sub check_idp { my ($nidp, $ndat, $nvar) = (0,0,0); foreach my $data (&all_data) { my $deltak = $paths{$data}->get('kmax') - $paths{$data}->get('kmin'); my $deltar = $paths{$data}->get('rmax') - $paths{$data}->get('rmin'); $nidp += int( 2 * $deltak * $deltar / PI ); ++$ndat; }; foreach my $p (@gds) { next if ($p->name =~ /^\s*$/); ++$nvar if ($p->type eq 'guess'); }; my $s = ($ndat >1) ? "s" : q{}; return ($nidp < $nvar) ? "ERROR! You have used $nvar variables but only have $nidp independent\nmeasurements in $ndat data set$s.\n" : ""; }; sub gds2_import_text { my $path = $current_data_dir || cwd; my $types = [['Exported variables', '*.variables'], ['All files', '*']]; my $file = $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Import a list of variables"); return unless ($file); my ($name, $feff_path, $suffix) = fileparse($file); $current_data_dir = $feff_path; my $view = $#gds+2; open V, $file or die "could not open $file for reading variables\n"; while (<V>) { next unless (/^\s*(after|def|guess|merge|restrain|s(et|ep|kip))\b/); chomp; my @line = split(/\s*[ \t=]\s*/, $_); my $type = shift @line; my $name = shift @line; my $val = join("", @line); $val =~ s/[!%#].*$//; # ease puts end-of-line comments on # guess lines my $which = -1; my $see = 0; foreach (@gds) { ++$see; $which = $_, last if ($_->name =~ /^$name$/i); }; ## or for the end of the list if ($which == -1) { if ($type eq 'sep') { push @gds, Ifeffit::Parameter->new(type => "sep",); } else { push @gds, Ifeffit::Parameter->new(type => $type, name => $name, mathexp => $val, bestfit => 0, modified => 1, note => "$name: ", autonote => 1, ); }; $see = $#gds; $which = $gds[$see]; ++$see; }; }; ($view = 1) if ($view > $#gds+1); repopulate_gds2(); gds2_display($view); display_page("gsd"); project_state(0); $parameters_changed = 1; close V; }; sub gds2_export_text { my $path = $current_data_dir || cwd; my $types = [['All Files', '*'],['Text Files', '*.txt']]; my $file = $top -> getSaveFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialfile=>'artemis.variables', -initialdir=>$path, -title => "Artemis: Export a list of variables"); return unless ($file); my ($name, $feff_path, $suffix) = fileparse($file); $current_data_dir = $feff_path; my $len = 0; foreach (@gds) { ($len = length($_->name)) if (length($_->name) > $len); }; $len++; open V, '>'.$file or die "could not open $file for writing variables\n"; print V "# List of parameters from Artemis\n"; print V "# ", $props{'Project title'}, $/, $/; my $pattern = "%-9s %-" . $len . "s = %s\n"; #print $len, " --- ", $pattern, $/; foreach (@gds) { printf V $pattern, $_->type, $_->name, $_->mathexp; }; close V; }; ## END OF THE SECTION ON THE GDS PAGE ��������������������������������������������������horae-071~svn536/artemis_parts/athena.pl������������������������������������������������������������0000644�0001750�0001750�00000054434�11041174317�017323� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## READING ATHENA PROJECT FILES IN ARTEMIS sub read_athena { my $prjfile = $_[0]; # my $was_mac = $paths{data0} -> # fix_mac($prjfile, $stash_dir, lc($config{general}{mac_eol}), $top); # Echo("Fixed EOL characters for \"$prjfile\".") if ($was_mac == 1); # return, Echo("Skipped \"$prjfile\" due to EOL characters.") if ($was_mac == -1); my ($tmp, $text); my $orig = $prjfile; my $athena_fh = gzopen($prjfile, "rb") or die "could not open $prjfile as an Athena project\n"; ##open(ORIG, "< $prjfile") ## or die "Can't open $prjfile for reading: $!"; track({file=>$prjfile, mode=>"reading from", command=>sub{my $size = -s $prjfile; print "size : $size\n"}}) if $debug_file_path; ##my $athena_fh = *ORIG; my @athena_index = (); my %athena_group = (); my $nline = 0; my $line = q{}; my $cpt = new Safe; ##while (<ORIG>) { while ($athena_fh->gzreadline($line) > 0) { ++$nline; next unless ($line =~ /^\$old_group/); push @athena_index, $nline; ## need to make a map to the groups by old group name so that ## background removal with a standard can be performed correctly $ {$cpt->varglob('old_group')} = $cpt->reval( $line ); my $og = $ {$cpt->varglob('old_group')}; $athena_group{$og} = {index=>$nline, hlist=>0}; }; $athena_fh->gzclose(); ##close ORIG; $ath_params{plot} ||= 'chir_mag'; $ath_params{params} ||= "project"; map {$_ -> configure(-state=>'disabled')} ($gsd_menu, $feff_menu, $paths_menu, $data_menu, $sum_menu, $fit_menu); #, $settings_menu); $edit_menu -> menu -> entryconfigure(13, -state=>'disabled'); SWITCH: { $opparams -> packForget(), last SWITCH if ($current_canvas eq 'op'); $gsd -> packForget(), last SWITCH if ($current_canvas eq 'gsd'); $feff -> packForget(), last SWITCH if ($current_canvas eq 'feff'); $path -> packForget(), last SWITCH if ($current_canvas eq 'path'); $logviewer -> packForget(), last SWITCH if ($current_canvas eq 'logview'); }; $current_canvas = 'athena'; my $ath = $fat -> Frame(-relief=>'flat', -borderwidth=>0, -highlightcolor=>$config{colors}{background}) -> pack(-fill=>'both', -expand=>1); my $frm = $ath -> Frame() -> pack(-side=>'top', -anchor=>'w', -padx=>6); $frm -> Label(-text=>"Athena project ", @title2) -> pack(-side=>'left', -anchor=>'w', -padx=>4); $frm -> Label(-textvariable=>\$orig, -foreground=>$config{colors}{button}) -> pack(-side=>'right', -anchor=>'e'); $widgets{athena_return} = $ath -> Button(-text=>'Cancel and return to the main window', @button3_list, #-background=>$config{colors}{background}, #-activebackground=>$config{colors}{activebackground}, -command=>sub{$ath->packForget; $current_canvas = ""; $edit_menu -> menu -> entryconfigure(13, -state=>'normal'); &display_properties; Echo("Restored normal view"); }) -> pack(-side=>'bottom', -fill=>'x'); my $labframe = $ath -> LabFrame(-label=>'Athena records', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'left', -fill=>'y', -anchor=>'w'); my $hlist; $hlist = $labframe -> Scrolled('HList', -scrollbars=>'osoe', -columns=>1, -header=>0, -selectmode=>'single', -width=>20, -background=>'white', -selectbackground=>$config{colors}{selected}, -browsecmd=>sub{athena_plot($hlist, $prjfile, \%athena_group)}, ) -> pack(-expand=>1, -fill=>'y'); $hlist->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $hlist->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $labframe = $ath -> Frame() -> pack(-side=>'right', -expand=>1, -fill=>'both', -anchor=>'n'); $widgets{help_athena} = $labframe -> Button(-text => "Document: Importing Athena project data", @button2_list, -command=>sub{pod_display("artemis_athena.pod")}, -width=>65) -> pack(-side=>'bottom', -fill=>'x', -padx=>2, -pady=>2); my $fr = $labframe -> LabFrame(-label=>'Titles', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'x', -padx=>0, -pady=>0); $widgets{athena_selected} = $fr; $widgets{athena_titles} = $fr -> Scrolled('ROText', -scrollbars => 'soe', -wrap => 'none', -height => 8,) -> pack(); $widgets{athena_titles}->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $widgets{athena_titles}->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); my @radio_args = (-foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -variable => \$ath_params{plot}, -command => sub{athena_plot($hlist, $prjfile, \%athena_group)}); $fr = $labframe -> LabFrame(-label=>'Plot as ... ', -labelside=>'acrosstop', -foreground=>$config{colors}{activehighlightcolor}) -> pack(-side=>'top', -fill=>'both', -pady=>4); $fr -> Radiobutton(-text => 'chi(k)', @radio_args, -value => 'chi', ) -> grid(-row=>0, -column=>0, -padx=>2, -sticky=>'w'); $fr -> Radiobutton(-text => '|chi(R)|', @radio_args, -value => 'chir_mag',) -> grid(-row=>0, -column=>1, -padx=>2, -sticky=>'w'); $fr -> Radiobutton(-text => '|chi(q)|', @radio_args, -value => 'chiq_mag', ) -> grid(-row=>0, -column=>2, -padx=>2, -sticky=>'w'); $fr -> Radiobutton(-text => 'Re[chi(R)]', @radio_args, -value => 'chir_re', ) -> grid(-row=>1, -column=>1, -padx=>2, -sticky=>'w'); $fr -> Radiobutton(-text => 'Re[chi(q)]', @radio_args, -value => 'chiq_re', ) -> grid(-row=>1, -column=>2, -padx=>2, -sticky=>'w'); $fr -> Radiobutton(-text => 'Im[chi(R)]', @radio_args, -value => 'chir_im', ) -> grid(-row=>2, -column=>1, -padx=>2, -sticky=>'w'); $fr -> Radiobutton(-text => 'Im[chi(q)]', @radio_args, -value => 'chiq_im', ) -> grid(-row=>2, -column=>2, -padx=>2, -sticky=>'w'); $fr = $labframe -> Frame() -> pack(-side=>'top', -fill=>'x', -pady=>4, -padx=>4); $fr -> Radiobutton(-text =>"Use parameters from Athena project", -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -variable => \$ath_params{params}, -value => 'project' ) -> pack(-side =>'top', -anchor=>'w'); $fr -> Radiobutton(-text =>"Use default parameters", -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -variable => \$ath_params{params}, -value => 'default' ) -> pack(-side=>'top', -anchor=>'w'); $labframe -> Button(-text=>"Import these data", @button3_list, -command=>sub{ $ath->packForget; $current_canvas = ""; $edit_menu -> menu -> entryconfigure(13, -state=>'normal'); athena_import($hlist, $prjfile, $orig, $ath_params{params}); }) -> pack(-side=>'top', -fill=>'x', -pady=>10, -padx=>4); my @groups = (); my @group_lines = (); my $old_group = ""; my $line_number = 1; #foreach my $i (@athena_index) { foreach my $g (sort {$athena_group{$a}{index} <=> $athena_group{$b}{index}} keys(%athena_group)) { my $i = $athena_group{$g}{index}; my %args = athena_get_array($prjfile, $i, "args"); $args{label} =~ s{[\"\']}{}g; next unless ($args{is_xmu} or $args{is_chi}); $hlist -> add($i, -data=>$i); $hlist -> itemCreate($i, 0, -text=>$args{label}); $athena_group{$g}{hlist} = $i; }; $hlist -> anchorSet($athena_index[0]); $hlist -> selectionSet($athena_index[0]); athena_plot($hlist, $prjfile, \%athena_group); ## set_fit_button('fit'); }; ## This is, perhaps, a bit slow. It reads linearly through an athena ## project file until it finds the specified group, then it imports ## the requested array. ## arg 0 is the project file name ## arg 1 is the line in the file with that record (already found) ## arg 2 is one of: args x y stddev i0 sub athena_get_array { my ($prjfile, $index, $which) = @_; my $cpt = new Safe; my @array; my $prj = gzopen($prjfile, "rb") or die "could not open $prjfile as an Athena project\n"; ##open A, $prjfile; my $count = 0; my $found = 0; my $re = '@' . $which; my $line = q{}; ##foreach my $line (<A>) { while ($prj->gzreadline($line) > 0) { ++$count; $found = 1 if ($count == $index); next unless $found; last if ($line =~ /^\[record\]/); if ($line =~ /^$re/) { @ {$cpt->varglob('array')} = $cpt->reval( $line ); @array = @ {$cpt->varglob('array')}; last; }; }; $prj->gzclose(); ##close A; return @array; }; sub athena_plot { $top -> Busy; my $n = $_[0]->info('anchor'); my $i = $_[0]->info('data', $n); my $prjfile = $_[1]; my $r_athena_group = $_[2]; my $noplot = $_[3]; my $gname = "a___thena" ; if ($noplot) { $n = $r_athena_group->{$noplot}->{hlist}; $i = $_[0]->info('data', $n); $gname = "st___andard"; }; ## get the args hash my %args = athena_get_array($prjfile, $i, "args"); $args{fft_kw} ||= 2; ## get the x- and y-axis arrays my @x = athena_get_array($prjfile, $i, "x"); @x = map {$_ + $args{bkg_eshift}} @x; my @y = athena_get_array($prjfile, $i, "y"); my %clamp = ("None" => 0, "Slight" => 3, "Weak" => 6, "Medium" =>12, "Strong" => 24, "Rigid" => 96); my $title = $args{label}; $widgets{athena_selected} -> configure(-label=>"Header lines for " . $title); $widgets{athena_titles} -> delete(qw(1.0 end)); foreach my $l (@{$args{titles}}) { $widgets{athena_titles} -> insert('end', $l.$/); }; $paths{data0}->dispose("erase \@group $gname\n"); $paths{data0}->dispose("##\n## reading Athena record \"$title\" into group $gname:", $dmode); $paths{data0}->dispose("set \&status=0", $dmode); if ($args{is_xmu}) { Ifeffit::put_array($gname.".energy", \@x); Ifeffit::put_array($gname.".xmu", \@y); #Ifeffit::ifeffit("newplot($gname.energy, $gname.xmu)\n"); #print join(" ", %args), $/; #sleep 5; $args{bkg_clamp1} = $clamp{$args{bkg_clamp1}}; $args{bkg_clamp2} = $clamp{$args{bkg_clamp2}}; my $stan_string = q{}; if ($args{bkg_stan} ne 'None') { athena_plot($_[0], $_[1], $r_athena_group, $args{bkg_stan}); $stan_string = "k_std=st___andard.k, chi_std=st___andard.chi, "; ## need to remove background function from standard if standard ## is mu(E) data! }; my $spline = "$gname.energy, $gname.xmu, e0=$args{bkg_e0}, "; $spline .= "rbkg=$args{bkg_rbkg}, kmin=$args{bkg_spl1}, "; $spline .= "kmax=$args{bkg_spl2}, kweight=$args{bkg_kw}, "; $spline .= "dk=$args{bkg_dk}, kwindow=$args{bkg_win}, pre1=$args{bkg_pre1}, "; $spline .= "pre2=$args{bkg_pre2}, norm1=$args{bkg_nor1}, norm2=$args{bkg_nor2}, "; $spline .= "clamp1=$args{bkg_clamp1}, clamp2=$args{bkg_clamp2}, nclamp=5, "; $spline .= $stan_string; $spline .= "interp=quad)\n"; $spline = wrap("spline(", " ", $spline); ## remove the background and plot the data Echo("Removing background from Athena record \"$title\""); $paths{data0}->dispose($spline, $dmode); my $status = Ifeffit::get_scalar('&status'); $paths{data0}->dispose($spline, $dmode) if ($status > 1); #Ifeffit::ifeffit("newplot($gname.k, $gname.k*$gname.chi)\n"); #sleep 5; $paths{data0}->dispose("set \&status=0", $dmode); } else { Ifeffit::put_array("$gname.k", \@x); Ifeffit::put_array("$gname.chi", \@y); }; $top -> Unbusy, return if $noplot; my ($plot, $sp); ## plot this in k-space if ($ath_params{plot} eq 'chi') { my $ylabel = ""; SWITCH: { $ylabel = '\\gx(k)', last SWITCH if ($args{fft_kw} == 0); $ylabel = 'k\\gx(k) (\\A\\u-1\\d)', last SWITCH if ($args{fft_kw} == 1); $ylabel = 'k\\u' . $args{fft_kw} . '\\d\\gx(k) (\\A\\u-' . $args{fft_kw} . '\\d)'; }; $plot = "a___thena.k, a___thena.chi*a___thena.k**$args{fft_kw}, title=$title, "; $plot .= "xlabel=\"k (\\A\\u-1\\d)\", ylabel=\"$ylabel\", "; $plot .= "xmin=$plot_features{kmin}, xmax=$plot_features{kmax})\n"; $plot = wrap("newplot(", " ", $plot); $sp = 'k'; ## fft then plot this in R-space } elsif ($ath_params{plot} =~ /chir/) { my $ylabel = ''; SWITCH: { $ylabel = sprintf("|\\gx(R)| (\\A\\u-%s\\d)", $plot_features{kweight}+1), last SWITCH if ($ath_params{plot} =~ /mag$/); $ylabel = sprintf("Re[\\gx(R)] (\\A\\u-%s\\d)", $plot_features{kweight}+1), last SWITCH if ($ath_params{plot} =~ /re$/); $ylabel = sprintf("Im[\\gx(R)] (\\A\\u-%s\\d)", $plot_features{kweight}+1), last SWITCH if ($ath_params{plot} =~ /im$/); }; my $fft = "a___thena.chi, k=a___thena.k, kweight=$plot_features{kweight}, "; $fft .= "kmin=$args{fft_kmin}, kmax=$args{fft_kmax}, "; $fft .= "dk=$args{fft_dk}, kwindow=$args{fft_win})\n"; $fft = wrap("fftf(", " ", $fft); $paths{data0}->dispose($fft, $dmode); $plot = "a___thena.r, a___thena.$ath_params{plot}, title=$title, "; $plot .= "xlabel=\"R (\\A)\", ylabel=\"$ylabel\", style=lines, "; $plot .= "xmin=$plot_features{rmin}, xmax=$plot_features{rmax})\n"; $plot = wrap("newplot(", " ", $plot); $sp = 'R'; ## fft, bft, then plot this in q-space } else { my $ylabel = ''; SWITCH: { $ylabel = sprintf("|\\gx(q)| (\\A\\u-%s\\d)", $plot_features{kweight}), last SWITCH if ($ath_params{plot} =~ /mag$/); $ylabel = sprintf("Re[\\gx(q)] (\\A\\u-%s\\d)", $plot_features{kweight}), last SWITCH if ($ath_params{plot} =~ /re$/); $ylabel = sprintf("Im[\\gx(q)] (\\A\\u-%s\\d)", $plot_features{kweight}), last SWITCH if ($ath_params{plot} =~ /im$/); }; my $fft = "a___thena.chi, k=a___thena.k, kweight=$plot_features{kweight}, "; $fft .= "kmin=$args{fft_kmin}, kmax=$args{fft_kmax}, "; $fft .= "dk=$args{fft_dk}, kwindow=$args{fft_win})\n"; $fft = wrap("fftf(", " ", $fft); $paths{data0}->dispose($fft, $dmode); my $bft = "real=a___thena.chir_re, imag=a___thena.chir_im, "; $bft .= "rmin=$args{bft_rmin}, rmax=$args{bft_rmax}, "; $bft .= "dr=$args{bft_dr}, rwindow=$args{bft_win})\n"; $bft = wrap("fftr(", " ", $bft); $paths{data0}->dispose($bft, $dmode); $plot = "a___thena.q, a___thena.$ath_params{plot}, title=$title, "; $plot .= "xlabel=\"q (\\A\\u-1\\d)\", ylabel=\"$ylabel\", "; $plot .= "xmin=$plot_features{qmin}, xmax=$plot_features{qmax})\n"; $plot = wrap("newplot(", " ", $plot); $sp = 'q'; }; Echo("Plotting Athena record \"$title\""); $paths{data0}->dispose($plot, $dmode); Echo("This is Athena record \"$title\" plotted in $sp-space"); $top -> Unbusy; }; sub athena_import { my ($group, $response) = ("", "New"); my @data = &every_data; if ($#data or $paths{$paths{$current}->data}->get('file')) { my $message = "Do you wish to read in a new data file (that is, to do multiple data set fitting), or do you wish to change the current data file (that is, to apply this fitting model to a different data set) ?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: Reading data', -buttons => [qw/Change New Cancel/], -default_button => 'Change', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $response = $dialog->Show(); if ($response eq 'Cancel') { ## remove the index file my $indexname = File::Spec->catfile($project_folder, "tmp", "index"); unlink $indexname if (-e $indexname); $group = $list->info('anchor') || 'data0'; $current_canvas = ""; $list->see($group); $list->anchorSet($group); &display_properties(0); Echo("Import of Athena record aborted"); return; } elsif ($response eq 'Change') { Echo("Changing data ..."); } else { Echo("Importing new data ..."); }; }; $top->Busy; my $n = $_[0]->info('anchor'); my $line = $_[0]->info('data', $n); my $how_params = $_[3]; ## get the args hash my %args = athena_get_array($_[1], $line, "args"); $args{fft_kw} ||= 2; $args{label} =~ s{[\"\']}{}g; my $i = 1; my $erase = ""; foreach my $l (@{$args{titles}}) { Ifeffit::put_string("athena_title_$i",$l); $erase .= "erase \$athena_title_$i\n"; ++$i; }; (my $fname = $args{label}) =~ s/[.,:@&\/\\ ]/_/g; my $file = File::Spec->catfile($project_folder, "chi_data", $fname.".chi"); $paths{data0}->dispose("write_data(file=$file,\n a___thena.k, a___thena.chi, \$athena_title_*)", $dmode); if ($args{is_xmu}) { my $file = File::Spec->catfile($project_folder, "chi_data", $fname.".xmu"); $paths{data0}->dispose("write_data(file=$file,\n a___thena.energy, a___thena.xmu, \$athena_title_*)", $dmode); }; $group = ($response eq 'Change') ? read_data($paths{$current}->data, $file, 1) : read_data(0, $file, 1); if ($args{is_chi}) { $paths{$group} -> make(is_xmu=>0, is_chi=>1); } else { $paths{$group} -> make(is_xmu=>1, is_chi=>0); }; if ($how_params eq 'project') { # use project parameters Echo("Setting parameters to values from Athena project"); my $rmin = $args{bft_rmin}; ($rmin = $args{bkg_rbkg}) if ($args{bkg_rbkg} > $args{bft_rmin}); $paths{$group} -> make(kmin => $args{fft_kmin}, kmax => $args{fft_kmax}, dk => $args{fft_dk}, kwindow => $args{fft_win}, rmin => $rmin, rmax => $args{bft_rmax}, dr => $args{bft_dr}, rwindow => $args{bft_win}, lab => $args{label}, k1 => 0, k2 => 0, k3 => 0, fs_absorber => $args{bkg_z}, fs_edge => $args{fft_edge}, ); $paths{$group} -> make(k1 => 1) if ($config{data}{kweight} == 1); $paths{$group} -> make(k2 => 1) if ($config{data}{kweight} == 2); $paths{$group} -> make(k3 => 1) if ($config{data}{kweight} == 3); $paths{$group} -> make(k2 => 1) if not ( $paths{$group}->get('k1') or $paths{$group}->get('k2') or $paths{$group}->get('k3')); } elsif ($response eq 'Change') { # replacing data, maintain params Echo("Maintaining parameter values from previous data"); $paths{$group} -> make(lab => $args{label}); } else { # new data, use artemis defaults Echo("Setting parameters to Artemis default values"); $paths{$group} -> make(kmin => $config{data}{kmin}, kmax => $config{data}{kmax}, dk => $config{data}{dk}, k1 => ($config{data}{kweight} == 1), k2 => ($config{data}{kweight} == 2), k3 => ($config{data}{kweight} == 3), rmin => $config{data}{rmin}, rmax => $config{data}{rmax}, dr => $config{data}{dr}, kwindow => $config{data}{kwindow}, rwindow => $config{data}{rwindow}, lab => $args{label}, fs_absorber => $args{bkg_z}, fs_edge => $args{fft_edge}, ); # interpret the range parameters if ($paths{$group}->get('kmax') == 0) { $paths{$group}->make(kmax=>15); my ($epsk, $epsr, $suggest) = $paths{$group}->chi_noise; $suggest ||= 15; $paths{$group}->make(kmax=>$suggest); }; $paths{$group} -> fix_values(); }; ## parameters for the mu(E) tab if ($paths{$group}->get("is_xmu")) { foreach my $k (qw(e0 eshift kw rbkg dk pre1 pre2 nor1 nor2 spl1 spl2 slope int step fitted_step fixstep nc0 nc1 nc2 flatten stan clamp1 clamp2)) { $paths{$group} -> make("bkg_".$k => $args{"bkg_".$k}); }; $paths{$group} -> make(do_xmu=>1, is_xmu=>1); }; $list -> itemConfigure($group, 0, -text=>$args{label}); populate_op($group); $plot_features{kweight} = $args{fft_kw}; plot('r', 0); ##--bkg-- $widgets{data_notebook} -> raise('chi'); ##--bkg-- $widgets{data_notebook} -> pageconfigure('bkg', -state=>'normal') if $paths{$group}->get('is_xmu'); ## push the athena project onto the MRU list &push_mru($_[2], 1, "athena"); ## remove the index file my $indexname = File::Spec->catfile($project_folder, "tmp", "index"); unlink $indexname if (-e $indexname); ## clean up ifeffit $paths{$group}->dispose($erase, $dmode); $paths{$group}->dispose("erase \@group a___thena\n", $dmode); $top->Unbusy; project_state(0); Echo("Imported Athena record \"$args{label}\""); }; ## sub build_index { ## my $data_file = shift; ## my $index_file = shift; ## my $offset = 0; ## ## while (<$data_file>) { ## print $index_file pack("N", $offset); ## $offset = tell($data_file); ## } ## } ## ## # usage: line_with_index(*DATA_HANDLE, *INDEX_HANDLE, $LINE_NUMBER) ## # returns line or undef if LINE_NUMBER was out of range ## sub line_with_index { ## my $data_file = shift; ## my $index_file = shift; ## my $line_number = shift; ## ## my $size; # size of an index entry ## my $i_offset; # offset into the index of the entry ## my $entry; # index entry ## my $d_offset; # offset into the data file ## ## $size = length(pack("N", 0)); ## $i_offset = $size * ($line_number-1); ## seek($index_file, $i_offset, 0) or return; ## read($index_file, $entry, $size); ## $d_offset = unpack("N", $entry); ## seek($data_file, $d_offset, 0); ## return scalar(<$data_file>); ## } sub clear_athena { foreach my $k (qw(e0 eshift kw rbkg pre1 pre2 nor1 nor2 spl1 spl2 step)) { my $key = "bkg_".$k; $widgets{$key} -> configure(-validate=>'none'); $widgets{$key} -> delete(qw(0 end)); $widgets{$key} -> configure(-validate=>'key'); }; $temp{bkg_fixstep} = 0; $temp{bkg_flatten} = 1; $temp{bkg_clamp2} = 'None'; }; ## END OF THE ATHENA SUBSECTION ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/head.pl��������������������������������������������������������������0000644�0001750�0001750�00000260434�11332363065�016766� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2010 Bruce Ravel ## BEGIN { ## ## make sure the pgplot environment is sane... ## ## these defaults assume that the pgplot rpm was installed ## $ENV{PGPLOT_DIR} ||= '/usr/local/share/pgplot'; ## $ENV{PGPLOT_DEV} ||= '/XSERVE'; use Tk; die "Artemis requires Tk version 800.022 or later\n" if ($Tk::VERSION < 800.022); #require Ifeffit; #die "Artemis requires Ifeffit.pm version 1.2 or later\n" if ($Ifeffit::VERSION < 1.2); #import Ifeffit qw/ifeffit/; use Ifeffit qw(ifeffit get_array put_array); ifeffit("\&screen_echo = 0\n"); }; use strict; ## use diagnostics; ## The next line is not necessary when artemis is run as an ## interpretted script but PAR needs some help knowing which Tk ## modules to load. use Tk::widgets qw(Wm Derived Frame NoteBook Tree Bitmap Button Optionmenu Dialog DialogBox TextUndo TextUndoQuiet ROText Checkbutton Entry Label Radiobutton Scrollbar Canvas HList Pixmap ItemStyle Splashscreen Photo waitVariableX PathparamEntry Pane NumEntry NumEntryPlain FireButton LabFrame Pod Pod/Text Pod/Search Pod/Tree More Listbox FileSelect Menu BrowseEntry); ### wtf?!?! PerlApp needs this line: use Tk::DirTree; use Tk::Pod; use Tk::TextUndo; use Tk::TextUndoQuiet; ##use Tk::bindDump; use Ifeffit::Path; use Ifeffit::Parameter; use Ifeffit::ArtemisLog; use Ifeffit::Files; use Ifeffit::ParseFeff; ##my $absorption_exists = (eval "require Xray::Absorption"); use Xray::Absorption; use Cwd; use File::Basename; use File::Copy; use File::Path; use File::Compare; use Chemistry::Elements qw(get_symbol get_name get_Z); use Compress::Zlib; use Math::Round qw(round); use Text::Wrap; $Text::Wrap::columns = 65; use Text::ParseWords; use Digest::MD5 qw(md5_hex); use Data::Dumper; use Safe; use Fcntl; use Config::IniFiles; use Archive::Zip qw( :ERROR_CODES :CONSTANTS ); use Xray::Xtal; $Xray::Xtal::run_level = 3; use Xray::Atoms qw(build_cluster rcfile_name); use Xray::ATP; # qw(parse_atp); use Xray::Tk::SGB; my $STAR_Parser_exists = (eval "require STAR::Parser"); if ($STAR_Parser_exists) { import STAR::Parser; }; use constant PI => 3.14159265358979323844; use constant THIRD => 1/3; use constant TWOTH => 2/3; use constant EPSILON => 0.00001; use constant DELTA => 0.001; my $VERSION = "0.8.014"; my $is_windows = (($^O eq 'MSWin32') or ($^O eq 'cygwin')); my $mouse_over_cursor = 'mouse'; my $vstr = Ifeffit::Tools->vstr; if ($vstr < 1.02005) { my $mw = MainWindow->new(); $mw -> withdraw(); my $message = "This version of Artemis requires Ifeffit 1.2.5 or later. You can get the latest Ifeffit from http://cars.uchicago.edu/ifeffit. If you have recently upgraded Ifeffit, you should also rebuild Athena and Artemis. "; my $dialog = $mw -> Dialog(-bitmap => 'error', -text => $message, -title => 'Artemis: Exiting...', -buttons => [qw/OK/], -default_button => 'OK', -font => ($is_windows) ? "Helvetica 8 normal" : "Helvetica 12 normal", -popover => 'cursor'); my $response = $dialog->Show(); exit; }; unless (($VERSION eq $Ifeffit::Path::VERSION) and ($VERSION eq $Ifeffit::Parameter::VERSION) and ($VERSION eq $Ifeffit::ArtemisLog::VERSION)) { my $mw = MainWindow->new(); $mw -> withdraw(); my $message = "Artemis appears to be installed incorrectly. The main program and one or more of the Ifeffit/Path.pm, Ifeffit/Parameter.pm, and Ifeffit/ArtemisLog.pm modules have different version numbers. main program: $0 Path.pm: $INC{'Ifeffit/Path.pm'} Parameter.pm: $INC{'Ifeffit/Parameter.pm'} ArtemisLog.pm: $INC{'Ifeffit/ArtemisLog.pm'} "; my $dialog = $mw -> Dialog(-bitmap => 'error', -text => $message, -title => 'Artemis: Exiting...', -buttons => [qw/OK/], -default_button => 'OK', -font => ($is_windows) ? "Helvetica 8 normal" : "Helvetica 12 normal", -popover => 'cursor'); my $response = $dialog->Show(); exit; }; my $About = "Artemis $VERSION (c) 2002-2008 Bruce Ravel <bravel\@anl.gov> -- NO WARRANTY -- see license for details"; my $About_Ifeffit = "Using Ifeffit ".Ifeffit::get_string("\$&build"); $About_Ifeffit =~ s{\s+}{ }g; ## family???? my $setup = Ifeffit::Path -> new(type=>'data'); ## ============================================================================ ## ============================================================================ ## Define are some global variables use vars qw(%notecard %notes %labels %props); my $is_osx = ($^O eq 'darwin'); my ($n_gsd, $n_feff, $n_data) = (0, 0, 0); ## my (@gsd_choice, @gsd_name, @gsd_name_widget, @gsd_mathexp, ## @gsd_button, @gsd_updated); my @gds_regex = (); my @gds = (); my @bad_params = (); my %gds_styles = (); my %gds_selected = (which=>0, name=>"", mathexp=>"", type=>"", showing=>"edit"); my %intrp_styles = (); my @atoms = (); my %atoms_styles = (); my $current_data_dir = ''; my $current = ''; my $current_file = ''; my $project_name = ''; my $project_folder = ''; my $project_saved = 1; my $autosave_filename = ""; my $parameters_changed = 0; my @athena_fh = (); my ($sgb, $fefftabs, %feffcard); my @done = (" done!", 1); ##my @echo_history = (); my @rename_buffer; my $generic_name = "artemis.stuff"; my $last_plot = ''; my %fit = (index=>1, count=>0, count_full=>0, new=>1, label=>"", comment=>"", fom=>0); ## (stack, start, offset, invert, indicator, indicators...) my @extra = (0,0,0,0,0, ""); my (%paths, %widgets, %grab, $list, %atoms_params, %log_params, %ath_params); #, %apa_params); ## this regex matches the Ifeffit::Path object types that are not plotted my $no_plot_regex = '(feff\d+|gsd|journal)'; ## all the functions in ifeffit ## (insert (make-regexp '("abs" "min" "max" "sign" "sqrt" "exp" "log" ## "ln" "log10" "sin" "cos" "tan" "asin" "acos" ## "atan" "sinh" "tanh" "coth" "gamma" "loggamma" ## "erf" "erfc" "gauss" "loren" "pvoight" "debye" ## "eins" "npts" "ceil" "floor" "vsum" "vprod" ## "indarr" "ones" "zeros" "range" "deriv" "penalty" ## "smooth" "interp" "qinterp" "splint" "eins" "debye"))) my $function_regex = "a(bs|cos|sin|tan)|c(eil|o(s|th))|" . "de(bye|riv)|e(ins|rfc?|xp)|floor|ga(mma|uss)|" . "in(darr|terp)|l(n|o(g(|10|gamma)|ren))|m(ax|in)|" . "npts|ones|p(enalty|voight)|qinterp|r(ange|ebin)|" . "s(i(gn|nh?)|mooth|plint|qrt)|" . "tanh?|v(prod|sum)|zeros"; my %limits = ( # Ifeffit's limits on things paths_per_set => Ifeffit::get_scalar('&max_paths') || 100, total_paths => Ifeffit::get_scalar('&max_paths') || 100, variables => Ifeffit::get_scalar('&max_varys') || 128, spline_knots => 32, data_sets => Ifeffit::get_scalar('&max_data_sets') || 16, output_columns => Ifeffit::get_scalar('&max_output_cols') || 16, ); --$limits{output_columns}; ## one less than its actual value since ## the first column will always be the abscissa my $dmode = 5; ## ==== DEBUG ===== ## $dmode += 16; ## ==== DEBUG ===== my $debug_menu = 0; my $debug_file_path = 0; use vars qw($top); $top = MainWindow->new(-class=>'horae'); $top -> withdraw; $top -> optionAdd('*font', 'Helvetica 14 bold'); $top -> optionAdd('*font', 'Helvetica 9 bold'); my $splash_background = 'antiquewhite3'; my $splash = $top->Splashscreen(); my $splash_image = $top -> Photo(-file => $setup -> find('artemis', 'logo')); $splash -> Label(-image=>$splash_image, -background => $splash_background) -> pack(qw/-fill both -expand 1 -padx 0 -pady 0 -side left/); my $splash_frame = $splash -> Frame(-background => $splash_background,) -> pack(qw/-fill both -expand 1 -padx 0 -pady 0 -side right/); $splash_frame -> Label(-text => "Artemis\nversion $VERSION", -background => $splash_background, -width => 22, -font => 'Helvetica 14 bold',) -> pack(qw/-fill both -expand 1/); my $splash_status = $splash_frame -> Label(-text => q{}, -background => $splash_background, -font => 'Helvetica 9 bold', -justify => 'left', -borderwidth=> 2, -relief => 'ridge') -> pack(-anchor=>'w', -fill=>'x'); $splash -> Splash; $top -> update; ## --------------------------------------------------------------------- ## add document location to the Pod path Tk::Pod->Dir($setup -> find('artemis', 'doc')); ## ============================================================================ ## ============================================================================ ## read configuration files: splash_message("Importing configuration files"); ## check to see if config and mru files from 0.6.001 or earlier are ## around and convert to new location. &convert_config_files; my (%plot_features, $screen, @clist, %header, @op_text); my $dummy_rcfile = $setup -> find('artemis', 'rc_dummy'); open I, ">".$dummy_rcfile; print I "[meta]\ndummy_parameter=1\n"; close I; my $system_rcfile = $setup -> find('artemis', 'rc_sys'); my $personal_rcfile = $setup -> find('artemis', 'rc_personal'); my $personal_version = $setup -> find('artemis', 'version_marker'); ## config values hardwired in the code my %default_config; tie %default_config, 'Config::IniFiles', (); ($screen, @clist) = &default_rc(\%default_config); # set defaults my $default_config_ref = tied %default_config; $default_config_ref -> SetFileName($dummy_rcfile); ## system-wide rc file (but check to see that it exists... my %system_config; tie %system_config, 'Config::IniFiles', (-file=>$system_rcfile, -import=>$default_config_ref) if -e $system_rcfile;; ## if the user does not have a personal rc file, create one if ((! -e $personal_rcfile) or (-z $personal_rcfile)) { open I, ">".$personal_rcfile; print I "[meta]\ndummy_parameter=1\n"; close I; } ## if the user does not have a personal rc file, create one if (! -e $personal_version) { open V, ">".$personal_version; print V ""; close V; open I, ">".$personal_rcfile; print I "[general]\ndummy_parameter=1\n"; close I; }; my %config; if (-e $system_rcfile) { # import system-wide file if it exists my $system_config_ref = tied %system_config; $system_config_ref -> WriteConfig($dummy_rcfile); tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$system_config_ref ); unless (tied %config) { # crude hack to deal with improper rcfile open I, ">".$personal_rcfile; print I "[meta]\ndummy_parameter=1\n"; close I; tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$system_config_ref ); }; } else { # else import the default tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$default_config_ref); unless (tied %config) { open I, ">".$personal_rcfile; print I "[meta]\ndummy_parameter=1\n"; close I; tie %config, 'Config::IniFiles', (-file=>$personal_rcfile, -import=>$default_config_ref ); }; }; delete $config{general}{dummy_parameter}; my $config_ref = tied %config; $config_ref -> WriteConfig($personal_rcfile); unlink $dummy_rcfile; foreach my $fonttype (keys %{ $config{fonts} }) { $top -> optionAdd('*font', $config{fonts}{$fonttype}); }; $top -> optionAdd('*font', $config{fonts}{med}); ## --------------------------------------------------------------------- ## several things that need to be set now that the config file has ## been read if ($is_windows) { ($config{colors}{check} = 'red2') if ($config{colors}{check} eq 'red4'); }; ## this fixes a scalar name collision in ifeffit introduced along with ## the reading of Athena projects and the performing of splines in ## Artemis. ($config{autoparams}{e0} = 'enot') if ($config{autoparams}{e0} eq 'e0'); ($config{autoparams}{e0} = 'delr') if ($config{autoparams}{delr} eq 'dr'); map { $plot_features{$_} = $config{plot}{$_}} (keys %{$config{plot}}); $plot_features{rmax_out} = $config{plot}{rmax_out} || 10; $plot_features{bkg} = 0; $plot_features{res} = 0; Ifeffit::put_scalar('&plot_key_x', $config{plot}{key_x}); Ifeffit::put_scalar('&plot_key_y0', $config{plot}{'key_y'}); Ifeffit::put_scalar('&plot_key_dy', $config{plot}{key_dy}); ## $config{general}{workspace} =~ s/\~/$ENV{HOME}/; ##$config{general}{query_save} = 0; ## choose the absorption tables for Atoms ##($absorption_exists) and eval "Xray::Absorption -> load($config{atoms}{absorption_tables})"; Xray::Absorption -> load($config{atoms}{absorption_tables}); ## default log type my @log_type = set_log_style($config{log}{style}); splash_message("Making stash directory"); ## establish stash directory &Ifeffit::Tools::initialize_horae_space; ## my $stash_dir = $config{general}{workspace} || $Ifeffit::Tools::horae_stash_dir; my $stash_dir = $Ifeffit::Tools::horae_stash_dir; my $trapfile = File::Spec->catfile($stash_dir, "ARTEMIS.TRAP"); ## --------------------------------------------------------------------- ## ============================================================================ ## ============================================================================ ## open and read most recently used (MRU) file splash_message("Importing recent files list"); my $mrufile = $setup -> find('artemis', 'mru'); # touch an empty file if needed unless (-e $mrufile) {open M, ">".$mrufile; print M "[mru]\n"; close M}; my %mru; tie %mru, 'Config::IniFiles', ( -file => $mrufile ); foreach my $i (1 .. $config{general}{mru_limit}) { exists $mru{mru}{$i} or ($mru{mru}{$i} = ""); }; $current_data_dir = $mru{config}{last_working_directory} if ($config{general}{remember_cwd}); ## ============================================================================ splash_message("Setting up context help and hints"); ## ============================================================================ ## click help text strings my %click_help = (## guess, set, def 'Param. name' => "The names of fixed and varied parameters for use in math expressions", 'Math expression' => "Math expressions used to evaluate path parameters, establish constraints, and build fitting models", 'Grab best fit' => "Click on these buttons to insert the best fit values after a fit is finished", ## operational parameters 'Titles' => "User-supplied, editable commentary about these data", 'Data file' => "Name of the project data file containing these chi(k) data.", 'k-range' => "The range of the fit or the Fourier transform in k space (this should cover the range of reliable data)", 'Data controls' => "Variables which control how these data are used in the fit. The include and plot buttons are only relevant to a multiple data set fit.", 'Fit k-weights' => "Weighting factor for chi(k) used in the fit for these data. (You may fit using 1 or more k-weightings.)", 'Fourier and fit parameters' => "Parameters which determine how the Fourier transforms are made and the range over which the fit is made.", 'Other parameters' => "Other parameters controlling details of the fit to these data.", 'dk' => "Width of the Fourier transform window sill in k space (this is typicaly a one to a few inverse Angstroms)", 'k window' => "Functional form of the Fourier transform window in k space", 'R-range' => "The range of the fit or the Fourier transform in R space (this should cover the peaks you wish to include in your fit)", 'dr' => "Width of the Fourier transform window sill in R space (typical values are between 0 to 1)", 'R window' => "Functional form of the Fourier transform window in R space", 'Fitting space' => "Data space in which to perform the minimization (the authors of Ifeffit and Artemis prefer R space)", 'Path to use for phase corrections' => "Correct Fourier transforms by the full phase shift of the chosen path", 'Phase corrected Fourier transforms' => "Correct Fourier transforms by the phase shift of the central atom", 'elem' => 'The element of the absorber, needed for phase correctioned FTs', 'edge' => 'The absorbtion edge of these data, needed for phase correctioned FTs', 'Epsilon' => "Explicitly specify the measurement uncertainty (in k) (useful for weighting components of a multi-data set fit)", 'Minimum reported correlation' => "Smallest value of correlation between variables to report once the fit is finished (0.25 to 0.5 are sensible)", ## Feff calculation 'Interpretation of the FEFF calculation' => "A schematic representation of the paths from a FEFF run (try right-clicking in different places in the box)", 'Core' => "Use these buttons to select the central atom", 'El.' => "Specify the two-letter atomic symbols of each atom in this column (leave the element blank to skip this site)", "X" => "Specify the x-axis coordinate of each atom in this column", "Y" => "Specify the y-axis coordinate of each atom in this column", "Z" => "Specify the z-axis coordinate of each atom in this column", "Tag" => "Specify a site-specific tag for each atom in this column", "Occ." => "Set the occupancy of each site between 0 and 100% (not used in the feff.inp atom list!!)", "Cluster size" => "Enter the radial extent of the cluster of atoms to write to the feff.inp file", "Shift vector" => "Insert the shift vector values here if this is a space group that needs one", "Space group" => "Enter the symbol of your space group (Hermann-Maguin, Schoenflies, and index number are all ok)", "Edge" => "Select the absorption edge to be used in the Feff calculation", "A" => "Enter the a lattice constant of the unit cell", "B" => "Enter the a lattice constant of the unit cell", "C" => "Enter the a lattice constant of the unit cell", "Alpha" => "Enter the alpha angle of the unit cell (alpha is the angle between b and c)", "Beta" => "Enter the beta angle of the unit cell (beta is the angle between a and c)", "Gamma" => "Enter the gamma angle of the unit cell (gamma is the angle between a and b)", ## paths 'FEFF calculation' => "The Feff calculation that this path is a part of", 'feff:' => "The path and name of the feffNNNN.dat file", 'label:' => "User-defined text used to describe this path", 'N:' => "The degeneracy of this path (this must be a number and cannot be a variable)", 'S02:' => "A math expression describing all amplitude terms other than degeneracy for this path", 'E0:' => "A math expression defining the energy shift for this path", 'delE0:' => "A math expression defining the energy shift for this path", 'delR:' => "A math expression defining the change in path length relative to R_effective for this path", 'sigma^2:' => "A math expression defining the relative mean square displacement about R_effective for this path", 'Ei:' => "A math expression for the additional broadening this path, in eV", '3rd:' => "A math expression defining the third cumulant for this path", '4th:' => "A math expression defining the fourth cumulant for this path", 'dphase:' => "An math expression defining a constant phase offset (useful for DAFS data)", 'k_array:' => "An array modifying the k-axis of this path (use with care!)", 'phase_array:' => "An array-valued math expression for an additional phase shift (use with care!)", 'amp_array:' => "An array-valued math expression for an amplitude correction (use with care!)", ## histogram 'Path list entry' => "The text template for the list entries of each bin the histogram", 'Position column' => "The text column containing the bin positions.", 'Height column' => "The text column containing the bin heights.", 'null' => "???", ); $click_help{'Path to FEFF:'} = $click_help{'Path to FEFF calculation'}; ## ============================================================================ ## ============================================================================ ## command completion in the ifeffit buffer use Text::Abbrev; my %abbrevs = abbrev qw(chi_noise color comment cursor def echo erase exit feffit ff2chi fftf fftr findee guess history load macro minimize newplot path pause plot pre_edge print quit read_data rename reset restore save set show spline sync write_data zoom @all @arrays @commands @group @macros @path @scalars @strings @variables ); ## ============================================================================ ## ============================================================================ ## read hints file and initialize hints my $hint_file = $setup -> find('artemis', 'hints'); my @hints = (); my ($hint_n, $hint_x); if (-e $hint_file) { open HINT, $hint_file or die "could not open hint file $hint_file for reading\n"; while (<HINT>) { next if (/^\s*($|\#)/); chomp; push @hints, $_; }; srand; $hint_x = $#hints; $hint_n = int(rand $hint_x); close HINT; }; ## ============================================================================ ## ============================================================================ ## begin drawing main window, initialize splash screen, and establish ## key bindings $top -> setPalette(foreground => $config{colors}{foreground}, background => $config{colors}{background}, activeBackground => $config{colors}{activebackground}, disabledForeground => $config{colors}{disabledforeground}, disabledBackground => $config{colors}{background}, highlightColor => $config{colors}{button}, -highlightthickness => 2, -font => $config{fonts}{med}, ); $top -> protocol(WM_DELETE_WINDOW => \&quit_artemis); $top -> title('Artemis'); $top -> iconname('Artemis'); #my $iconbitmap = $setup -> find('artemis', 'xbm'); #$top -> iconbitmap('@'.$iconbitmap); my $iconimage = $top -> Photo(-file => $setup -> find('artemis', 'xpm')); $top -> iconimage($iconimage); splash_message("Setting up key bindings"); my $multikey = ""; $top -> bind('<Control-a>' => \&select_all); $top -> bind('<Control-d>' => \&keyboard_d); $top -> bind('<Control-e>' => \&keyboard_e); $top -> bind('<Control-g>' => \&keyboard_g); $top -> bind('<Control-h>' => \&show_hint); $top -> bind('<Control-i>' => \&import_atoms); $top -> bind('<Control-j>' => \&keyboard_down); $top -> bind('<Alt-j>' => \&keyboard_alt_j); $top -> bind('<Control-k>' => \&keyboard_up); $top -> bind('<Alt-k>' => \&keyboard_alt_k); $top -> bind('<Control-l>' => sub{$list->focus}); $top -> bind('<Control-m>' => sub{pod_display("artemis.pod")}); $top -> bind('<Control-n>' => \&rename_this); $top -> bind('<Control-o>' => \&open_file); $top -> bind('<Control-p>' => sub{ if ($is_windows) { Error("Print from the plot window instead."); } else { &replot('print') }}); $top -> bind('<Control-q>' => \&quit_artemis); $top -> bind('<Control-r>' => sub{&read_feff(0)}); $top -> bind('<Control-s>' => sub{&save_project(0,0)}); $top -> bind('<Control-t>' => sub { ($current =~ /feff\d+\.\d+$/) ? $widgets{path_include} -> invoke() : Echo('Control-t toggles a path for including in the fit.'); }); $top -> bind('<Control-u>' => \&deselect_all); ##$top -> bind('<Control-w>' => sub{generate_script(0)}); $top -> bind('<Control-w>' => sub { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Save this project before closing?.", -title => 'Artemis: Question...', -buttons => ['Save', 'Just close it', 'Cancel'], -default_button => 'Save', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not closing project."), return if $response eq 'Cancel'; save_project(0,0) if $response eq 'Save'; delete_project(0); Echo("Closed project"); }); $top -> bind('<Control-y>' => \&gds2_keyboard_type); $top -> bind('<Control-period>' => \&cursor); $top -> bind('<Control-semicolon>' => \&keyboard_plot); $top -> bind('<Control-equal>' => \&zoom); $top -> bind('<Control-minus>' => sub{&replot('replot')}); $top -> bind('<Shift-Alt-d>' => \&dump_paths); ## top level widget for displaying verious interactions my $update = $top -> Toplevel(-class=>'horae'); $update -> withdraw; $update -> protocol(WM_DELETE_WINDOW => sub{$update->withdraw}); #$update -> iconbitmap('@'.$iconbitmap); $update -> iconimage($iconimage); my $notebook = $update -> NoteBook(-backpagecolor=>$config{colors}{background}, -inactivebackground=>$config{colors}{inactivebackground},); $top -> bind('<Control-Key-1>' => sub{raise_palette('ifeffit') } ); $top -> bind('<Control-Key-2>' => sub{raise_palette('results') } ); $top -> bind('<Control-Key-3>' => sub{raise_palette('files') } ); $top -> bind('<Control-Key-4>' => sub{raise_palette('messages') } ); $top -> bind('<Control-Key-5>' => sub{raise_palette('echo') } ); $top -> bind('<Control-Key-6>' => sub{raise_palette('journal') } ); $top -> bind('<Control-Key-7>' => sub{raise_palette('properties')} ); ## $top -> bind('<Control-e>' => sub{print "doing something bad ... \n"; ## &foo; ## }); ## ============================================================================ ## ============================================================================ ## arrays of commonly used widget arguments my @button_list = (-foreground => $config{colors}{activebackground}, -activeforeground => $config{colors}{activebackground}, -background => $config{colors}{button}, -activebackground => $config{colors}{activebutton}, -font => $config{fonts}{bold},); my @button2_list = (-foreground => $config{colors}{button}, -activeforeground => $config{colors}{button}, -background => $config{colors}{background}, -activebackground => $config{colors}{activebackground}, -font => $config{fonts}{smbold},); my @button3_list = (-foreground => $config{colors}{button}, -activeforeground => $config{colors}{button}, -background => $config{colors}{background2}, -activebackground => $config{colors}{activebackground2}); my @fitbutton_list = (-foreground => $config{colors}{activebackground}, -activeforeground => $config{colors}{activebackground}, -background => $config{colors}{fitbutton}, -activebackground => $config{colors}{activefitbutton}, -font => $config{fonts}{bold},); my @menu_args = (-foreground => $config{colors}{foreground}, -background => $config{colors}{background}, -activeforeground => $config{colors}{activebutton}, ); #-font => $config{fonts}{small}, ); my @menu_header_args = (-foreground =>'grey20', -activeforeground =>'grey20', -font =>$config{fonts}{smbold}, ); my @title = (-fill => $config{colors}{activehighlightcolor}, -font => $config{fonts}{bignbold}); my @title2 = (-foreground => $config{colors}{activehighlightcolor}, -font => $config{fonts}{bignbold}); my @window_size = (-width => $config{geometry}{main_width}.'c', -height => $config{geometry}{main_height}.'c'); ## ============================================================================ ## ============================================================================ ## menubar ## my $menubar = $top -> Frame(-relief=>'ridge', -borderwidth=>2) ## -> pack(-side=>"top", -anchor=>'nw', -fill=>'x'); splash_message("Creating projectbar and menus"); $top -> configure(-menu=> my $menubar = $top->Menu(-relief=>'ridge')); ## ============================================================================ ## ============================================================================ ## projectbar my $projectbar = $top -> Frame(-relief=>'flat', -borderwidth=>2); $projectbar -> Label(-text=>'Current project: ', -font=>$config{fonts}{bold}, -foreground=>$config{colors}{button}) -> pack(-side=>'left', -padx=>4); my $project_label; if ($config{general}{projectbar} eq 'file') { $project_label = $projectbar -> Label(-textvariable => \$project_name, -font => $config{fonts}{med}, -relief => 'flat', -anchor => 'e') -> pack(-side=>'left'); } elsif ($config{general}{projectbar} eq 'title') { $project_label = $projectbar -> Label(-textvariable => \$props{'Project title'}, -font => $config{fonts}{med}, -relief => 'flat', -anchor => 'e') -> pack(-side=>'left'); }; $widgets{project_modified} = $projectbar -> Label(-text=>'', -width=>9, -relief=>'groove', -font=>$config{fonts}{small},) -> pack(-side=>'right', -padx=>2); my @hilite = (-foreground => $config{colors}{highlightcolor}, -background => $config{colors}{activebackground}, -cursor => $mouse_over_cursor,); my @normal = (-foreground => $config{colors}{foreground}, -background => $config{colors}{background}); $widgets{project_modified} -> bind("<ButtonPress-1>", sub{&save_project(0,0) unless $project_saved}); $widgets{project_modified} -> bind("<ButtonPress-2>", sub{&save_project(0,0) unless $project_saved}); $widgets{project_modified} -> bind("<ButtonPress-3>", sub{&save_project(0,0) unless $project_saved}); $widgets{project_modified} -> bind("<Any-Enter>", sub{$widgets{project_modified}->configure(@hilite) unless $project_saved}); $widgets{project_modified} -> bind("<Any-Leave>", sub{$widgets{project_modified}->configure(@normal)}); $projectbar -> pack(-side=>"top", -anchor=>'nw', -fill=>'x') unless ($config{general}{projectbar} eq 'none'); ## ============================================================================ ## ============================================================================ ## File menu my $save_index = 10; # data all_paths (+1) selected (+3) my $file_menu = $menubar -> cascade(-label=>'~File', @menu_args, -menuitems=>[[ command => 'Open file', -accelerator => 'Ctrl-o', -command => \&open_file], [ cascade => 'Recent files', -tearoff=>0, -menuitems=>[]], [ cascade => 'Project data', -tearoff=>0, -menuitems => [ [ command => 'Import project data', @menu_args, -command => sub{dispatch_read_data(0, "", 1)}], ##-command => sub{dispatch_read_data($paths{$current}->data, "", 1)}], [ command => 'Transfer many data files', @menu_args, -command => \&bulk_data], ]], "-", [ command =>'Convert a feffit input file', -state => ($config{general}{import_feffit}) ? 'normal' : 'disabled', -command=>\&feffit_convert_input], "-", [ command =>'Save project', -accelerator => 'Ctrl-s', -command => [\&save_project, 0, 0]], [ command =>'Save project as ...', -command => [\&save_project, 1, 0]], "-", [ cascade => 'Save data as ...', -tearoff=>0, -state =>'disabled', -menuitems => [[ command=>'chi(k)', @menu_args, -command=>[\&save_data, 'data', 'k']], [ command=>'chi(R)', @menu_args, -command=>[\&save_data, 'data', 'r']], [ command=>'chi(q)', @menu_args, -command=>[\&save_data, 'data', 'q']]] ], [ cascade => 'Save fit as ...', -tearoff=>0, -state =>'disabled', -menuitems => [[ command=>'chi(k)', @menu_args, -command=>[\&save_fit, 'fit', 'k']], [ command=>'chi(R)', @menu_args, -command=>[\&save_fit, 'fit', 'r']], [ command=>'chi(q)', @menu_args, -command=>[\&save_fit, 'fit', 'q']]] ], [ cascade => 'Save background as ...', -tearoff=>0, -state =>'disabled', -menuitems => [[ command=>'chi(k)', @menu_args, -command=>[\&save_fit, 'bkg', 'k']], [ command=>'chi(R)', @menu_args, -command=>[\&save_fit, 'bkg', 'r']], [ command=>'chi(q)', @menu_args, -command=>[\&save_fit, 'bkg', 'q']]] ], [ cascade => 'Save residual as ...', -tearoff=>0, -state =>'disabled', -menuitems => [[ command=>'chi(k)', @menu_args, -command=>[\&save_fit, 'res', 'k']], [ command=>'chi(R)', @menu_args, -command=>[\&save_fit, 'res', 'r']], [ command=>'chi(q)', @menu_args, -command=>[\&save_fit, 'res', 'q']]] ], [ cascade => 'Save ALL paths as ...', -tearoff=>0, -state =>'disabled', -menuitems => [[ command=>'chi(k)', @menu_args, -command=>[\&save_all_paths, 'k']], [ command=>'chi(R)', @menu_args, -command=>[\&save_all_paths, 'R']], [ command=>'chi(q)', @menu_args, -command=>[\&save_all_paths, 'q']]] ], "-", [cascade => "Save selected groups as", -tearoff=>0, -state =>'disabled', -menuitems=>[ [ command=>"chi(k)", @menu_args, -command=>[\&save_selected, 'k']], [ command=>"k*chi(k)", @menu_args, -command=>[\&save_selected, 'k1']], [ command=>"k^2*chi(k)", @menu_args, -command=>[\&save_selected, 'k2']], [ command=>"k^3*chi(k)", @menu_args, -command=>[\&save_selected, 'k3']], "-", [ command=>"|chi(R)|", @menu_args, -command=>[\&save_selected, 'rm']], [ command=>"Re[chi(R)]", @menu_args, -command=>[\&save_selected, 'rr']], [ command=>"Im[chi(R)]", @menu_args, -command=>[\&save_selected, 'ri']], "-", [ command=>"|chi(q)|", @menu_args, -command=>[\&save_selected, 'qm']], [ command=>"Re[chi(q)]", @menu_args, -command=>[\&save_selected, 'qr']], [ command=>"Im[chi(q)]", @menu_args, -command=>[\&save_selected, 'qi']], ]], "-", [ command =>'Close project', -accelerator => 'Crtl-w', -command => sub { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "Save this project before closing?.", -title => 'Artemis: Question...', -buttons => ['Save', 'Just close it', 'Cancel'], -default_button => 'Save', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Not closing project"), return if $response eq 'Cancel'; save_project(0,0) if $response eq 'Save'; delete_project(0); Echo("Closed project."); }], [ command =>'Quit', -accelerator => 'Ctrl-q', -command=>\&quit_artemis] ]); # -> pack(-side=>'left'); ## ============================================================================ ## ============================================================================ ## edit menu my $edit_menu = $menubar -> cascade(-label=>'~Edit', @menu_args, -menuitems=>[ [ command => "Write Ifeffit script", -command => [\&generate_script, 0]], "-", [ command => "Display Ifeffit buffer", -accelerator => 'Ctrl-1', -command => sub{raise_palette('ifeffit');}], [ command => "Display fit results", -accelerator => 'Ctrl-2', -command => sub{raise_palette('results');}], [ command => "View files", -accelerator => 'Ctrl-3', -command => sub{raise_palette('files');}], [ command => "View messages", -accelerator => 'Ctrl-4', -command => sub{raise_palette('messages');}], [ command => "Display echo buffer", -accelerator => 'Ctrl-5', -command => sub{raise_palette('echo');}], [ command => "Write in journal", -accelerator => 'Ctrl-6', -command => sub{raise_palette('journal');}], [ command => "Edit project properties", -accelerator => 'Ctrl-7', -command => sub{raise_palette('properties');}], "-", [ command => "Compact project", -command => \&compactify_project], "-", [ command => 'Edit preferences', -command => \&prefs], ]); # -> pack(-side=>'left'); ## ============================================================================ ## ============================================================================ ## show menu ## my $show_menu = $menubar -> cascade(-label=>'Show', @menu_args,); ## # -> pack(-side=>'left'); ## $show_menu -> AddItems([ command=>"Show groups", ## -command=>[\&show_things, 'groups']], ## #[ command=>"Show paths", ## # -command=>[\&show_things, 'paths']], ## [ command=>'Show this path', -state=>'disabled', ## -command=>\&show_path], ## [ command=>"Show variables", ## -command=>[\&show_things, 'variables']], ## [ command=>"Show def variables", ## -command=>[\&show_defs]], ## [ command=>"Show scalars", ## -command=>[\&show_things, 'scalars']], ## [ command=>"Show arrays", ## -command=>[\&show_things, 'arrays']], ## [ command=>"Show strings", ## -command=>[\&show_things, 'strings']], ## #[ command=>"Show all", ## # -command=>[\&show_things, 'all']], ## "-", ## [ command=>"Show project folder", ## -command=>sub{Echo("Project folder: $project_folder")}], ## ); ## ## ## vertical separator ## $menubar -> Frame(-width=>2, -borderwidth=>2, -relief=>'sunken') -> ## pack(-side=>'left', -fill=>'y', -pady=>2); $menubar -> separator; ## ============================================================================ ## ============================================================================ ## gsd menu my $gsd_menu = $menubar -> cascade(-label=>'~GDS', @menu_args, -menuitems=>[[ command => 'Grab all best fit values', -command => \&grab_all_best_fits], [ command => 'Annotate selected parameter', -command => \&gds2_annotation], [ command => 'Locate parameter', -command => \&gds2_locate], [ command => 'Show all parameters', -command => \&gds2_show], [ command => 'Reset all variables', -command => \&reset_all_variables], [ command => 'Convert all guesses to sets', -command => \&gds2_guess_to_set], [ command => 'Discard all variables', -command => \&clear_all_variables], "-", [ command => 'Highlight parameters matching ...', -command => \&gds2_highlight], [ command => 'Clear parameter highlights', -command => \&gds2_clear_highlights], "-", [ command => 'Import variables from text file', -command => \&gds2_import_text], [ command => 'Export variables to text file', -command => \&gds2_export_text], "-", [ command => 'How many independent points?', -command => \&nidp], [ cascade => 'Quick help', -tearoff => 0, -menuitems => [ [ command => 'guess', -command => [\&Echo, "Guesses are varied to best fit the data; math expressions are written in terms of them"]], [ command => 'def', -command => [\&Echo, "A def parameter's math expression is stored and updated througout a fit"]], [ command => 'set', -command => [\&Echo, "A set parameter is a math expression which is evaluated at the time of definition"]], [ command => 'skip', -command => [\&Echo, "A skip parameter is ignored by Artemis but retained in the project"]], [ command => 'restrain', -command => [\&Echo, "A restrain parameter is a math expression which is evaluated and added to chi-square during the fit"]], [ command => 'after', -command => [\&Echo, "An after parameter is a math expression which is evaluated after the fit and written to the log"]], ]], ]); # -> pack(-side=>'left'); ## ============================================================================ ## ============================================================================ ## data menu my $data_menu = $menubar -> cascade(-label=>'~Data', @menu_args, -menuitems=>[[ command => 'Fit', -command => [\&generate_script, 1]], ##[ cascade => "Sum of paths (this data set) ...", -tearoff=>0, ## -menuitems=>[[ command => 'All inlcuded paths', @menu_args, ## -command => [\&generate_script, 2]], ## [ command => 'Selected & included paths', @menu_args, ## -command => [\&generate_script, 2, 'selected, included']], ## [ command => 'All selected paths', @menu_args, ## -command => [\&generate_script, 2, 'all selected']], ## ]], ##[ command => 'Automated first shell fit', ## -state => 'disabled', ## -command => [\&firstshell, 1]], [ command => 'Save background subtracted as chi(k)', -command => \&save_bkgsub_data, -state => 'disabled',], [ command => 'Make difference spectra using selected paths', -command => \&make_difference_spectrum], "-", [ cascade => 'Clone a FEFF calculation ...', -tearoff => 0, -menuitems =>[ [ command => 'link', -command => [\&clone_feff, 'link']], [ command => 'copy', -command => [\&clone_feff, 'copy']], ]], #[ command => 'Change this data file', # -command => \&renew_data], #dispatch_read_data], [ command => 'Rename these data', -accelerator=>'Ctrl-n', -command => \&rename_data], [ command => 'View this data file', -command => [\&display_file, 'data', 'this']], [ command => 'Restore default parameter values', -command => [\&restore_default, 'all']], "-", [ command => 'Discard this data set', -command => \&delete_data], "-", [ command => 'What is epsilon_k?', -command => \&fetch_epsilon_k], [ command => 'How many independent points?', -command => \&nidp], ]); # -> pack(-side=>'left'); my $sum_menu = $menubar -> cascade(-label=>'Sum', @menu_args, -underline=>1, -menuitems=>[[ command => 'All included paths for this data set', @menu_args, -command => [\&generate_script, 2]], [ command => 'Selected & included paths for this data set', @menu_args, -command => [\&generate_script, 2, 'selected, included']], [ command => 'All selected paths for this data set', @menu_args, -command => [\&generate_script, 2, 'all selected']], ]); my $fit_menu = $menubar -> cascade(-label=>'Fits', @menu_args, -underline=>1, -menuitems=>[[ command => "Restore this fit model", -command => \&logview_restore_model, -state => 'disabled'], "-", [ cascade => 'Save data + this fit, residual (bkg) as ...', -tearoff => 0, -menuitems =>[ [ command =>'chi(k)', @menu_args, -command =>[\&save_full_data, 'k']], "-", [ command =>'|chi(R)|', @menu_args, -command =>[\&save_full_data, 'r_mag']], [ command =>'Re[chi(R)]', @menu_args, -command =>[\&save_full_data, 'r_re']], [ command =>'Im[chi(R)]', @menu_args, -command =>[\&save_full_data, 'r_im']], "-", [ command =>'|chi(q)|', @menu_args, -command =>[\&save_full_data, 'q_mag']], [ command =>'Re[chi(q)]', @menu_args, -command =>[\&save_full_data, 'q_re']], [ command =>'Im[chi(q)]', @menu_args, -command =>[\&save_full_data, 'q_im']], ], ], [ command => 'Rename this fit', -accelerator=>'Ctrl-n', -command =>\&rename_fit ], [ cascade => 'This fit\'s comment ...', -tearoff => 0, -menuitems => [ [ command => "Show", -command =>\&logview_show_comment ], [ command => "Change", -command =>\&logview_change_comment ], ], ], [ cascade => 'This fit\'s figure of merit ...', -tearoff => 0, -menuitems => [ [ command => "Show", -command =>\&logview_show_fom ], [ command => "Change", -command =>\&logview_change_fom ], ], ], [ command => "Show warnings from this fit", -command => \&display_warnings, ], [ cascade => "Plot running R-factor ...", -tearoff=>0, -state => 'disabled', -menuitems => [[ command=>"computed in k", @menu_args, -command=>[\&running_r_factor, 'k']], [ command=>"computed in R", @menu_args, -command=>[\&running_r_factor, 'r']], [ command=>"computed in q", @menu_args, -command=>[\&running_r_factor, 'q']]]], #"-", #[ command => "Hide this fit", # -command => \&hide_fit], #[ command => "Hide selected fits", # -command => \&hide_selected_fits], #[ command => "Show all fits", # -command => \&show_fits], "-", [ command => "Discard this fit", -command => \&discard_fit], [ command => "Discard selected fits", -command => \&discard_selected_fits], [ command => "Discard all fits", -command => \&discard_all_fits], "-", [ checkbutton => "Make new entry for each fit", -selectcolor => $config{colors}{check}, -variable => \$fit{new}, -onvalue => 1, -offvalue => 0,], [ checkbutton => "Show fit information dialog", -selectcolor => $config{colors}{check}, -variable => \$config{general}{fit_query}, -onvalue => 1, -offvalue => 0,], ]); ## ============================================================================ ## ============================================================================ ## FEFF Menu my $feff_menu = $menubar -> cascade(-label=>'~Theory', @menu_args, -menuitems=>[[ command => "New Atoms page", -command => \&new_atoms], [ command => "New Feff input template", -command => \&feff_template], [ command => "Quick first shell theory", -command => [\&firstshell, 0]], "-", [ command => "Add a feff path", -command => [\&read_feff, '^^']], #\&add_a_path], [ command => 'Rename this FEFF calculation', -accelerator=>'Ctrl-n', -command => \&rename_feff], [ cascade => "View ...", -tearoff=>0, -menuitems=>[[ command => "log of Feff run", @menu_args, -command => [\&display_file, 'feff', 'feff.run']], [ command => "misc.dat", @menu_args, -command => [\&display_file, 'feff', 'misc.dat']], [ command => "files.dat", @menu_args, -command => [\&display_file, 'feff', 'files.dat']], [ command => "paths.dat", @menu_args, -command => [\&display_file, 'feff', 'paths.dat']], ]], [ cascade => 'Set path degeneracies ...', -tearoff=>0, -menuitems => [ [ command => 'to 1', @menu_args, -command => [\&set_degeneracy, 1]], [ command => 'to FEFF', @menu_args, -command => [\&set_degeneracy, 'feff']], ]], "-", [ command => "Atoms", @menu_header_args], [ command => " Space group browser", -command => \&post_sgb ], [ cascade => ' Write special output', -tearoff=>0,], [ command => " Clear Atoms page", -command => \&clear_atoms ], "-", [ command => 'Discard this FEFF calculation', -command => [\&delete_feff,0,0], -state => 'disabled'], "-", [ command => 'Identify this FEFF calculation', -command => \&identify_feff, -state=>'disabled'], ]); # -> pack(-side=>'left'); &set_atp_menu; ## ============================================================================ ## ============================================================================ ## Paths menu my @paths_menuitems = ([ command => 'View this feffNNNN.dat file', -state=>'disabled', -command => [\&display_file, 'path', 'this']], [ command => 'Show this path', -state=>'disabled', -command => \&show_path], [ cascade => "Save this path as ...", -tearoff=>0, -state=>'disabled', -menuitems=>[[ command=>"chi(k)", @menu_args, -command=>[\&save_data, 'path', 'k']], [ command=>"chi(R)", @menu_args, -command=>[\&save_data, 'path', 'r']], [ command=>"chi(q)", @menu_args, -command=>[\&save_data, 'path', 'q']]]], "-", ); my @add_cascade = (); my @clear_cascade = (); foreach (qw(label S02 E0 delR sigma^2 Ei 3rd 4th dphase k_array phase_array amp_array)) { push @add_cascade, [ command=>$_, @menu_args, -command=>[\&add_mathexp, $_]]; push @clear_cascade, [ command=>$_, @menu_args, -command=>[\&add_to_paths, $_, '^^clear^^', 'this']]; }; push @paths_menuitems, [ cascade => "Add math expression to each path", -tearoff=>0, -menuitems=>\@add_cascade]; push @paths_menuitems, [ cascade => "Clear math expression for each path", -tearoff=>0, -menuitems=>\@clear_cascade]; push @paths_menuitems, [ cascade => "Include paths for fitting", -tearoff=>0, -menuitems=> [[ command=>"For THIS feff calculation ...", @menu_header_args], [ command=>" include all paths", @menu_args, -command=>[\&select_paths, 'all,this']], [ command=>" exclude all paths after current", @menu_args, -command=>[\&select_paths, 'current']], [ command=>" include only paths with N or fewer legs", @menu_args, -command=>[\&select_paths, 'nlegs']], [ command=>" include only paths shorter than R", @menu_args, -command=>[\&select_paths, 'r'],], [ command=>" include only paths with amplitude larger than A", @menu_args, -command=>[\&select_paths, 'amp'],], [ command=>" exclude all paths", @menu_args, -command=>[\&select_paths, 'none,this']], [ command=>" invert the included paths", @menu_args, -command=>[\&select_paths, 'invert,this']], "-", [ command=>"For EACH feff calculation ...", @menu_header_args, ], [ command=>" include all paths", @menu_args, -command=>[\&select_paths, 'all,each']], [ command=>" exclude all paths", @menu_args, -command=>[\&select_paths, 'none,each']], [ command=>" invert the included paths", @menu_args, -command=>[\&select_paths, 'invert']], "-", [ command=>"Include selected paths", @menu_args, -command=>[\&select_paths, 'selon']], [ command=>"Exclude selected paths", @menu_args, -command=>[\&select_paths, 'seloff']], ]]; push @paths_menuitems, [ cascade => "Discard paths", -tearoff=>0, -menuitems=> [[ command=>"Discard this path", @menu_args, -command=>[\&delete_path, 'this']], "-", [ command=>"For THIS feff calculation ...", @menu_header_args,], [ command=>" discard all paths", @menu_args, -command=>[\&delete_path, 'all']], [ command=>" discard all paths after current", @menu_args, -command=>[\&delete_path, 'current']], [ command=>" discard all paths with more than N legs", @menu_args, -command=>[\&delete_path, 'nlegs']], [ command=>" discard all paths longer than R", @menu_args, -command=>[\&delete_path, 'r']], [ command=>" discard all paths with amplitude smaller than A", @menu_args, -command=>[\&delete_path, 'amp']], "-", [ command=>"Discard selected paths", @menu_args, -command=>[\&delete_path, 'sel']], ]]; push @paths_menuitems, "-", [ command=>"Clone this feff path", -state => 'disabled', -command=>\&clone_this_path], [ command=>"Rename this path", -state => 'disabled', -accelerator=>'Ctrl-n', -command=>\&rename_this], [ cascade=>"Export these paths parameters ...", -menuitems=>[[ command => "to every path in THIS feff calculation", -command => [\©_pps, 'this']], [ command => "to every path in EACH feff with THIS data set", -command => [\©_pps, 'data']], [ command => "to every path in EACH feff calculation", -command => [\©_pps, 'each']], [ command => "to SELECTED paths", -command => [\©_pps, 'sel']] ] ], [ command=>"Add a feff path", -command=>[\&read_feff, '^^']], "-", [ checkbutton=>"Extended path parameters", -selectcolor=>$config{colors}{check}, -variable=>\$config{paths}{extpp}, -command=>\&manage_extended_params]; my $paths_menu = $menubar -> cascade(-label=>'~Paths', @menu_args, -menuitems=>\@paths_menuitems); # -> pack(-side=>'left'); ## vertical separator #$menubar -> Frame(-width=>2, -borderwidth=>2, -relief=>'sunken') -> # pack(-side=>'left', -fill=>'y', -pady=>2); ## ============================================================================ ## ============================================================================ ## plot menu my @plot_menuitems = (['cascade'=>'Plot in ...', -tearoff=>0, -menuitems=>[['command'=>'k-space', @menu_args, -command =>[\&plot, 'k', 0]], ['command'=>'R-space', @menu_args, -command =>[\&plot, 'r', 0]], ['command'=>'q-space', @menu_args, -command =>[\&plot, 'q', 0]]]], ['command'=>'Select all for plotting', -accelerator => 'Ctrl-a', -command =>\&select_all], ['command'=>'Deselect all for plotting', -accelerator => 'Ctrl-u', -command =>\&deselect_all], "-", ['command'=>'Zoom', -accelerator => 'Ctrl-=', -command =>\&zoom], # no trailing newline!! ['command'=>'Unzoom', -accelerator => 'Crtl--', -command=>[\&replot, 'replot']], ['command'=>'Cursor', -accelerator => 'Ctrl-.', -command =>\&cursor], # no trailing newline!! '-'); my %image_formats = (gif => "GIF (landscape)", vgif => "GIF (portrait)", png => "PNG (landscape)", vpng => "PNG (portrait)", tpng => "PNG (black background)", ps => "B/W Postscript (landscape)", cps => "Color Postscipt (landscape)", vps => "B/W Postscript (portrait)", vcps => "Color Postscipt (portrait)",); my @format_list; foreach my $f ( split(" ", Ifeffit::get_string('plot_devices')) ) { my $format = substr($f,1); # strip the leading slash next if ($format =~ /null/); next if ($format =~ /^x/); next if ($format =~ /^c?gw/); $image_formats{$format} ||= $format; push @format_list, ['command' =>$image_formats{$format}, -command =>[\&replot, $f]]; }; push @plot_menuitems, [cascade=>"Save image as ...", -tearoff=>0, -menuitems=>\@format_list]; push @plot_menuitems, "-", ['command'=>'Print last plot', -accelerator => 'Ctrl-p', -command=>[\&replot, 'print'], -state=>($is_windows)?'disabled':'normal']; my $plot_menu = $menubar -> cascade(-label=>'Plot', @menu_args, -underline=>2, -menuitems=>\@plot_menuitems); # -> pack(-side=>'left'); (@format_list) or $plot_menu -> menu -> entryconfigure(9, -state=>'disabled'); $menubar -> separator; ## ============================================================================ ## ============================================================================ ## settings menu ## my $settings_menu = ## $menubar -> cascade(-label=>"Settings", @menu_args, -underline=>0, ## -menuitems => [[ command => 'Swap panels', -accelerator => 'Ctrl-/', ## -state=>'disabled', ## -command => \&swap_panels], ## "-", ## [ command => 'Edit preferences', ## -command => \&prefs], ## ]); ## ============================================================================ ## ============================================================================ ## help menu $menubar -> cascade(-label=>"~Help", @menu_args, -menuitems=>[['command'=> 'Document', -accelerator=>'Ctrl-m', -command =>sub{pod_display("artemis.pod")}], ['command'=>'Dump paths', -command=>\&dump_paths], ['command'=>'Show a hint', -accelerator => 'Ctrl-h', -command =>\&show_hint], ['command'=>'About Ifeffit', -command =>sub{Echo($About_Ifeffit)}], ['command'=>'About Artemis', -command =>sub{Echo($About)}] ] ); ## ============================================================================ ## ============================================================================ ## set up the echo area splash_message("Creating echo area"); my $ebar = $top -> Frame(-relief=>'flat', -borderwidth=>3) -> pack(-side=>"bottom", -fill=>'x'); my $echo = $ebar -> Label(qw/-relief flat -justify left -anchor w/, -font => $config{fonts}{small}, -foreground => $config{colors}{button}, #-background => 'green', -text=> "Using Ifeffit ".Ifeffit::get_string("\$&build")) -> pack(-side=>'left', -fill=>'x'); $echo -> bind('<KeyPress>' => sub{$multikey = $Tk::event->K; }); splash_message("Creating layout"); ## ============================================================================ ## ============================================================================ ## main panel (fat) (operational/path parameters) my $fat = $top -> Frame(-relief=>'sunken', -borderwidth=>2,)# @window_size) -> pack(-fill=>'both', -expand=>1); ## ============================================================================ ## ============================================================================ ## skinny panel with path list my $skinny = $top -> Frame(-relief=>'sunken', -borderwidth=>2); ## ============================================================================ ## ============================================================================ ## plot controls panel my $skinny2 = $top -> Frame(-relief=>'sunken', -borderwidth=>2); &layout; # layout panels in user-selected order ## fit and ff2chi buttons my $fitbar = $skinny2 -> Frame(-relief=>'ridge', -borderwidth=>2) -> pack(-anchor=>'nw', -fill=>'x'); my $fit_button = $fitbar -> Button(-width=>1, @fitbutton_list,) -> pack(-side=>'left', -expand=>1, -fill=>'x'); &set_fit_button('disable'); ## my $ff2chi_button = $fitbar -> Button(-text=>'ff2chi', -width=>1, @fitbutton_list, ## -command=>[\&generate_script, 2]) ## -> pack(-side=>'left', -expand=>1, -fill=>'x'); my $lab = $skinny -> Label(-text => 'Data & Paths', -font => $config{fonts}{smbold}, -foreground => $config{colors}{activehighlightcolor}, -justify => 'center', -relief => 'raised') -> pack(-fill => 'x', -anchor=>'n'); $list = $skinny -> Scrolled('Tree', -separator => '.', -selectmode => 'extended', #-width => 30, -height => 1, -indent => 20, -scrollbars => 'se', -itemtype => 'imagetext', -font => $config{fonts}{med}, -selectbackground => $config{colors}{current}, -browsecmd => [\&display_properties, Ev('b')], -indicatorcmd => \&hide_branch, ) -> pack(qw/-expand 1 -fill both -anchor n -side top/); BindMouseWheel($list); $list->bind('<ButtonPress-2>',\&anchor_display); $list->bind('<ButtonPress-3>', [\&list_mouse_menu, Ev('X'), Ev('Y')]); $list->bind('<Control-ButtonPress-3>', [\&list_mouse_menu, Ev('X'), Ev('Y')]); $skinny2 -> Label(-text=>'Plot selected groups in', -font=>$config{fonts}{smbold}, -foreground=>$config{colors}{foreground}, -justify=>'center', -relief=>'raised') ->pack(-fill => 'x', -side => 'top'); my $plotbar = $skinny2 -> Frame(-relief=>'ridge', -borderwidth=>2) -> pack(-anchor=>'nw', -fill=>'x'); my $plotq_button = $plotbar -> Button(-text=>'q', @button_list, -command=>[\&plot, 'q', 0]) -> pack(-side=>'right', -expand=>1, -fill=>'x'); my $plotr_button = $plotbar -> Button(-text=>'R', @button_list, -command=>[\&plot, 'r', 0]) -> pack(-side=>'right', -expand=>1, -fill=>'x'); my $plotk_button = $plotbar -> Button(-text=>'k', @button_list, -command=>[\&plot, 'k', 0]) -> pack(-side=>'right', -expand=>1, -fill=>'x'); ## ============================================================================ ## ============================================================================ ## Setup the toplevel window for various textual interactions, ## including the ifeffit buffer and the raw text edit splash_message("Creating palettes"); $update -> title("Artemis palettes"); $update -> bind('<Control-q>' => sub{$update->withdraw}); foreach my $n (qw(ifeffit results files messages echo journal properties)) { $notecard{$n} = $notebook -> add($n, -label=>ucfirst($n), -anchor=>'center', -underline=>0); my $topbar = $notecard{$n} -> Frame(-relief=>'flat', -borderwidth=>2) -> pack(-expand=>0, -fill=>'x'); $topbar -> Button(-text=>'Dismiss', -command=>sub{$update->withdraw}, @button2_list) -> pack(-side=>'right'); $labels{$n} = $topbar -> Label(-foreground=>$config{colors}{activehighlightcolor}, -font=>$config{fonts}{large}) -> pack(-side=>'left', -fill=>'x'); my $h; SWITCH: { $h = 13, last SWITCH if ($n eq 'ifeffit'); $h = 15, last SWITCH if ($n eq 'results'); $h = 13, last SWITCH if ($n eq 'files'); $h = 15, last SWITCH if ($n eq 'messages'); $h = 15, last SWITCH if ($n eq 'echo'); $h = 15, last SWITCH if ($n eq 'journal'); $h = 13; }; if ($n eq 'properties') { my $frame = $notecard{$n} -> Scrolled("Pane", -relief=>'flat', -borderwidth=>2, -scrollbars=>"oe", ) -> pack(-expand=>1, -fill=>'both', -side=>'top'); $frame -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); my $r = 0; foreach ('Project title', 'Comment', 'Prepared by', 'Contact') { my $subfr = $frame -> Frame(-relief=>'groove', -borderwidth=>2,) -> pack(-fill=>'x', -expand=>1, -side=>'top'); $subfr -> Label(-text => "$_:", -width => 20, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor}) -> pack(-side=>'left', -anchor=>'e', -padx=>4); $subfr -> Entry(-width => 0, -textvariable => \$props{$_}, ) -> pack(-side=>'right', -anchor=>'w', -fill=>'x', -expand=>1); }; $props{'Project title'} = "<insert a title for your project here>"; $props{'Comment'} = q{}; $props{'Prepared by'} = "<insert your name and/or the name of your computer here>"; $props{'Information content'} = q{}; $props{'Project location'} = q{}; #$props{'Prepared by'} = ($is_windows) ? "<insert your name and/or the name of your computer here>" : # join("\@", $ENV{USER}||"you", $ENV{HOST}||"your.computer"); $props{Contact} = "<insert your email address and/or phone number here>"; foreach ('Started', 'Last fit', 'Environment', 'Project location', 'Information content') { my $subfr = $frame -> Frame(-relief=>'groove', -borderwidth=>2,) -> pack(-fill=>'x', -expand=>1, -side=>'top'); $subfr -> Label(-text => "$_:", -width => 20, -anchor => 'e', -foreground => $config{colors}{activehighlightcolor}) -> pack(-side=>'left', -anchor=>'e', -padx=>4); $subfr -> Entry(-width => 0, -textvariable => \$props{$_}, -state => 'disabled', -foreground => $config{colors}{foreground}, (($Tk::VERSION > 804) ? (-disabledforeground => $config{colors}{foreground},) : ()), -relief => 'flat', ) #-font=>(($_ eq 'Environment') or ($_ eq 'Information content')) #? $config{fonts}{small} : $config{fonts}{med}) -> pack(-side=>'right', -anchor=>'w', -fill=>'x'); }; } else { my $which = ($n eq 'journal') ? 'Text' : 'ROText'; $notes{$n} = $notecard{$n} -> Scrolled($which, -relief => 'sunken', -borderwidth => 2, -wrap => 'none', -scrollbars => 'se', -width => 7, -height => $h, -font => $config{fonts}{fixed} ) -> pack(qw/-expand 1 -fill both -side top/); $notebook -> pageconfigure($n, -raisecmd=>sub{$notes{$n}->focus}); BindMouseWheel($notes{$n}); $notes{$n} -> Subwidget("yscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); $notes{$n} -> Subwidget("xscrollbar") -> configure(-background=>$config{colors}{background}, ($is_windows) ? () : (-width=>8)); &disable_mouse3($notes{$n}->Subwidget(lc($which))); $notes{$n} -> bind("<Control-a>" => sub{$notes{$n}->selectAll; $notes{$n}->break;}); }; SWITCH: { ($n =~ /results/) and do { $widgets{results_save} = $topbar -> Button(-text=>'Save', @button2_list, -state=>'disabled', -command=>sub{ my $fname = 'artemis.log'; if ($project_name) { ($fname = basename($project_name)) =~ s/apj$/log/; ($fname .= ".log") unless ($fname =~ /.log$/); }; &save_from_palette('results', $fname, 'Artemis: Saving results to a log file', ['Artemis results', '.log'], "", "")}) -> pack(-side=>'right'); $widgets{results_choose} = $topbar -> Optionmenu(-options=>[["Raw log file" => 'raw'], ["Quick view" => 'quick'], ["Column view" => 'column'], ["Operational view" => 'operational'], ], -variable=>\$log_type[1], -textvariable=>\$log_type[0], -command=>sub{log_file_display()}, -state=>'disabled') -> pack(-side=>'right'); last SWITCH; }; ($n =~ /ifeffit/) and do { $widgets{ifeffit_save} = $topbar -> Button(-text=>'Save buffer to file', @button2_list, -command=>sub{&save_from_palette('ifeffit', 'ifeffit.buffer', 'Artemis: Saving ifeffit buffer to a file', ['Ifeffit buffer', '.buffer'], "# Artemis version $Ifeffit::Path::VERSION\n" . $paths{data0}->project_header($project_folder), "")}) -> pack(-side=>'right'); last SWITCH; }; ($n =~ /files/) and do { $widgets{files_browse} = $topbar -> Button(-text=>'Browse', @button2_list, -command=>sub{ my $path = $current_data_dir || cwd; my $types = [['Text files', '*.txt'], ['All files', '*'],]; my $file = $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: View a file"); return unless ($file); my ($name, $pth, $suffix) = fileparse($file); $current_data_dir = $pth; &display_file('file', $file); }) -> pack(-side=>'right'); last SWITCH; }; ($n =~ /messages/) and do { $widgets{ifeffit_save} = $topbar -> Button(-text=>'Save buffer to file', @button2_list, -command=>sub{&save_from_palette('messages', 'artemis.msg', 'Artemis: Saving Artemis\' message to a file', ['Artemis message', '.msg'], "# Artemis version $Ifeffit::Path::VERSION\n" . $paths{data0}->project_header($project_folder), "")}) -> pack(-side=>'right'); last SWITCH; }; }; }; $notebook->pack(-expand=>1, -fill => 'both', -side=>'left'); $labels{ifeffit} -> configure(-text=>"Ifeffit interaction buffer"); $notes{ifeffit} -> tagConfigure ('command', -foreground=>$config{colors}{foreground}, -lmargin1=>4, -lmargin2=>4); $notes{ifeffit} -> tagConfigure ('response', -foreground=>$config{colors}{highlightcolor}, -lmargin1=>20, -lmargin2=>20); $notes{ifeffit} -> tagConfigure ('comment', -foreground=>$config{colors}{button}, -lmargin1=>4, -lmargin2=>4); $labels{files} -> configure(-text=>"View files"); $labels{messages}-> configure(-text=>"Messages from Artemis"); $notes{messages} -> tagConfigure('absorber', -foreground=>$config{colors}{button}); $notes{messages} -> tagConfigure('angles', -font=>$config{fonts}{fixedit}, -foreground=>$config{colors}{disabledforeground}); $notes{messages} -> tagConfigure('bold', -font=>$config{fonts}{fixedbold}, -underline=>1); $notes{messages} -> tagConfigure('warning', -font=>$config{fonts}{fixedbold}, -foreground=>'red3', -background=>'white'); $notes{messages} -> tagConfigure('guess2', -spacing1=>2, -background=>$config{colors}{background2}); $notes{messages} -> tagConfigure('guess', -font=>$config{fonts}{fixedbold}, -spacing1=>1, -spacing3=>1, -foreground=>$config{gds}{guess_color}, -background=>$config{colors}{background2}); $notes{messages} -> tagConfigure('def', -font=>$config{fonts}{fixedbold}, -spacing1=>1, -spacing3=>1, -foreground=>$config{gds}{def_color}); $notes{messages} -> tagConfigure('set', -font=>$config{fonts}{fixedbold}, -spacing1=>1, -spacing3=>1, -foreground=>$config{gds}{set_color}); $notes{messages} -> tagConfigure('skip', -font=>$config{fonts}{fixedbold}, -spacing1=>1, -spacing3=>1, -foreground=>$config{gds}{skip_color}); $notes{messages} -> tagConfigure('after', -font=>$config{fonts}{fixedbold}, -spacing1=>1, -spacing3=>1, -foreground=>$config{gds}{after_color}); $notes{messages} -> tagConfigure('restrain', -font=>$config{fonts}{fixedbold}, -spacing1=>1, -spacing3=>1, -foreground=>$config{gds}{restrain_color}); $labels{echo} -> configure(-text=>"Record of all text written to the echo area"); $labels{results} -> configure(-text=>"Results from the last fit"); $notes{results} -> tagConfigure('pathid', -font=>$config{fonts}{fixedit}, -underline=>1); $notes{results} -> tagConfigure('warning', -font=>$config{fonts}{fixedbold}, -foreground=>'red3', -background=>'white'); $labels{journal} -> configure(-text=>"Keep a journal of your analysis project"); $notes{journal} -> configure(-wrap=>"word"); $notes{journal} -> bind('<Control-s>' => sub{&save_project(0,0)}); $labels{properties} -> configure(-text=>"Properties of this project"); ## set up the button bar in the files notecard my $filesbbar = $notecard{files} -> Frame(qw/-relief flat -borderwidth 2/) -> pack(qw/-expand 0 -fill x/); $filesbbar -> Label(-textvariable=>\$current_file, -foreground=>$config{colors}{foreground}, -relief=>'groove') -> pack(qw/-expand 1 -fill x -side left/); $filesbbar -> Button(-text=>'Save', @button2_list, -command=>sub{&save_from_palette('files', $generic_name, 'Artemis: Saving to a file', "", "", "")}) -> pack(qw/-expand 1 -fill x -side left/); $filesbbar -> Button(-text=>'Clear', @button2_list, -command=>sub{$notes{files}->delete(qw/1.0 end/); $current_file = ''; }) -> pack(qw/-expand 1 -fill x -side left/); ## set up the command line in the ifeffit interaction buffer my $cmdline = $notecard{ifeffit} -> Frame(qw/-relief flat -borderwidth 2/) -> pack(qw/-expand 0 -fill x/); $cmdline -> Label(-text => 'Ifeffit> ', -foreground => $config{colors}{activehighlightcolor}, -font => $config{fonts}{fixed},) -> pack(-side=>'left'); my $cmdbox = $cmdline -> Entry(-width => 75, -relief => 'sunken', -borderwidth => 2) -> pack(-side=>'bottom', -expand=>1, -fill=>'x'); my @cmd_buffer = (""); my $cmd_pointer = $#cmd_buffer; $cmdbox->bind("<KeyPress-Return>", sub{ $paths{data0}->dispose($cmdbox->get()."\n", $dmode); $cmd_buffer[$#cmd_buffer] = $cmdbox->get(); push @cmd_buffer, ""; $cmd_pointer = $#cmd_buffer; $cmdbox->delete(0,'end'); }); $cmdbox->bind("<KeyPress-Up>", sub{ --$cmd_pointer; ($cmd_pointer<0) and ($cmd_pointer=0); $cmdbox->delete(0,'end'); $cmdbox->insert(0, $cmd_buffer[$cmd_pointer]); }); $cmdbox->bind("<KeyPress-Down>", sub{ ++$cmd_pointer; ($cmd_pointer>$#cmd_buffer) and ($cmd_pointer= $#cmd_buffer); $cmdbox->delete(0,'end'); $cmdbox->insert(0, $cmd_buffer[$cmd_pointer]); }); $cmdbox->bind("<KeyPress-Tab>", # command completion sub{ my $str = $cmdbox -> get; my $i = $cmdbox -> index('insert'); $str = substr($str, 0, $i); $str = reverse $str; $i = index($str, " "); ($i != -1) and ($str = substr($str, 0, $i)); $str = reverse $str; my $rep = $abbrevs{$str} || ""; ($rep) and ($rep = substr($rep, length($str))); $cmdbox->insert('insert', $rep); $cmdbox->break; # halt further searching of # bindtags list to avoid loosing # focus on this widget see Mastering # Perl/Tk, ch. 15, p. 374 }); ## reserved word/group name completion ## define various types of text for the paths list my %list_styles = ( enabled => $list->ItemStyle ('imagetext', -foreground => 'black', -selectforeground => 'black', -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{current},), enabled_ss => $list->ItemStyle ('imagetext', -foreground => 'black', -background => $config{intrp}{ss}, -selectforeground => 'black', -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{current},), enabled_col => $list->ItemStyle ('imagetext', -foreground => 'black', -background => $config{intrp}{focus}, -selectforeground => 'black', -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{current},), hidden => $list->ItemStyle ('imagetext', -foreground => $config{colors}{hidden}, -selectforeground => $config{colors}{hidden}, -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{current},), noplot => $list->ItemStyle ('imagetext', -foreground => 'black', -selectforeground => 'black', -font => $config{fonts}{noplot}, -selectbackground => 'yellow'), disabled => $list->ItemStyle ('imagetext', -foreground => $config{colors}{exclude}, -activeforeground => $config{colors}{exclude}, -selectforeground => $config{colors}{exclude}, -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{activebackground},), disabled_ss => $list->ItemStyle ('imagetext', -foreground => $config{colors}{exclude}, -background => $config{intrp}{ss}, -activeforeground => $config{colors}{exclude}, -selectforeground => $config{colors}{exclude}, -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{activebackground},), disabled_col => $list->ItemStyle ('imagetext', -foreground => $config{colors}{exclude}, -background => $config{intrp}{focus}, -activeforeground => $config{colors}{exclude}, -selectforeground => $config{colors}{exclude}, -font => $config{fonts}{smbold}, -selectbackground => $config{colors}{activebackground},), noplotdis => $list->ItemStyle ('imagetext', -foreground => $config{colors}{exclude}, -activeforeground => $config{colors}{exclude}, -selectforeground => $config{colors}{exclude}, -font => $config{fonts}{noplot}, -selectbackground => 'yellow'), ); $list -> add('gsd', -text=>'Guess, Def, Set ', -style=>$list_styles{noplot}); $list -> setmode('gsd', 'none'); $list -> add('data0', -text=>'Data', -style=>$list_styles{enabled}); $list -> setmode('data0', 'none'); $list -> autosetmode(); $list -> add("data0.0", -text=>'Fit', -style=>$list_styles{enabled},); $list -> setmode('data0.0', 'close'); ## $list -> add("data0.1", -text=>'Residual', -style=>$list_styles{enabled},); ## $list -> setmode('data0.1', 'none'); ## $list -> add("data0.2", -text=>'Background', -style=>$list_styles{enabled},); ## $list -> setmode('data0.2', 'none'); $list -> hide('entry', "data0.0"); ## $list -> hide('entry', "data0.1"); ## $list -> hide('entry', "data0.2"); $list->Subwidget("xscrollbar")->configure(-background=>$config{colors}{background}); $list->Subwidget("yscrollbar")->configure(-background=>$config{colors}{background}); my %temp = (); &set_temp; sub set_temp { $temp{op_kwindow} = $config{data}{kwindow}; $temp{op_rwindow} = $config{data}{rwindow}; $temp{op_fitspace} = 'R'; $temp{op_include} = 0; $temp{op_plot} = 0; $temp{op_do_bkg} = 'no'; $temp{op_pcplot} = 'No'; $temp{op_pcpath} = 'None'; $temp{op_pcpath_label} = 'None'; $temp{op_k1} = 0; $temp{op_k2} = 0; $temp{op_k3} = 0; $temp{op_karb_use} = 0; $temp{bkg_fixstep} = 0; $temp{bkg_flatten} = 0; $temp{bkg_clamp2} = 'None'; }; ## ============================================================================ ## ============================================================================ ## set up error handlers #$SIG{__DIE__} = sub{$setup->trap('Artemis',$VERSION, 'die', $trapfile, \&Error, $project_folder)}; #$SIG{__WARN__} = sub{$setup->trap("Artemis", $VERSION, "warn", $trapfile, \&Error, $project_folder)}; $SIG{__DIE__} = sub{Carp::cluck(@_); print STDERR $/; Error("Artemis trapped one or more warnings! Warning message dumped to screen.")}; $SIG{__WARN__} = sub{Carp::cluck(@_); print STDERR $/; Error("Artemis trapped one or more errors! Error message dumped to screen.")}; splash_message("Setting up initial data objects"); $setup -> SetDefault(fit_space => $config{data}{fit_space}, do_bkg => ($config{data}{fit_bkg}) ? 'yes' : 'no', kmin => $config{data}{kmin}, kmax => $config{data}{kmax} || 15, dk => $config{data}{dk}, k1 => ($config{data}{kweight} == 1), k2 => ($config{data}{kweight} == 2), k3 => ($config{data}{kweight} == 3), rmin => $config{data}{rmin}, rmax => $config{data}{rmax}, dr => $config{data}{dr}, kwindow => $config{data}{kwindow}, rwindow => $config{data}{rwindow}, cormin => $config{data}{cormin}, nindicators => $config{plot}{nindicators}, indicatorcolor => $config{plot}{indicatorcolor}, indicatorline => $config{plot}{indicatorline}, ); $paths{data0} = Ifeffit::Path -> new(id => 'data0', group => 'data0', type => 'data', sameas => 0, file => "", include => 1, family => \%paths); $paths{"data0.0"} = Ifeffit::Path -> new(id => "data0.0", type => 'fit', group => 'data0_fit', sameas => 'data0', lab => 'Fit', parent => 0, family => \%paths); ## $paths{"data0.2"} = Ifeffit::Path -> new(id=>"data0.2", type=>'bkg', ## group=>'data0_bkg', ## sameas=>'data0', lab=>'Background', ## family=>\%paths); ## $paths{"data0.1"} = Ifeffit::Path -> new(id=>"data0.1", type=>'res', ## group=>'data0_res', ## sameas=>'data0', lab=>'Residual', ## family=>\%paths); $paths{gsd} = Ifeffit::Path -> new(id=>'gsd', type=>'gsd', family=>\%paths); $props{Environment} = (split(/\n/, $paths{data0} -> project_header))[1]; $props{Environment} =~ s/\# /Artemis $VERSION /; $props{Started} = $paths{data0} -> date_of_file; splash_message("Populating main window"); my $current_canvas = 'op'; my $opparams = make_opparams($fat); my $gsd = make_gds2($fat); my $feff = make_feff($fat); my $path = make_path($fat); my $logviewer = logviewer($fat); map {($_ =~ /^op/) and $widgets{$_}->configure(-state=>'disabled')} (keys %widgets); map {$grab{$_}->configure(-state=>'disabled')} (keys %grab); $opparams -> pack(); # select and anchor the first data file and give the list initial focus $list->Subwidget("tree")->anchorSet('data0'); $list->Subwidget("tree")->selectionSet('data0'); $list->Subwidget("tree")->focus(); $current = 'data0'; ## ============================================================================ ## ============================================================================ splash_message("Setting up plotting options"); $skinny2 -> Label(-text=>'Plotting options', -font=>$config{fonts}{smbold}, -foreground=>$config{colors}{foreground}, -justify=>'center', -relief=>'raised') ->pack(-fill => 'x', -side => 'top'); my $kweights = $skinny2 -> Frame(-borderwidth=>2, -relief=>'ridge'); $kweights -> Radiobutton(-text => '0', -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -value => '0', -variable => \$plot_features{kweight}, -command => sub{&plot($last_plot, 0)}) -> pack(-side=>'left'); $kweights -> Radiobutton(-text => '1', -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -value => '1', -variable => \$plot_features{kweight}, -command => sub{&plot($last_plot, 0)}) -> pack(-side=>'left'); $kweights -> Radiobutton(-text => '2', -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -value => '2', -variable => \$plot_features{kweight}, -command => sub{&plot($last_plot, 0)}) -> pack(-side=>'left'); $kweights -> Radiobutton(-text => '3', -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -value => '3', -variable => \$plot_features{kweight}, -command => sub{&plot($last_plot, 0)}) -> pack(-side=>'left'); $kweights -> Radiobutton(-text => 'kw', -selectcolor => $config{colors}{check}, -font => $config{fonts}{med}, -foreground => $config{colors}{activehighlightcolor}, -activeforeground => $config{colors}{activehighlightcolor}, -value => 'kw', -variable => \$plot_features{kweight}, -command => sub{&plot($last_plot, 0)}) -> pack(-side=>'left'); $kweights -> pack(-fill => 'x'); $widgets{plot_extra_frame} = $skinny2 -> Frame(-borderwidth=>0, -relief=>'flat'); $widgets{plot_extra} = $widgets{plot_extra_frame} -> NoteBook(-backpagecolor=>$config{colors}{background}, -inactivebackground=>$config{colors}{inactivebackground}, -font=>$config{fonts}{med} ) -> pack(-fill=>'both', -side=>'top', -expand=>1, -padx=>2, -pady=>2); $widgets{plot_Main} = $widgets{plot_extra} -> add('main', -label=>'Main', -anchor=>'center'); $widgets{plot_Ind} = $widgets{plot_extra} -> add('indicators', -label=>'Indic', -anchor=>'center'); &setup_indicators; $widgets{plot_Sta} = $widgets{plot_extra} -> add('traces', -label=>'Traces', -anchor=>'center'); &setup_stack; ## $widgets{plot_Inv} = $widgets{plot_extra} -> add('invert', -label=>'Inv', -anchor=>'center'); ## &setup_invert; ## $widgets{plot_extra_frame} -> Button(-text=>'Hide extra features', ## @button2_list, ## -command=>\&remove_extra_plot) ## -> pack(-fill=>'x', -side=>'bottom', -padx=>2); &set_plotoptions($widgets{plot_Main}); $widgets{plot_extra} -> raise('main'); $widgets{help_plot} = $skinny2 -> Button(-text=>'Document: Plotting', @button2_list, -command=>sub{pod_display("artemis_plot.pod")} ) -> pack(-side=>'bottom', -fill=>'x', -padx=>2, -pady=>2); $widgets{plot_extra_frame} -> pack(-fill => 'both', -side => 'top', -expand=>1); ##my $plotsel = $skinny -> NoteBook(); my %plotcard; ## foreach (qw/k r q/) { ## my $lab; ## ($_ eq 'k') and ($lab = " k "); ## ($_ eq 'r') and ($lab = " R "); ## ($_ eq 'q') and ($lab = " q "); ## $plotcard{$_} = $plotsel -> add($_, -label=>$lab, -anchor=>'center'); ## }; ## $plotcard{Help} = $plotsel -> add('Help', -label=>'Help', -anchor=>'center'); #&set_plotcards; ##$plotsel-> pack(-fill => 'x', -side => 'bottom'); ##$plotsel -> raise('r'); #$fr -> pack(-side=>'bottom', -fill=>'x', -anchor=>'s'); #$list -> createWindow('0.1c', '18c', -anchor=>'sw', -width=>'5.3c', -window => $fr); $list->Subwidget("tree")->anchorSet('gsd'); &display_properties; $top -> update; ## ============================================================================ ## ============================================================================ ## remove splashscreen and display program splash_message("Initializing Ifeffit"); $list->Subwidget("tree")->anchorSet('data0'); &display_properties; my $macros_string = write_macros(); $paths{data0} -> dispose($macros_string, $dmode); ## set the charsize and charfont ##$paths{data0} -> dispose("plot(charsize=$config{plot}{charsize}, charfont=$config{plot}{charfont})", $dmode); $paths{data0} -> dispose("startup", $dmode); &set_recent_menu; splash_message("Ready to start..."); $top -> update; $splash -> Destroy; &clean_old_trap_files; &initialize_project(1); Echo($About_Ifeffit); $top -> after(2000, [\&Echo, "Artemis may be freely redistributed under the terms of its license."]); $top -> after(3500, [\&Echo, "Artemis comes with absolutely NO WARRANTY."]); if ($STAR_Parser_exists) { $top -> after(5500, \&show_hint); } else { $top -> after(5500, [\&Echo, "You cannot import CIF files because STAR::Parser is not installed."]); }; ##&bindDump($update); ## make sure that the parameters will be updated the first time a plot ## or show is done. $parameters_changed = 1; my $chdir_to = Cwd::cwd || $current_data_dir || dirname($0) || $ENV{IFEFFIT_DIR}; $chdir_to = Cwd::abs_path($chdir_to); chdir $chdir_to; delete $config{general}{devel_greetings} if (exists $config{general}{devel_greetings}); ($config{general}{greetings} = "0.0.0") unless (exists $config{general}{greetings}); my $vv = sprintf("%d.%2.2d%3.3d", split(/\./, $VERSION)); my $vg = sprintf("%d.%2.2d%3.3d", split(/\./, $config{general}{greetings})); if ($vv > $vg) { # my $text = <<EOH # EOH # ; # $text =~ s/\n/ /g; # $text =~ s/\| /\n\n/g; # my $greeting = $top -> Toplevel(-class=>'horae'); # $greeting -> protocol(WM_DELETE_WINDOW => sub{$greeting->destroy}); # $greeting -> iconbitmap('@'.$iconbitmap); # $greeting -> title("Welcome to the new version Artemis"); # my $textbox = $greeting -> Scrolled('ROText', # -scrollbars=>'oe', # -width=>80, # -height=>30, # -wrap=>'word', # -font=>'Courier 14') # -> pack(-side=>'top'); # $textbox -> Subwidget("yscrollbar") # -> configure(-background=>$config{colors}{background}); # $textbox -> insert('end', $text); # $greeting -> Button(-text=>'OK', -command=>sub{$greeting->destroy}) # -> pack(-side=>'bottom'); # $greeting -> waitWindow; $config{general}{greetings} = $VERSION; $config_ref -> WriteConfig($personal_rcfile); }; ## if ($is_windows) { ## open PARID, ">".$paths{data0} -> find('artemis', 'par'); ## print PARID $ENV{PAR_TEMP}, $/; ## close PARID; ## }; $top -> update; my $w = $mru{geometry}{uwidth} || 600; my $h = $mru{geometry}{uheight} || 300; $update->geometry(join("x", $w, $h)); my @geom = split(/[+x]/, $top->geometry); ## if (exists $mru{geometry}{uheight}) { ## my $w = ($mru{geometry}{uwidth} > $geom[0]) ? $mru{geometry}{uwidth} : $geom[0]; ## my $h = ($mru{geometry}{uheight} > $geom[1]) ? $mru{geometry}{uheight} : $geom[1]; ## $top->geometry(join("x", $w, $h)); ## }; my $extrabit = ($Tk::VERSION < 804) ? 30 : 0; ($extrabit = 0) if ($is_windows); $top -> minsize($geom[0], $geom[1]+$extrabit); $top -> update; if (exists $mru{geometry}{'x'}) { my $location = "+" . $mru{geometry}{'x'} . "+" . $mru{geometry}{'y'}; #$mru{geometry}{height} . "x" . $mru{geometry}{width} . $top -> geometry($location); }; if (exists $mru{geometry}{width}) { my $size = $mru{geometry}{width} . "x" . $mru{geometry}{height}; $top -> geometry($size); }; $top -> update; $fat -> pack(-expand => 0); $fat -> packPropagate(0); $skinny2 -> packPropagate(0); # else { ## the next line serves to make the DPL a bit wider ##$top -> geometry(sprintf("%dx%d",$config{geometry}{window_multiplier}*$geom[0], $geom[1]+$extrabit)); ##}; $top -> resizable(1,1); $top -> deiconify; $top -> raise; ## read a project specified from the command line or an actuve ## autosave file my $response = 'No'; if (-e $autosave_filename) { my $message = "Artemis found an autosave file, perhaps from a previous failure of Artemis. Would you like to import it?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Artemis: Import autosave file?', -buttons => [qw/Yes No/], -default_button => 'Yes', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $response = $dialog->Show(); }; if ($response eq 'Yes') { Echo("Importing autosave file ..."); my $save_cdd = $current_data_dir; ##&dispatch_mru($autosave_filename, 0); &dispatch_read_data(0, $autosave_filename, 0); $current_data_dir = $save_cdd; $project_name = ""; Echo("Importing autosave file ... done!"); } elsif ($ARGV[0]) { Echo("Processing filename from command line"); if ($ARGV[0] =~ /^-(\d+)$/) { &dispatch_mru($mru{mru}{$1}); } elsif (-e $ARGV[0]) { my $arg = ($ARGV[0] =~ /^[\~\/]/) ? $ARGV[0] : File::Spec->catfile(Cwd::cwd, $ARGV[0]); $top -> after(500, sub{read_data(0, $arg)}); #($project_name = $arg) if (&dispatch_mru($arg) eq "project"); }; }; MainLoop(); ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/macro.pl�������������������������������������������������������������0000644�0001750�0001750�00000004170�11066247621�017162� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## This section of the code contains subroutines associated with ## ifeffit macros sub write_macros { my $string = " macro startup \"Artemis startup message, used to set character size and font\" startup.x = range(0.1,1,0.1) startup.y = zeros(10) newplot(startup.x, startup.y, nogrid, ymin=0, ymax=1, color=black, charsize=$config{plot}{charsize}, charfont=$config{plot}{charfont}) plot_text(0.4, 0.5, text=\"Welcome to Artemis\") erase \@group startup end macro macro fix_chik \"repair chi(k) data group that is not on a uniform k grid\" set(fix___a.k = range(0, ceil(\$1.k), 0.05)) set(fix___floor = floor(\$1.k) - 0.05) set(fix___a.kk = range(0, fix___floor, 0.05)) set(fix___n = npts(fix___a.kk)) set(fix___a.cc = zeros(fix___n)) set(fix___a.x = join(fix___a.kk, \$1.k)) set(fix___a.y = join(fix___a.cc, \$1.chi)) set(fix___a.chi = rebin(fix___a.x, fix___a.y, fix___a.k)) set(\$1.k = fix___a.k) set(\$1.chi = fix___a.chi) erase \@group fix___a fix___floor fix___n end macro macro eins \"Fit Einstein temperature and offset for a MASS1, MASS2 given data in group eins\" unguess set(eins_hbarc = 1973.270533, eins_boltz = 8.61738e-5, eins_amu2ev = 9.3149432e8) set eins_prefac = eins_hbarc*eins_hbarc/(2*eins_boltz*eins_amu2ev) set eins_rmass = 1/(1/\$1+1/\$2) guess(eins_theta = 300, eins_offset=0.001) def eins.vec = eins_theta/(2*eins.1) def eins.thvec = tanh(eins.vec) def eins.y = eins_prefac/(eins.thvec*eins_rmass*eins_theta) + eins_offset def eins.resid = eins.y-eins.2 #minimize(eins.resid, uncertainty=eins.3) minimize(eins.resid) def eins.xx = indarr(ceil(eins.1) + 50) def eins.ovec = eins_theta/(2*eins.xx) def eins.thovec = tanh(eins.ovec) def eins.yy = eins_prefac/(eins.thovec*eins_rmass*eins_theta) + eins_offset end macro ## end of Artemis' macros ## ## "; return $string; }; ## END OF MACROS SUBSECTION ########################################################################################## ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/top.pl���������������������������������������������������������������0000644�0001750�0001750�00000003734�10372404340�016660� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl -w # -*-cperl-*- ###################################################################### ## Artemis: graphical data analysis using ifeffit ## ## Artemis is copyright (c) 2002-2006 Bruce Ravel ## bravel@anl.gov ## http://cars9.uchicago.edu/~ravel/ ## ## Ifeffit is copyright (c) 1992-2006 Matt Newville ## newville@cars.uchicago.edu ## http://cars.uchicago.edu/ifeffit/ ## ## The latest version of Artemis can always be found at ## http://cars9.uchicago.edu/~ravel/software/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it provided that the above notice ## of copyright, these terms of use, and the disclaimer of ## warranty below appear in the source code and documentation, and ## that none of the names of The Naval Research Laboratory, The ## University of Chicago, University of Washington, or the authors ## appear in advertising or endorsement of works derived from this ## software without specific prior written permission from all ## parties. ## ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES ## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT ## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING ## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR ## OTHER DEALINGS IN THIS SOFTWARE. ## ------------------------------------------------------------------- ###################################################################### ������������������������������������horae-071~svn536/artemis_parts/zip.pl���������������������������������������������������������������0000644�0001750�0001750�00000025110�11041174317�016652� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ###=================================================================== ### project file (zip-based) subsystem ###=================================================================== sub initialize_project { my $do_search = $_[0]; ## need to make name unique in case of multiple instances of Artemis. ## the project_folder global variable should suffice to disambiguate ## the multiple instances. my $instance = 0; my $project_dir = File::Spec->catfile($stash_dir, "artemis.project.$instance", ""); unless (same_directory($project_folder, $project_dir)) { while (-d $project_dir) { ++$instance; $project_dir = File::Spec->catfile($stash_dir, "artemis.project.$instance", ""); }; if (($instance > 3) and ($do_search)) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "There seem to be a large number of abandoned project folders. Project folders can be abandoned when Artemis exits abnormally.\n\nArtemis can clean these up at this time.\n\nYou should NOT clean these up if you have other active instances of Artemis running.", -title => 'Artemis: Question...', -buttons => ['Clean up', "Don't clean up"], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; $top -> deiconify; $top -> raise; my $response = $dialog->Show; if ($response eq 'Clean up') { Echo("Cleaning up adndoned project folders"); opendir S, $stash_dir; map { rmtree(File::Spec->catfile($stash_dir, $_)) } (grep(/artemis\.project/, readdir S)); closedir S; $project_dir = File::Spec->catfile($stash_dir, "artemis.project.0", ""); }; Echo(""); }; mkpath $project_dir unless (-d $project_dir); $project_folder = $project_dir; }; ## one trailing slash of the correct variety... if ($is_windows) { ($project_folder .= "\\") unless ($project_folder =~ /\\$/); } else { ($project_folder .= "/") unless ($project_folder =~ /\/$/); }; $props{'Project location'} = $project_dir; ## touch the marker file unless (-f File::Spec->catfile($project_dir, "HORAE")) { open A, ">".File::Spec->catfile($project_dir, "HORAE"); #print A " \n"; close A; }; ## copy the readme file my $readme_file = $paths{data0} -> find('artemis', 'readme'); copy($readme_file, File::Spec->catfile($project_dir, "README")) if (-e $readme_file); if ($is_windows) { require Win32::File; Win32::File::SetAttributes(File::Spec->catfile($project_dir, "README"), 0); }; ## make the descriptions directory my $project_descr_dir = File::Spec->catfile($project_folder, "descriptions"); mkpath $project_descr_dir unless (-d $project_descr_dir); ## make the data directory my $project_data_dir = File::Spec->catfile($project_folder, "chi_data"); mkpath $project_data_dir unless (-d $project_data_dir); ## make the log files directory my $project_log_dir = File::Spec->catfile($project_folder, "log_files"); mkpath $project_log_dir unless (-d $project_log_dir); ## make the tmp directory my $project_tmp_dir = File::Spec->catfile($project_folder, "tmp"); mkpath $project_tmp_dir unless (-d $project_tmp_dir); ## make the fits directory my $project_fit_dir = File::Spec->catfile($project_folder, "fits"); mkpath $project_fit_dir unless (-d $project_fit_dir); ## determine the autosave filename $autosave_filename = File::Spec->catfile($stash_dir, "artemis.autosave"); }; sub clean_old_trap_files { opendir S, $stash_dir; my @list = grep {/ARTEMIS/} readdir S; closedir S; map {unlink File::Spec->catfile($stash_dir, $_)} @list; }; ## make a project feff folder sub initialize_feff { my $id = $_[0]; my $project_feff_dir = File::Spec->catfile($project_folder, $id); mkpath $project_feff_dir unless (-d $project_feff_dir); return $project_feff_dir; }; sub unpack_zip { Echo("Opening project zipfile $_[0] ..."); ## check to see if it seems as though a project has started ## system "ls -R /home/bruce/.horae/stash/"; ## opendir P, $project_folder; ## my @dirs = grep {$_ !~ /^\./ and -d $_} (readdir P); ## closedir P; ## my $i = 0; ## find( sub{ ++$i if -f; print $_, $/ }, @dirs ); ## print $i, $/; if (($paths{data0}->get('file') and (-e $paths{data0}->get('file'))) or (&all_feff)) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "You have already started a project. Do you want to discard the current project and replace it with this one? Or do you want to cancel the import of this project? (Merging projects is not currently supported.)", -title => 'Artemis: Question...', -buttons => ['Replace', 'Cancel'], -default_button => 'Cancel', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; Echo("Aborting project file"), return 1 if ($dialog->Show() eq 'Cancel'); Echo(""); &delete_project; }; my ($zip, $name); #if (ref $_[0] =~ /Archive/) { # $zip = $_[0]; #} else { $zip = Archive::Zip->new(); Echo('Error reading project file $_[0]'), return 1 unless ($zip->read($_[0]) == AZ_OK); $name = &push_mru($_[0], 1, "project") || $_[0]; #}; $zip->extractTree("", $project_folder); undef $zip; Echo("Opening project zipfile $name ... done!"); return 0; }; sub zip_project { my $proj = $_[0]; my $zip = Archive::Zip->new(); $zip->addTree( $project_folder, "" ); die 'error writing zip-style project' unless $zip->writeToFileNamed( $proj ) == AZ_OK; undef $zip; }; sub convert_project_to_zip { my $stash = $_[0]; Echo("Converting old-style project file to the zip format ... "); &initialize_project(0); ## copy the old-style project file to the description file in the ## stash directory copy($stash, File::Spec->catfile($project_folder, "descriptions", 'artemis')); open PROJ, $stash or die "could not open $stash as a project file\n"; $top -> Busy(); my $cpt = new Safe; #use vars qw($old_path @args @strings @journal @plot_features); my $from_version = 0; while (<PROJ>) { next unless (/^\@args/); @ {$cpt->varglob('args')} = $cpt->reval($_); ## this is a little fast 'n' loose, but the args array is stored in ## a form that can be read directly into a hash, so ... my %args = @ {$cpt->varglob('args')}; ## copy the data files into the data folder if ($args{type} eq 'data') { unless ($args{file} =~ /^\s*$/) { unless (-f $args{file}) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "The file $args{file} does not seem to exist. Artemis will now prompt you for the real location of this file.", -title => 'Artemis: Problem finding a data file ...', -buttons => ['OK', 'Cancel'], -default_button => 'OK', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); if ($response eq 'Cancel') { rmtree($project_folder); $project_folder = ""; $top -> Unbusy(); Echo("Project aborted."); return 0; }; Echo(""); my $path = $current_data_dir || cwd; my $types = [['chi(k) data', '*.chi'], ['All files', '*'],]; my $file ||= $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$path, -title => "Artemis: Open a data file"); unless ($file) { rmtree($project_folder); $project_folder = ""; $top -> Unbusy(); Echo("Project aborted."); return 0; }; push_mru($file); $args{file} = $file; }; copy($args{file}, File::Spec->catfile($project_folder, "chi_data")); }; ## copy the feff calculations into feff folders } elsif ($args{type} eq 'feff') { my $project_feff_dir = File::Spec->catfile($project_folder, $args{id}); mkpath $project_feff_dir unless (-d $project_feff_dir); unless ((-d $args{path}) and (-f $args{'feff.inp'})) { my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => "The Feff calculation which used $args{'feff.inp'} does not seem to exist. Artemis will now prompt you for the correct directory.", -title => 'Artemis: Problem finding a data file ...', -buttons => ['OK', 'Cancel'], -default_button => 'OK', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); if ($response eq 'Cancel') { rmtree($project_folder); $project_folder = ""; $top -> Unbusy(); Echo("Project aborted."); return 0; }; Echo(""); my $dir = q{}; if ($Tk::VERSION < 804) { $top -> Dialog(-bitmap => 'error', -text => "Selecting folders requires perl/Tk 804. You are using perl/Tk $Tk::VERSION. Drat!", -title => 'Artemis: Unable to change folders', -buttons => ['OK'], -font => $config{fonts}{med}, -default_button => "OK", ) -> Show(); #$dir = $top -> DirSelect(-width=>40, -dir=>$current_data_dir, # -title=> "Artemis: Select a directory", # -text => "Select the correct path to your FEFF calculation", # ) -> Show; } else { $dir = $top -> chooseDirectory(-initialdir => $current_data_dir, -title => "Artemis: Select a directory", #-mustexist => 1, ); }; unless ($dir) { rmtree($project_folder); $project_folder = ""; $top -> Unbusy(); Echo("Project aborted."); return 0; }; $current_data_dir = $dir; $args{path} = $dir; }; opendir FFF, $args{path}; my @list = grep { -f File::Spec->catfile($args{path},$_) } readdir FFF; closedir FFF; map { copy(File::Spec->catfile($args{path},$_), $project_feff_dir) } @list; }; }; close PROJ; ## backup the old-style project file for safe keeping rename($stash, $stash.".oldstyle"); ## save the project as a zip file my $zip = Archive::Zip->new(); $zip->addTree( $project_folder, "" ); die 'write error' unless $zip->writeToFileNamed( $stash ) == AZ_OK; undef $zip; ## clean up the stash folder. this is perhaps a bit silly since it ## will soon be opened up again, but doing it this was will not ## require special code. rmtree($project_folder); $project_folder = ""; &initialize_project(0); $top -> Unbusy(); Echo("Converting old-style project file to the zip format ... done!"); return 1; }; ## END OF THE PROJECT FILE (ZIP-BASED) SUBSYSTEM ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/feffit.pl������������������������������������������������������������0000644�0001750�0001750�00000025406�10732566201�017326� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������# -*- cperl -*- ## This file is part of Artemis, copyright (c) 2002-2007 Bruce Ravel ## ## convert a feffit input file (and its include files) into an artemis ## project sub feffit_convert_input { my ($file) = @_; my @feffit = (); $feffit[0] = {titles=>[], opparams=>{}, path=>[], feffcalcs=>[]}; my @gds = (); my $pth = $current_data_dir || cwd; my $types = [['Feffit input file', '*.inp'], ['All files', '*'],]; $file ||= $top -> getOpenFile(-filetypes=>$types, ##(not $is_windows) ? ## (-sortcmd=>sub{$Tk::FBox::a cmp $Tk::FBox::b}) : () , -initialdir=>$pth, -title => "Artemis: Open a feffit input file"); return unless ($file); Error("$file does not exist!"), return unless (-e $file); my ($name,$path,$suffix) = fileparse($file); open *I, $file or die "could not open $file for reading"; feffit_parse_file(\@feffit, \@gds, $path, *I); close *I; feffit_finish(\@feffit, \@gds, $path, $file); &push_mru($file, 1, "feffit"); 1; }; sub feffit_parse_file { my ($r_feffit, $r_gds, $path, $file) = @_; while (<$file>) { next if m{^\s*$}; # blank lines next if m{^\s*[#!*%]}; # comment lines chomp; feffit_parse_line($r_feffit, $r_gds, $path, $_); }; return 1; }; sub feffit_parse_line { my ($r_feffit, $r_gds, $path, $line) = @_; ## feffit keywords my @ignore = qw(format rspout kspout qspout allout bkgfile output); my @opparams = qw(bkg data kmin kmax rmin rmax dk dr kw nodegen); my $allre = join("|", @ignore, @opparams); my $igre = join("|", @ignore); my $opre = join("|", @opparams); my @pathparams = qw(path id e0 s02 sigma2 delr ei third fourth); my $ppre = join("|", @pathparams); $line =~ s{^\s+}{}; # trim leading blanks $line =~ s{\#.*$}{}; # trim trailing comments $line =~ s{\s+$}{}; # trim trailing blanks $line =~ s{nodegen}{nodegen=1}; #$line = lc($line); my $dataset = $#{$r_feffit}; LINE: { ($line =~ m{\Anext}i) and do { ++$dataset; $r_feffit->[$dataset] = {titles=>[], opparams=>{}, path=>[], feffcalcs=>[]}; last LINE; }; ($line =~ m{\Atitle}i) and do { $line =~ s{\Atitle\s*[ \t=,]\s*}{}i; ## $line now contains the title line, push it onto titles list push @{ $r_feffit->[$dataset]->{titles} }, $line; last LINE; }; ($line =~ m{\A(?:guess|local|set)}i) and do { ## $line now contains the gds line, push it onto gds list push @$r_gds, $line; last LINE; }; ($line =~ m{^end}i) and do { feffit_finish($r_feffit, $r_gds, $path); last LINE; }; ($line =~ m{^include}i) and do { $line =~ s{\Ainclude\s*[ \t=,]\s*}{}i; ## $line now contains the include file, call feffit_parse_file my $newfile = File::Spec->catfile($path,$line); open *INC, $newfile or die "could not read from $newfile\n"; feffit_parse_file($r_feffit, $r_gds, $path, *INC); close *INC; last LINE; }; ($line =~ m{^($ppre)\s*[ \t=,]\s*(\d+)\s*[ \t=,]\s*(.*)}i) and do { ## push this path parameter onto its list feffit_parse_pathparam($r_feffit, $line); last LINE; }; ($line =~ m{^(?:$allre)\s*[ \t=,]\s*}i) and do { feffit_parse_opparam($r_feffit, $line, $path); last LINE; }; }; }; sub feffit_parse_pathparam { my ($r_feffit, $line) = @_; $line =~ s{[#!%].*$}{}; # remove end of line comments my @pathparams = qw(path id e0 s02 sigma2 delr ei third fourth); my $ppre = join("|", @pathparams); $line =~ m{^($ppre)\s*[ \t=,]\s*(\d+)\s*[ \t=,]\s*(.*)}i; my ($pp, $index, $me) = ($1, $2, $3); my $dataset = $#{$r_feffit}; $r_feffit->[$dataset]->{path}->[$index]->{$pp} = $me; }; sub feffit_parse_opparam { my ($r_feffit, $line, $path) = @_; $line =~ s{[#!%].*$}{}; # remove end of line comments my @ignore = qw(format rspout kspout qspout allout bkgfile output); my @opparams = qw(bkg data kmin kmax rmin rmax dk dr kw); my $allre = join("|", @ignore, @opparams); my $igre = join("|", @ignore); my $opre = join("|", @opparams); my %words = split(/\s*[ \t=,]\s*/, $line); my $dataset = $#{$r_feffit}; foreach my $key (keys %words) { next if (lc($key) =~ m{\A$igre\z}); # ignore some opparams ## store the good opparams for this data set if (lc($key) eq 'data') { my $datafile = File::Spec->catfile($path, $words{$key}); $r_feffit->[$dataset]->{opparams}->{data} = $datafile; } elsif (lc($key) eq 'bkg') { if ($r_feffit->[$dataset]->{opparams}->{bkg} =~ m{^[1yt]}) { $r_feffit->[$dataset]->{opparams}->{bkg} = 'yes'; } else { $r_feffit->[$dataset]->{opparams}->{bkg} = 'no'; }; } else { $r_feffit->[$dataset]->{opparams}->{$key} = $words{$key}; }; }; }; sub feffit_finish { my ($r_feffit, $r_gds, $path, $inpfile) = @_; feffit_cull_mkw($r_feffit); feffit_find_feffcalcs($r_feffit); my %fix = feffit_load_gds($r_gds); feffit_load_data($r_feffit, $path); feffit_fix_gds(%fix); $notes{messages} -> delete(qw(1.0 end)); use Data::Dumper; $notes{messages} -> insert('end', Data::Dumper->Dump([$r_feffit], [qw(*feffit)])); $notes{messages} -> insert('end', "\n"); $notes{messages} -> insert('end', Data::Dumper->Dump([$r_gds], [qw(*gds)])); display_file('file', $inpfile) if $inpfile; $top -> update; raise_palette('messages'); display_page('data0'); plot('r', 0); Echo("Imported feffit input file"); }; sub feffit_cull_mkw { my ($r_feffit) = @_; my $first_data = $r_feffit->[0]->{opparams}->{data}; foreach my $i (1 .. $#{$r_feffit}) { my $this_data = $r_feffit->[$i]->{opparams}->{data}; next if ($this_data ne $first_data); my $first_kw = $r_feffit->[0]->{opparams}->{kw}; $first_kw .= ',' . $r_feffit->[$i]->{opparams}->{kw}; $r_feffit->[0]->{opparams}->{kw} = $first_kw; $r_feffit->[$i] = undef; }; }; sub feffit_find_feffcalcs { my ($r_feffit) = @_; foreach my $set (@$r_feffit) { next if not defined($set); my %seen; my @dirlist; my $list = $set->{path}; my $count = -1; foreach my $p (@$list) { next if not defined($p); my $nnnn = $p->{path}; next if not defined($nnnn); # take care with path 0 my $pth = dirname($nnnn); $seen{$pth} or push @dirlist, $pth; ++$seen{$pth}; }; foreach my $feff (@dirlist) { push @{$set->{feffcalcs}}, $feff; }; }; }; sub feffit_load_gds { my ($r_gds) = @_; my %fix = (); my $count = 0; foreach my $text (@$r_gds) { $text =~ s{[#!%].*$}{}; # remove end of line comments $text =~ s{\s+$}{}; # trim trailing blanks my (@words) = split(/\s*[ \t=,]\s*/, $text); my $type = shift @words; my $name = shift @words; my $me = join("", @words); ## make it a def if it's a math expression and a set if its a number if (($type eq 'set') and ($me !~ m{\A[+-]?(?:\d+\.?\d*|\.\d+)\z})) { $type = 'def'; }; ($type = 'skip') if ($type eq 'local'); # punt for now ++$count; jump_to_variable(lc($name), $type, 1, $me); my $regex = join("|", qw(e0 ei s02 sigma2 third fourth dr dr1 dr2 dk dk1 dk2 etok pi)); if (lc($name) =~ m{\A($regex)\z}) { $fix{lc($name)} = $count; }; }; return %fix; gds2_display(1); }; sub feffit_fix_gds { my %fix = @_; my %replacement = ( e0 => 'enot', ei => 'eimag', s02 => 's_02', sigma2 => 'sigsqr', third => 'cumul3', fourth => 'cumul4', dr => 'd_r', dr1 => 'dr_1', dr2 => 'dr_2', dk => 'd_k', dk1 => 'dk_1', dk2 => 'dk_2', etok => 'e2k', pi => 'pie', ); foreach my $k (keys %fix) { gds2_search_replace($fix{$k}, $replacement{$k}); }; gds2_display(1); }; sub feffit_load_data { my ($r_feffit, $path) = @_; foreach my $set (@$r_feffit) { next if not defined($set); my $fname = $set->{opparams}->{data}; ## import the data my $group = read_data(0, $fname, 0, 1); ## import the operational parameter values and titles foreach my $k (qw(kmin kmax rmin rmax dk)) { $paths{$group}->make($k=>$set->{opparams}->{$k}) if $k; }; $paths{$group}->make(k1=>1) if ($set->{opparams}->{kw} =~ m{1}); $paths{$group}->make(k2=>1) if ($set->{opparams}->{kw} =~ m{2}); $paths{$group}->make(k3=>1) if ($set->{opparams}->{kw} =~ m{3}); $paths{$group}->make(kwindow=>'Hanning'); $paths{$group}->make(rwindow=>'Hanning'); $widgets{op_titles} -> insert('1.0', "\n") if (@{ $set->{titles} }); foreach my $text (reverse @{ $set->{titles} }) { $widgets{op_titles} -> insert('1.0', $text."\n"); }; ## import the feff calculations my %pathto; my $save = $config{autoparams}{do_autoparams}; $config{autoparams}{do_autoparams} = 0; foreach my $dir (@{ $set->{feffcalcs} }) { my $feffinp = File::Spec->catfile($path, $dir, "feff.inp"); my $id = read_feff($feffinp, 1); $pathto{$dir} = $id; }; ## import the feff paths and set their path parameters my $default = {id=>q{}, s02=>1, e0=>0, delr=>0, sigma2=>0, third=>0, fourth=>0}; my $pathzero = $set->{path}->[0]; if (not defined($pathzero)) { $pathzero = {id=>q{}, s02=>1, e0=>0, delr=>0, sigma2=>0, third=>0, fourth=>0}; }; foreach my $p (@{ $set->{path} }) { next if not defined($p); my $pth = $p->{path}; next if not defined($pth); # take care with path 0 $pth = dirname($pth); my $id = $pathto{$pth}; $pth = $paths{$id}->{path}; my $nnnn = File::Spec->catfile($pth, basename($p->{path})); next if (not -e $nnnn); # shelly's mkfit will make entries for paths that fail the crits2 my $key = add_a_path($nnnn, 1, 0); $paths{$key}->make('label' => $p->{id} || $pathzero->{id} || $default->{id} ); $paths{$key}->make('s02' => lc($p->{s02}) || lc($pathzero->{s02}) || $default->{s02} ); $paths{$key}->make('e0' => lc($p->{e0}) || lc($pathzero->{e0}) || $default->{e0} ); $paths{$key}->make('delr' => lc($p->{delr}) || lc($pathzero->{delr}) || $default->{delr} ); $paths{$key}->make('sigma^2' => lc($p->{sigma2}) || lc($pathzero->{sigma2}) || $default->{sigma2}); $paths{$key}->make('ei' => lc($p->{ei}) || lc($pathzero->{ei}) || $default->{ei} ); $paths{$key}->make('3rd' => lc($p->{third}) || lc($pathzero->{third}) || $default->{third} ); $paths{$key}->make('4th' => lc($p->{fourth}) || lc($pathzero->{fourth}) || $default->{fourth}); }; # respect the nodegen flag if ($set->{opparams}->{nodegen}) { foreach my $dir (@{ $set->{feffcalcs} }) { display_page($pathto{$dir}); set_degeneracy(1); }; }; $config{autoparams}{do_autoparams} = $save; display_page($group); }; }; ## END OF THE SECTION ON FEFFIT CONVERSION ����������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/artemis_parts/mru.pl���������������������������������������������������������������0000644�0001750�0001750�00000007456�11041174317�016670� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������## -*- cperl -*- ## ## This file is part of Artemis, copyright (c) 2002-2008 Bruce Ravel ## ## This implements the most-recently-used (MRU) file functionality ## handle the MRU stack. Also deal with the global variables that ## keep track of the current working directory and the current project ## file name. sub push_mru { my ($file, $push_file, $type) = @_; my ($name, $path, $suffix) = fileparse($file); return if ($file eq $autosave_filename); ## set some global variables $current_data_dir = $path; # ($project_name = $file) if (&is_record($file)); return unless ($push_file); my $item = $file . ' [' . $type . ']'; ## check to see if this file is already in the sack my $im = $config{general}{mru_limit}; my $ifound = 0; foreach my $i (1 .. $im-1) { ($ifound = $i), last if ($item eq $mru{mru}{$i}); }; ## if it is on the stack already, remove it and move all lower ones ## up if ($ifound) { foreach my $i ($ifound+1 .. $im) { my $j = $i - 1; $mru{mru}{$j} = $mru{mru}{$i}; }; }; ## push each entry down in the stack foreach my $i (reverse(1 .. $im-1)) { my $j = $i + 1; $mru{mru}{$j} = $mru{mru}{$i}; }; ## push this file to the top of the stack $mru{mru}{1} = $item; ## update the mru menu &set_recent_menu; ## save the mru file tied(%mru) -> WriteConfig($mrufile); return $name; }; sub set_recent_menu { my $menu = $file_menu -> cget('-menu') -> entrycget('Recent files', '-menu'); $menu -> delete(0,'end'); foreach my $i (1 .. $config{general}{mru_limit}) { last unless ($mru{mru}{$i}); my $label = $mru{mru}{$i}; if ($config{general}{mru_display} eq "name") { $label =~ /^([^\[]*)(\[.*\])/; my $type = $2; (my $file = $1) =~ s/\s+$//; $label = basename($file) . " " . $type; }; $menu -> add('command', -label=>$label, @menu_args, -command=>sub{&dispatch_mru($mru{mru}{$i})}); }; }; sub dispatch_mru { return unless $_[0]; my ($file, $type) = ($_[0], ""); ($file, $type) = ($1, $2) if ($_[0] =~ /(.+) \[(\w+)\]$/); Echo("Could not find \"$file\""), return unless (-e $file); Echo("Reading recent file \"$file\""); if ($type eq 'atoms') { &import_atoms($file); } elsif ($type eq 'feff') { &read_feff($file); } elsif ($type eq 'feffit') { &feffit_convert_input($file); } elsif ($type eq 'project') { &read_data($paths{$current}->data, $file); } elsif ($type eq 'athena') { &read_athena($file); } else { # data my @data = &every_data; my $this = $paths{$current}->data; if ($#data or $paths{$this}->get('file')) { my $message = "Do you wish to read in a new data file (that is, to do multiple data set fitting), or do you wish to change the current data file (that is, to apply this fitting model to a different data set) ?"; my $dialog = $top -> Dialog(-bitmap => 'questhead', -text => $message, -title => 'Athena: Reading data', -buttons => [qw/Change New Cancel/], -default_button => 'Change', -font => $config{fonts}{med}, -popover => 'cursor'); &posted_Dialog; my $response = $dialog->Show(); Echo("Canceling data import"), return if ($response eq 'Cancel'); Echo("Reading \"$file\""); my $change = ($response eq 'Change') ? 1 : 0; read_data($change, $file); } else { read_data(0, $file); }; ##&dispatch_read_data(1, $file); }; ## make sure something is marked for plotting after the fit my @all = &all_data; foreach (@all) { return $type if $paths{$_}->get('plot'); }; $widgets{op_plot} -> select; $paths{$all[0]}->make(plot=>1); return $type; }; ## END OF MRU SUBSECTION ########################################################################################## ������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������horae-071~svn536/fixin������������������������������������������������������������������������������0000755�0001750�0001750�00000003732�10103452650�013704� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/usr/bin/perl # Usage: fixin [-s] [files] # Configuration constants. $does_shbang = 1; # Does kernel recognize #! hack? $verbose = 1; # Default to verbose # Construct list of directories to search. @absdirs = reverse grep(m!^/!, split(/:/, $ENV{'PATH'}, 999)); # Process command line arguments. if ($ARGV[0] eq '-s') { shift; $verbose = 0; } die "Usage: fixin [-s] [files]\n" unless @ARGV || !-t; @ARGV = '-' unless @ARGV; # Now do each file. FILE: foreach $filename (@ARGV) { open(IN, $filename) || ((warn "Can't process $filename: $!\n"), next); $_ = <IN>; next FILE unless /^#!/; # Not a shbang file. # Now figure out the interpreter name. chop($cmd = $_); $cmd =~ s/^#! *//; ($cmd,$arg) = split(' ', $cmd, 2); $cmd =~ s!^.*/!!; # Now look (in reverse) for interpreter in absolute PATH. $found = ''; foreach $dir (@absdirs) { if (-x "$dir/$cmd") { warn " Ignoring $found\n" if $verbose && $found; $found = "$dir/$cmd"; } } # Figure out how to invoke interpreter on this machine. if ($found) { warn " Changing $filename to $found\n" if $verbose; if ($does_shbang) { $_ = "#!$found"; $_ .= ' ' . $arg if $arg ne ''; $_ .= "\n"; } else { $_ = <<EOF; : eval 'exec $found $arg -S \$0 \${1+"\$@"}' if \$running_under_some_shell; EOF } } else { warn "Can't find $cmd in PATH, $filename unchanged\n" if $verbose; next FILE; } # Make new file if necessary. if ($filename eq '-') { select(STDOUT); } else { rename($filename, "$filename.bak") || ((warn "Can't modify $filename"), next FILE); open(OUT,">$filename") || die "Can't create new $filename: $!\n"; ($dev,$ino,$mode) = stat IN; $mode = 0755 unless $dev; chmod $mode, $filename; select(OUT); } # Print out the new #! line (or equivalent). print; # Copy the rest of the file. while (<IN>) { print; } close IN; close OUT; } ��������������������������������������horae-071~svn536/private-install��������������������������������������������������������������������0000755�0001750�0001750�00000004520�11213255712�015704� 0����������������������������������������������������������������������������������������������������ustar �segre���������������������������segre������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������#!/bin/sh ###################################################################### ## This simple shell script is a replacement for the `./Build install' ## stage of the standard perl module installation sequence. If you ## are installing as a private user, you do not have write access to ## the system level directories where perl wants to install modules. ## It is possible to override these locations from the command line, ## but that requires a large number of awkward command line ## arguments. In this script, I have attempted to make good guesses ## for where things should be installed. These guesses are: ## ## modules: install to the location in the PERL5LIB or PERLLIB ## environment variable ## scripts: $HOME/bin -- a reasonable guess for where a normal user ## might keep personal programs and scripts ## man pages: into this directory -- this is roughly equivalent to ## not installing the man pages. most normal users do ## not keep personal man pages ## architecture dependent files: ## the auto/ directory under PERL5LIB or PERLLIB ## ## If this doesn't work for you, just edit this file as appropriate. ###################################################################### if [ $PERL5LIB ] then PLIB=$PERL5LIB elif [ $PERLLIB ] then PLIB=$PERLLIB else echo "Neither PERL5LIB nor PERLLIB are set. Private installation halting." exit fi # what these arguments mean #--------------------------- # INSTALLDIRS : this is a private install # INSTALLPRIVLIB : modules location # INSTALLSCRIPT : scripts location # INSTALLMAN1DIR : volume 1 man page location # INSTALLMAN3DIR : volume 3 man page location # INSTALLARCHLIB : architecture dependent files location ##--- DEPRECATED --------------------------- # make -k INSTALLDIRS=perl \ # INSTALLPRIVLIB=$PLIB \ # INSTALLSCRIPT=$HOME/bin \ # INSTALLBIN=$HOME/bin \ # INSTALLMAN1DIR=`pwd`/man/man1 \ # INSTALLMAN3DIR=`pwd`/man/man3 \ # INSTALLARCHLIB=$PLIB \ # install ##--- DEPRECATED --------------------------- ./Build --install_path lib=$PLIB \ --install_path arch=$PLIB \ --install_path bin=$HOME/bin \ --install_path script=$HOME/bin \ --install_path bindoc=`pwd`/man/ \ --install_path libdoc=`pwd`/man/ \ install ��������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������������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will also result in a correct applciation of symmetries. In the Atoms document, there is a complete list of symbols recognized by Atoms, including all the short and full symbols for the different settings of monoclinic groups. It is essential to always use site coordinates and unique angles appropriate to the symbol (and vice versa). In the strange case of crystal data in a monoclinic setting but with the unique angle equal to 90, it is necessary to specify the unique angle like so $cell -> make(Angle=>'beta') Without this, there is no way for the Cell class to know which setting to use. =head2 Orthorhombic Space Groups You may use any setting of an orthorhombic crystal, although it is up to you to be sure that the unique coordinates are appropriate to that setting. Atoms has no way of checking that! =head2 Tetragonal Space Groups F and C centered tetragonal cells are handled transparently by Atoms. If you find a literature reference using one of these, you can usually use the crystal data given in the article as written. =head2 Rhombohedral Space Groups You can specify either hexagonal or rhombohedral parameters for rhombohedral space groups. For the hexagonal representation, you must specify C and C and C, C, C, and C will be set correctly by the C method. For the rhombohedral representation, you must specify C and C and the rest will be set appropriately. =head1 CHANGE LOG =over 4 =item * Apr 26 2004: fixed the shift vector for space group #129. (thanks to Pieter Glatzel) =back =head1 BUGS Surely there are plenty. Send me email if you find any. =head1 AUTHOR Bruce Ravel http://feff.phys.washington.edu/~ravel/software/ =head1 SEE ALSO The documentation that comes with the Atoms package. =cut ## Local Variables: ## time-stamp-line-limit: 25 ## End: horae-071~svn536/attic/Xtal/example.pl0000755000175000017500000000601610103452650016646 0ustar segresegre#!/usr/bin/perl -w ## This is a simple example of the use of the Xtal.pm module. ## ## Given this information about a crystal, rhombohedral AgNO3 ## ## title = silver nitrate ## space = r 3 c ## a = 6.342 ## alpha = 47.8167 ## atoms ## Ag 0.25000 0.25000 0.25000 Ag1 (2b) ## N 0.00000 0.00000 0.00000 N1 (2a) ## O 0.25000 -0.25000 0.00000 O1 (6e) ## ## this example will write the contents of the unit cell in cartesian ## coordinates to standard output. I chose a rhombohedral cell for ## this example because the volume and metric tensor are non-trivial ## but still easy to calculate by hand. use Xray::Xtal; ## create a new cell and set its attributes $cell = Xray::Xtal::Cell -> new() -> make(Space_group => "r 3 c", A => 6.342, Alpha => 47.8167); ## (you could also say Space_group => 161 or Space_group => "c_3v^6") ## (you could also use the hexagonal setting, although the cartesian ## coordinates would come out differently) ## some work space @sites = (); $n = 0; ## create the sites and define their attributes $sites[$n++] = Xray::Xtal::Site -> new() -> make(Element=>"Ag", X=>0.25, Y=>0.25, Z=>0.25); $sites[$n++] = Xray::Xtal::Site -> new() -> make(Element=>"N", X=>0, Y=>0, Z=>0 ); $sites[$n++] = Xray::Xtal::Site -> new() -> make(Element=>"O", X=>0.25, Y=>-0.25, Z=>0 ); ## now fill out the contents of the unit cell. this line demonstartes ## the relationship between the Cell and Site objects $cell -> populate(\@sites); ## the populate method fills up the contents attribute of the cell ## with the complete description of the unit cell (assuming, of ## course, that all the sites were defined) ($contents) = $cell -> attributes("Contents"); @list = @$contents; # the notation gets hairy, this helps ## $contents is an anonymous array which we want to access in list ## context. Each element of that array is itself an anonymous array ## describing a position in the unit cell. The first three elements ## of the position description are the fractional x, y, and z ## coordinates of that position. The last element is a *reference* to ## the site that generated that position. This leads to a lot of ## notation... ## note that all of the positions in the unit cell have been ## canonicalized to the first octant (well, actually to the first ## octant in fractional coordinates. this example just happens to ## also be in the first octant in Cartesian coordinates.) print < metric($$this[0], $$this[1], $$this[2]); ($elem) = $ {$$this[3]} -> attributes("Element"); printf " %-2s\t%8.5f\t%8.5f\t%8.5f$/", $elem, $x, $y, $z; }; ## all done! horae-071~svn536/attic/Xtal/language.script0000755000175000017500000001147210103452650017671 0ustar segresegre#!/usr/bin/perl -w use Data::Dumper; use File::Spec; use IO::File; #use diagnostics; my $cvs_info = '$Id: language.PL,v 1.1 2000/04/02 20:52:56 bruce Exp $ '; my $cvs_version = (split(' ', $cvs_info))[2] || "pre_release"; my $thisdir = &identify_self; print STDOUT "Xtal.pm language generation tool version $cvs_version for Xray::Xtal 0.30", $/; ## the anon array contains the file extension and the index of the ## language in the database files my %lingos = ("english" => ["en", 1], "spanish" => ["sp", 2], "french" => ["fr", 3], "german" => ["ge", 4], ); my $sep = '\|'; # field separator in database files #gaby# my $sep = ';'; # field separator in database files my $nl = "\013"; #' '; # newline token (control-K, ascii 13) my $header; # read the tkatomsrc header from __DATA__ $header = '# -*- mode: cperl -*-'; $header .= "$/# Xtal.pm language file generation tool, version $cvs_version$/"; while () { $header .= $_; }; my %fh = (); ## open a file for each language and write out the header foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; my $file = "xtalrc." . $ext; $file = File::Spec -> catfile($thisdir, $file); $fh{$ext} = IO::File -> new(); my $fh = $fh{$ext}; open $fh, ">$file" or die $!; print $fh $header; }; print STDOUT " Reading language data for Xtal", $/; my $file = "xtal.dat"; #gaby# my $file = "table.xtal"; $file = File::Spec -> catfile($thisdir, $file); open DAT, "$file" or die $!; while () { next if /^\s*$/; my @line = split($sep, $_); #gaby# shift @line; foreach my $i (0 .. $#line) { # clean up white space at ends $line[$i] =~ s/^\s+//; # of words and convert the ^K $line[$i] =~ s|$nl|$/|g; # characters to $/ $line[$i] =~ s/\s+$//; $line[$i] =~ s/\"/\"/; #gaby# $line[$i] =~ s/\n$//; }; foreach my $lang (keys %lingos) { my $index = $lingos{$lang}->[1]; eval "\$$lang\{\'$line[0]\'\} = \"$line[$index]\";"; }; }; close DAT; %written = (); foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; unless ($written{$lang}) { ++$written{$lang}; printf STDOUT " Writing %-7s file : %15s$/", $lang, "xtalrc.$ext"; }; my $ref; eval "\$ref = \\\%$lang;"; my $hash_dump = Data::Dumper->Dump([$ref], [qw/Xray::Xtal::strings/]); eval "undef \%$lang"; undef $ref; my $fh = $fh{$ext}; print $fh $hash_dump, $/; }; foreach my $lang (keys %lingos) { my $ext = $lingos{$lang}->[0]; my $fh = $fh{$ext}; print $fh $/, "1;", $/; close $fh; }; sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; __DATA__ ###################################################################### ## Xtal.pm language configuration file ## copyright (c) 2000 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for Xtal.pm. This file is ## read after atoms starts running. The contents of this file are ## used is messages generated by Xtal.pm. ## ## To make another language file, copy this file to "xtalrc.??" where ## ?? is a two letter symbol for your language. Translate all of the ## hash values (but NOT the keys) and add an entry to the %languages ## hash in the language file for the new language. And please send ## your translation to Bruce Ravel so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example. Pardon my crappy language skills. Note that ## the key doesn't get translated, only the value -- that is very ## important! ## ## English: ## 'not_a_group' => ## 'You have specified an unknown space group symbol.', ## ## Spanish: ## 'not_a_group' => ## 'Ud ha specificado un grupo de simetria inconecido.' ## ## French: ## 'not_a_group' => ## 'Vous avez specifie une groupe de symmetrie inconnu.' #################################################################### ## code: horae-071~svn536/attic/Xtal/Makefile.PL0000755000175000017500000000313610103452650016630 0ustar segresegre#! /usr/bin/perl -w use ExtUtils::MakeMaker; # See lib/ExtUtils/MakeMaker.pm for details of how to influence # the contents of the Makefile that is written. ## If this is being installed with Atoms of with Ifeffit, then ## $ENV{INSTALLING_WITH} will be set by Atoms' topmost Makefile.PL. my $blib; SWITCH : { $blib = "blib", last SWITCH if (not $ENV{INSTALLING_WITH}); $blib = "../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'atoms'); $blib = "../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'horae'); $blib = "../../blib", last SWITCH if ($ENV{INSTALLING_WITH} eq 'ifeffit'); }; #print "In Xtal: blib=$blib\n"; WriteMakefile ( 'NAME' => 'Xray::Xtal', 'DISTNAME' => 'Xtal', 'VERSION_FROM' => 'Xtal.pm', # finds $VERSION dist => { COMPRESS => 'gzip -f', SUFFIX => 'gz' }, clean => { FILES => "*.db" }, ($] >= 5.005 ? ('ABSTRACT' => 'Xtal.pm: Object Oriented Crystallography with a condensed matter slant', 'AUTHOR' => 'Bruce Ravel (ravel@phys.washington.edu)') : ()), 'PL_FILES' => {'space_groups.db.PL' => 'space_groups.db',}, 'PM' => {'Xtal.pm' => "$blib/lib/Xray/Xtal.pm", 'space_groups.db.PL' => "$blib/lib/Xray/space_groups.db.PL", 'space_groups.db' => "$blib/lib/Xray/space_groups.db", 'xtalrc.en' => "$blib/lib/Xray/lib/xtalrc.en", #'xtalrc.sp' => "$blib/lib/Xray/lib/xtalrc.sp", #'xtalrc.fr' => "$blib/lib/Xray/lib/xtalrc.fr", #'xtalrc.ge' => "$blib/lib/Xray/lib/xtalrc.ge", }, ); ## Local Variables: ## mode: cperl ## End: horae-071~svn536/attic/Xtal/space_groups.db.PL0000755000175000017500000040234010563453650020204 0ustar segresegre#! /usr/bin/perl -w ###################################################################### ## This program is copyright (c) 1998, 1999 Bruce Ravel ## ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## Time-stamp: <07/02/10 17:06:25 bruce> ###################################################################### ## ## This program write the space groups data to a database file using ## either the MLDBM module with Storable serializing, DB_File format, ## and portable byte ordering. The database filename is ## space_groups.db. ## ## This is perhaps the world's most boring program. It has all of ## three lines. It imports the MLDBM module, sets a variable, then ## writes the contents of that variable to disk. Ho hum. ## ## See the documentation of the Xtal module for details about using ## the contents of this database. ## ## I intend that this program be run once at install time to create ## the database. After that it should only be necessary to rerun ## this program if the database in this file is updated. ## ## Each entry of %space_groups looks rather like this: ## "" => { ## number => , number in table ## schoenflies => "_^", Schoenflies notation ## full => "", full Hermann-Maguin notation ## settings => [ ba-c, cab, -cba, bca, a-cb], orthorhombic permutations ## shiftvec => [ ], vector for groups with two origins ## new_symbol => "", double glide plane symbol, cf. sec 1.3 ## thirtyfive => "", symbols from the 1935 edition ## positions => [ internal symmetries ## [$x, $y, $z], ## ], ## rhombohedral=> [ internal symmetries, rhombohedral ## [$x, $y, $z], ## ], ## }, ###################################################################### ## Code: use File::Spec; ##Storable: use Storable qw/nstore/; ##end Storable: ##MLDBM: ## use MLDBM qw(DB_File Storable); ## use Fcntl; ##end MLDBM: my $cvs_info = '$Id: space_groups.PL,v 1.5 1999/07/28 22:32:50 bruce Exp $ '; my $version = 1.6; #(split(' ', $cvs_info))[2] || "pre_release"; $| = 1; print "Space group database generation tool $version Xray::Xtal 0.30$/"; print " Munching on space group database.\n"; my %space_groups = ( 'version' => (split(' ', $cvs_info))[2], ## triclinic groups 'p 1' => { number => 1, schoenflies => 'c_1^1', positions => [['$x', '$y', '$z']] }, 'p -1' => { number => 2, schoenflies => 'c_i^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '-$z']] }, ## monoclinic groups 'p 2' => { number => 3, schoenflies => 'c_2^1', settings => ['p 1 2 1', 'p 1 1 2', 'p 2 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z']] }, 'p 21' => { number => 4, schoenflies => 'c_2^2', settings => ['p 1 21 1', 'p 1 1 21', 'p 21 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '-$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2']], a_unique => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '-$z']] }, 'c 2' => { number => 5, schoenflies => 'c_2^3', short => ['c 2', 'a 2', 'i 2', 'a 2', 'b 2', 'i 2', 'b 2', 'c 2', 'i 2'], settings => ['c 1 2 1', 'a 1 2 1', 'i 1 2 1', 'a 1 1 2', 'b 1 1 2', 'i 1 1 2', 'b 2 1 1', 'b 2 1 1', 'i 2 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z']] }, 'p m' => { number => 6, schoenflies => 'c_s^1', settings => ['p 1 m 1', 'p 1 1 m', 'p m 1 1'], b_unique => [['$x', '$y', '$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['-$x', '$y', '$z']] }, 'p c' => { number => 7, schoenflies => 'c_s^2', # note that the short notation is ambiguous short => ['p c', 'p n', 'p a', 'p a', 'p n', 'p b', 'p b', 'p n', 'p c'], settings => ['p 1 c 1', 'p 1 n 1', 'p 1 a 1', 'p 1 1 a', 'p 1 1 n', 'p 1 1 b', 'p b 1 1', 'p n 1 1', 'p c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['-$x', '$y', '$z+1/2']] }, 'c m' => { number => 8, schoenflies => 'c_s^3', # note that the short notation is ambiguous short => ['c m', 'a m', 'i m', 'a m', 'b m', 'i m', 'b m', 'c m', 'i m'], settings => ['c 1 m 1', 'a 1 m 1', 'i 1 m 1', 'a 1 1 m', 'b 1 1 m', 'i 1 1 m', 'b m 1 1', 'c m 1 1', 'i m 1 1'], b_unique => [['$x', '$y', '$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['-$x', '$y', '$z']] }, 'c c' => { number => 9, schoenflies => 'c_s^4', short => ['c c', 'a n', 'i a', 'a a', 'b n', 'i b', 'b b', 'c n', 'i c'], settings => ['c 1 c 1', 'a 1 n 1', 'i 1 a 1', 'a 1 1 a', 'b 1 1 n', 'i 1 1 b', 'b b 1 1', 'c n 1 1', 'i c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['-$x', '$y', '$z+1/2']] }, 'p 2/m' => { number => 10, schoenflies => 'c_2h^1', settings => ['p 1 2/m 1', 'p 1 1 2/m', 'p 2/m 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z']] }, 'p 21/m' => { number => 11, schoenflies => 'c_2h^2', settings => ['p 1 21/m 1', 'p 1 1 21/m', 'p 21/m 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '-$y+1/2', '$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z+1/2']], a_unique => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y', '$z']] }, 'c 2/m' => { number => 12, schoenflies => 'c_2h^3', # note that the short notation is ambiguous short => ['c 2/m', 'a 2/m', 'i 2/m', 'a 2/m', 'b 2/m', 'i 2/m', 'b 2/m', 'c 2/m', 'i 2/m'], settings => ['c 1 2/m 1', 'a 1 2/m 1', 'i 1 2/m 1', 'a 1 1 2/m', 'b 1 1 2/m', 'i 1 1 2/m', 'b 2/m 1 1', 'c 2/m 1 1', 'i 2/m 1 1'], b_unique => [['$x', '$y', '$z'], ['-$x', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z']], c_unique => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z']], a_unique => [['$x', '$y', '$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z']] }, 'p 2/c' => { number => 13, schoenflies => 'c_2h^4', # note that the short notation is ambiguous short => ['p 2/c', 'p 2/n', 'p 2/a', 'p 2/a', 'p 2/b', 'p 2/b', 'p 2/b', 'p 2/n', 'p 2/c'], settings => ['p 1 2/c 1', 'p 1 2/n 1', 'p 1 2/a 1', 'p 1 1 2/a', 'p 1 1 2/n', 'p 1 1 2/b', 'p 2/a 1 1', 'p 2/n 1 1', 'p 2/c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z+1/2']] }, 'p 21/c' => { number => 14, schoenflies => 'c_2h^5', # note that the short notation is ambiguous short => ['p 21/c', 'p 21/n', 'p 21/a', 'p 21/a', 'p 21/b', 'p 21/b', 'p 21/b', 'p 21/n', 'p 21/c'], settings => ['p 1 21/c 1', 'p 1 21/n 1', 'p 1 21/a 1', 'p 1 1 21/a', 'p 1 1 21/n', 'p 1 1 21/b', 'p 21/a 1 1', 'p 21/n 1 1', 'p 21/c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '-$y+1/2', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2']], c_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z+1/2']], c_unique_3 => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z+1/2']], a_unique_1 => [['$x', '$y', '$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['$x+1/2', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x+1/2', '$y', '$z+1/2']] }, 'c 2/c' => { number => 15, schoenflies => 'c_2h^6', # note that the short notation is ambiguous short => ['c 2/c', 'a 2/n', 'i 2/a', 'a 2/a', 'b 2/b', 'i 2/b', 'b 2/b', 'c 2/n', 'i 2/c'], settings => ['c 1 2/c 1', 'a 1 2/n 1', 'i 1 2/a 1', 'a 1 1 2/a', 'b 1 1 2/n', 'i 1 1 2/b', 'b 2/a 1 1', 'c 2/n 1 1', 'i 2/c 1 1'], b_unique_1 => [['$x', '$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '-$y', '$z+1/2']], b_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z+1/2']], b_unique_3 => [['$x', '$y', '$z'], ['-$x+1/2', '$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '-$y', '$z']], c_unique_1 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z']], c_unique_2 => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z']], c_unique_3 => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z']], a_unique_1 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z']], a_unique_2 => [['$x', '$y', '$z'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y+1/2', '$z+1/2']], a_unique_3 => [['$x', '$y', '$z'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['-$x', '$y', '$z+1/2']], }, ## orthorhombic groups 'p 2 2 2' => { number => 16, schoenflies => 'd_2^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'p 2 2 21' => { number => 17, schoenflies => 'd_2^2', settings => [ 'p 2 2 21', 'p 21 2 2', 'p 21 2 2', 'p 2 21 2', 'p 2 21 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z']], }, 'p 21 21 2' => { number => 18, schoenflies => 'd_2^3', settings => [ 'p 21 21 2', 'p 2 21 21', 'p 2 21 21', 'p 21 2 21', 'p 21 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z']], }, 'p 21 21 21' => { number => 19, schoenflies => 'd_2^4', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z']], }, 'c 2 2 21' => { number => 20, schoenflies => 'd_2^5', settings => [ 'c 2 2 21', 'a 21 2 2', 'a 21 2 2', 'b 2 21 2', 'b 2 21 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z']], }, 'c 2 2 2' => { number => 21, schoenflies => 'd_2^6', settings => ['c 2 2 2', 'a 2 2 2', 'a 2 2 2', 'b 2 2 2', 'b 2 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'f 2 2 2' => { number => 22, schoenflies => 'd_2^7', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'i 2 2 2' => { number => 23, schoenflies => 'd_2^8', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z']], }, 'i 21 21 21' => { number => 24, schoenflies => 'd_2^9', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z']], }, 'p m m 2' => { number => 25, schoenflies => 'c_2v^1', settings => ['p m m 2', 'p 2 m m', 'p 2 m m', 'p m 2 m', 'p m 2 m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'p m c 21' => { number => 26, schoenflies => 'c_2v^2', settings => ['p c m 21', 'p 21 m a', 'p 21 a m', 'p b 21 m', 'p m 21 b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'p c c 2' => { number => 27, schoenflies => 'c_2v^3', settings => ['p c c 2', 'p 2 a a', 'p 2 a a', 'p b 2 b', 'p b 2 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'p m a 2' => { number => 28, schoenflies => 'c_2v^4', settings => ['p m a 2', 'p b m 2', 'p 2 m b', 'p 2 c m', 'p m 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p c a 21' => { number => 29, schoenflies => 'c_2v^5', settings => ['p b c 21', 'p 21 a b', 'p 21 c a', 'p c 21 b', 'p b 21 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z+1/2']], }, 'p n c 2' => { number => 30, schoenflies => 'c_2v^6', settings => ['p c n 2', 'p 2 n a', 'p 2 a n', 'p b 2 n', 'p n 2 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2']], }, 'p m n 21' => { number => 31, schoenflies => 'c_2v^7', settings => ['p n m 21', 'p 21 m n', 'p 21 n m', 'p n 21 m', 'p m 21 n' ], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'p b a 2' => { number => 32, schoenflies => 'c_2v^8', settings => ['p b a 2', 'p 2 c b', 'p 2 c b', 'p c 2 a', 'p c 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p n a 21' => { number => 33, schoenflies => 'c_2v^9', settings => ['p b n 21', 'p 21 n b', 'p 21 c n', 'p c 21 n', 'p n 21 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'p n n 2' => { number => 34, schoenflies => 'c_2v^10', settings => ['p n n 2', 'p 2 n n', 'p 2 n n', 'p n 2 n', 'p n 2 n' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'c m m 2' => { number => 35, schoenflies => 'c_2v^11', settings => ['c m m 2', 'a 2 m m', 'a 2 m m', 'b m 2 m', 'b m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'c m c 21' => { number => 36, schoenflies => 'c_2v^12', settings => ['c c m 21', 'a 21 m a', 'a 21 a m', 'b b 21 m', 'b m 21 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'c c c 2' => { number => 37, schoenflies => 'c_2v^13', settings => ['c c c 2', 'a 2 a a', 'a 2 a a', 'b b 2 b', 'b b 2 b' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'a m m 2' => { number => 38, schoenflies => 'c_2v^14', settings => ['b m m 2', 'b 2 m m', 'c 2 m m', 'c m 2 m', 'a m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'a b m 2' => { number => 39, schoenflies => 'c_2v^15', settings => ['b m a 2', 'b 2 c m', 'c 2 m b', 'c m 2 a', 'a c 2 m' ], new_symbol => 'a e m 2', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '$z']], }, 'a m a 2' => { number => 40, schoenflies => 'c_2v^16', settings => ['b b m 2', 'b 2 m b', 'c 2 c m', 'c c m 2', 'a m 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'a b a 2' => { number => 41, schoenflies => 'c_2v^17', settings => ['b b a 2', 'b 2 c b', 'c 2 c b', 'c c 2 a', 'a c 2 a' ], new_symbol => 'a e a 2', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'f m m 2' => { number => 42, schoenflies => 'c_2v^18', settings => ['f m m 2', 'f 2 m m', 'f 2 m m', 'f m 2 m', 'f m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'f d d 2' => { number => 43, schoenflies => 'c_2v^19', settings => ['f d d 2', 'f 2 d d', 'f 2 d d', 'f d 2 d', 'f d 2 d' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/4', '-$y+1/4', '$z+1/4'], ['-$x+1/4', '$y+1/4', '$z+1/4']], }, 'i m m 2' => { number => 44, schoenflies => 'c_2v^20', settings => ['i m m 2', 'i 2 m m', 'i 2 m m', 'i m 2 m', 'i m 2 m' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'i b a 2' => { number => 45, schoenflies => 'c_2v^21', settings => ['i b a 2', 'i 2 c b', 'i 2 c b', 'i c 2 a', 'i c 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'i m a 2' => { number => 46, schoenflies => 'c_2v^22', settings => ['i b m 2', 'i 2 m b', 'i 2 c m', 'i c 2 m', 'i m 2 a' ], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p m m m' => { number => 47, schoenflies => 'd_2h^1', full => 'p 2/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'p n n n' => { number => 48, schoenflies => 'd_2h^2', full => 'p 2/n 2/n 2/n', shiftvec => [1/4, 1/4, 1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2']], }, 'p c c m' => { number => 49, schoenflies => 'd_2h^3', full => 'p 2/c 2/c 2/m', settings => ['p c c m', 'p m a a', 'p m a a', 'p b m b', 'p b m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'p b a n' => { number => 50, schoenflies => 'd_2h^4', full => 'p 2/b 2/a 2/n', settings => ['p b a n', 'p n c b', 'p n c b', 'p c n a', 'p c n a'], shiftvec => [1/4, 1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z'], ['-$x', '$y+1/2', '$z']], }, 'p m m a' => { number => 51, schoenflies => 'd_2h^5', full => 'p 21/m 2/m 2/a', settings => ['p m m b', 'p b m m', 'p c m m', 'p m c m', 'p m a m'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x+1/2', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p n n a' => { number => 52, schoenflies => 'd_2h^6', full => 'p 2/n 21/n 2/a', settings => ['p n n b', 'p b n n', 'p c n n', 'p n c n', 'p n a n'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2']], }, 'p m n a' => { number => 53, schoenflies => 'd_2h^7', full => 'p 2/m 2/n 21/a', settings => ['p n m b', 'p b m n', 'p c n m', 'p n c m', 'p m a n'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'p c c a' => { number => 54, schoenflies => 'd_2h^8', full => 'p 21/c 2/c 2/a', settings => ['p c c b', 'p b a a', 'p c a a', 'p b c b', 'p b a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'p b a m' => { number => 55, schoenflies => 'd_2h^9', full => 'p 21/b 21/a 2/m', settings => ['p b a m', 'p m c b', 'p m c b', 'p c m a', 'p c m a'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p c c n' => { number => 56, schoenflies => 'd_2h^10', full => 'p 21/c 21/c 2/n', settings => ['p c c n', 'p n a a', 'p n a a', 'p b n b', 'p b n a'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y', '$z+1/2']], }, 'p b c m' => { number => 57, schoenflies => 'd_2h^11', full => 'p 2/b 21/c 21/m', settings => ['p c a m', 'p m c a', 'p m a b', 'p b m a', 'p c m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '$z']], }, 'p n n m' => { number => 58, schoenflies => 'd_2h^12', full => 'p 21/n 21/n 2/m', settings => ['p n n m', 'p m n n', 'p m n n', 'p n m n', 'p n m n'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'p m m n' => { number => 59, schoenflies => 'd_2h^13', full => 'p 21/m 21/m 2/n', shiftvec => [1/4, 1/4, 0], settings => ['p m m n', 'p n m m', 'p n m m', 'p m n m', 'p m n m'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '$z']], }, 'p b c n' => { number => 60, schoenflies => 'd_2h^14', full => 'p 21/b 2/c 21/n', settings => ['p c a n', 'p n c a', 'p n a b', 'p b n a', 'p c n b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p b c a' => { number => 61, schoenflies => 'd_2h^15', full => 'p 21/b 21/c 21/a', settings => ['p c a b', 'p b c a', 'p c a b', 'p b c a', 'p c a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z']], }, 'p n m a' => { number => 62, schoenflies => 'd_2h^16', full => 'p 21/n 21/m 21/a', settings => ['p m n b', 'p b n m', 'p c m n', 'p m c n', 'p n a m'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z+1/2']], }, 'c m c m' => { number => 63, schoenflies => 'd_2h^17', full => 'c 2/m 2/c 21/m', settings => ['c c m m', 'a m m a', 'a m a m', 'b b m m', 'b m m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z']], }, 'c m c a' => { number => 64, schoenflies => 'd_2h^18', full => 'c 2/m 2/c 21/a', new_symbol => 'c m c e', settings => ['c c m b', 'a b m a', 'a c a m', 'b b c m', 'b m a b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x', '$y', '$z']], }, 'c m m m' => { number => 65, schoenflies => 'd_2h^19', full => 'c 2/m 2/m 2/m', settings => ['c m m m', 'a m m m', 'a m m m', 'b m m m', 'b m m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'c c c m' => { number => 66, schoenflies => 'd_2h^20', full => 'c 2/c 2/c 2/m', settings => ['c c c m', 'a m a a', 'a m a a', 'b b m b', 'b b m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2']], }, 'c m m a' => { number => 67, schoenflies => 'd_2h^21', full => 'c 2/m 2/m 2/a', new_symbol => 'c m m e', settings => ['c m m b', 'a b m m', 'a c m m', 'b m c m', 'b m a m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z'], ['-$x', '$y', '$z']], }, 'c c c a' => { number => 68, schoenflies => 'd_2h^22', full => 'c 2/c 2/c 2/a', new_symbol => 'c c c e', shiftvec => [0, 1/4, 1/4], settings => ['c c c b', 'a b a a', 'a c a a', 'b b c b', 'b b a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x+1/2', '-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x+1/2', '$y', '$z+1/2']], }, 'f m m m' => { number => 69, schoenflies => 'd_2h^23', full => 'f 2/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'f d d d' => { number => 70, schoenflies => 'd_2h^24', full => 'f 2/d 2/d 2/d', shiftvec => [-1/8, -1/8, -1/8], positions => [['$x', '$y', '$z'], ['-$x+3/4', '-$y+3/4', '$z'], ['-$x+3/4', '$y', '-$z+3/4'], ['$x', '-$y+3/4', '-$z+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/4', '$y+1/4', '-$z'], ['$x+1/4', '-$y', '$z+1/4'], ['-$x', '$y+1/4', '$z+1/4']], }, 'i m m m' => { number => 71, schoenflies => 'd_2h^25', full => 'i 2/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z']], }, 'i b a m' => { number => 72, schoenflies => 'd_2h^26', full => 'i 2/b 2/a 2/m', settings => ['i b a m', 'i m c b', 'i m c b', 'i c m a', 'i c m a'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z']], }, 'i b c a' => { number => 73, schoenflies => 'd_2h^27', full => '1 21/b 21/c 21/a', settings => ['i c a b', 'i b c a', 'i c a b', 'i b c a', 'i c a b'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z']], }, 'i m m a' => { number => 74, schoenflies => 'd_2h^28', full => 'i 21/m 21/m 21/a', settings => ['i m m b', 'i b m m', 'i c m m', 'i m c m', 'i m a m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z'], ['-$x', '$y+1/2', '-$z'], ['$x', '-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y+1/2', '-$z'], ['$x', '-$y+1/2', '$z'], ['-$x', '$y', '$z']], }, ## tetragonal groups 'p 4' => { number => 75, schoenflies => 'c_4^1', settings => ['c 4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z']], }, 'p 41' => { number => 76, schoenflies => 'c_4^2', settings => ['c 41'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+1/4'], ['$y', '-$x', '$z+3/4']], }, 'p 42' => { number => 77, schoenflies => 'c_4^3', settings => ['c 42'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2']], }, 'p 43' => { number => 78, schoenflies => 'c_4^4', settings => ['c 43'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+3/4'], ['$y', '-$x', '$z+1/4']], }, 'i 4' => { number => 79, schoenflies => 'c_4^5', settings => ['f 4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z']], }, 'i 41' => { number => 80, schoenflies => 'c_4^6', settings => ['f 41'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4']], }, 'p -4' => { number => 81, schoenflies => 's_4^1', settings => ['c -4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'i -4' => { number => 82, schoenflies => 's_4^2', settings => ['f -4'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'p 4/m' => { number => 83, schoenflies => 'c_4h^1', settings => ['c 4/m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'p 42/m' => { number => 84, schoenflies => 'c_4h^2', settings => ['c 42/m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z+1/2'], ['-$y', '$x', '-$z+1/2']], }, 'p 4/n' => { number => 85, schoenflies => 'c_4h^3', settings => ['c 4/a'], shiftvec => [-1/4, 1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z'], ['$y', '-$x+1/2', '$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z'], ['-$y', '$x+1/2', '-$z']], }, 'p 42/n' => { number => 86, schoenflies => 'c_4h^4', settings => ['c 42/a'], shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x', '-$z+1/2']], }, 'i 4/m' => { number => 87, schoenflies => 'c_4h^5', settings => ['f 4/m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z']], }, 'i 41/a' => { number => 88, schoenflies => 'c_4h^6', settings => ['f 41/d'], shiftvec => [0, -1/4, -1/8], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$y+3/4', '$x+1/4', '$z+1/4'], ['$y+3/4', '-$x+3/4', '$z+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$y+1/4', '-$x+3/4', '-$z+3/4'], ['-$y+1/4', '$x+1/4', '-$z+1/4']], }, 'p 4 2 2' => { number => 89, schoenflies => 'd_4^1', thirtyfive => 'p 4 2', settings => ['c 4 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p 4 21 2' => { number => 90, schoenflies => 'd_4^2', thirtyfive => 'p 4 21', settings => ['c 4 21 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z'], ['$y+1/2', '-$x+1/2', '$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p 41 2 2' => { number => 91, schoenflies => 'd_4^3', thirtyfive => 'p 41 2', settings => ['c 41 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+1/4'], ['$y', '-$x', '$z+3/4'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z+1/2'], ['$y', '$x', '-$z+3/4'], ['-$y', '-$x', '-$z+1/4']], }, 'p 41 21 2' => { number => 92, schoenflies => 'd_4^4', thirtyfive => 'p 41 21', settings => ['c 41 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x+1/2', '$z+3/4'], ['-$x+1/2', '$y+1/2', '-$z+1/4'], ['$x+1/2', '-$y+1/2', '-$z+3/4'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z+1/2']], }, 'p 42 2 2' => { number => 93, schoenflies => 'd_4^5', thirtyfive => 'p 42 2', settings => ['c 42 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2']], }, 'p 42 21 2' => { number => 94, schoenflies => 'd_4^6', thirtyfive => 'p 42 21', settings => ['c 42 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p 43 2 2' => { number => 95, schoenflies => 'd_4^7', thirtyfive => 'p 43 2', settings => ['c 43 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y', '$x', '$z+3/4'], ['$y', '-$x', '$z+1/4'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z+1/2'], ['$y', '$x', '-$z+1/4'], ['-$y', '-$x', '-$z+3/4']], }, 'p 43 21 2' => { number => 96, schoenflies => 'd_4^8', thirtyfive => 'p 43 21', settings => ['c 43 2 21'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+3/4'], ['$y+1/2', '-$x+1/2', '$z+1/4'], ['-$x+1/2', '$y+1/2', '-$z+3/4'], ['$x+1/2', '-$y+1/2', '-$z+1/4'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z+1/2']], }, 'i 4 2 2' => { number => 97, schoenflies => 'd_4^9', thirtyfive => 'i 4 2', settings => ['f 4 2 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'i 41 2 2' => { number => 98, schoenflies => 'd_4^10', thirtyfive => 'i 41 2', settings => ['f 41 2 2'], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4'], ['-$x+1/2', '$y', '-$z+3/4'], ['$x', '-$y+1/2', '-$z+1/4'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y', '-$x', '-$z']], }, 'p 4 m m' => { number => 99, schoenflies => 'c_4v^1', settings => ['c 4 m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 4 b m' => { number => 100, schoenflies => 'c_4v^2', settings => ['c 4 m g1'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y+1/2', '$x+1/2', '$z']], }, 'p 42 c m' => { number => 101, schoenflies => 'd_4v^3', settings => ['c 42 m c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 42 n m' => { number => 102, schoenflies => 'c_4v^4', settings => ['c 42 m g2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 4 c c' => { number => 103, schoenflies => 'c_4v^5', settings => ['c 4 c c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p 4 n c' => { number => 104, schoenflies => 'p_4v^6', settings => ['c 4 c g2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 42 m c' => { number => 105, schoenflies => 'c_4v^7', settings => ['c 42 c m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p 42 b c' => { number => 106, schoenflies => 'c_4v^8', settings => ['c 42 c g1'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'i 4 m m' => { number => 107, schoenflies => 'c_4v^9', settings => ['f 4 m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'i 4 c m' => { number => 108, schoenflies => 'c_4v^10', settings => ['f 4 m c'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'i 41 m d' => { number => 109, schoenflies => 'c_4v^11', settings => ['f 41 d m'], # is that right? positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4'], ['$x', '-$y', '$z'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y', '-$x+1/2', '$z+1/4'], ['$y+1/2', '$x', '$z+3/4']], }, 'i 41 c d' => { number => 110, schoenflies => 'c_4v^12', settings => ['f 41 d c'], # is that right? positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/4'], ['$y+1/2', '-$x', '$z+3/4'], ['$x', '-$y', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y', '-$x+1/2', '$z+3/4'], ['$y+1/2', '$x', '$z+1/4']], }, 'p -4 2 m' => { number => 111, schoenflies => 'd_2d^1', settings => ['c -4 m 2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p -4 2 c' => { number => 112, schoenflies => 'd_2d^2', settings => ['c -4 c 2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p -4 21 m' => { number => 113, schoenflies => 'd_2d^3', settings => ['c -4 m 21'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y+1/2', '$x+1/2', '$z']], }, 'p -4 21 c' => { number => 114, schoenflies => 'd_2d^4', settings => ['c -4 c 21'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p -4 m 2' => { number => 115, schoenflies => 'd_2d^5', settings => ['c -4 2 m'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'p -4 c 2' => { number => 116, schoenflies => 'd_2d^6', settings => ['c -4 2 c'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2']], }, 'p -4 b 2' => { number => 117, schoenflies => 'd_2d^7', settings => ['c -4 2 g'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['$y+1/2', '$x+1/2', '-$z'], ['-$y+1/2', '-$x+1/2', '-$z']], }, 'p -4 n 2' => { number => 118, schoenflies => 'd_2d^8', settings => ['c -4 2 g'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2']], }, 'i -4 m 2' => { number => 119, schoenflies => 'd_2d^9', settings => ['f -4 2 m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z']], }, 'i -4 c 2' => { number => 120, schoenflies => 'd_2d^10', settings => ['f -4 2 c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2']], }, 'i -4 2 m' => { number => 121, schoenflies => 'd_2d^11', settings => ['f -4 m 2'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'i -4 2 d' => { number => 122, schoenflies => 'd_2d^12', settings => ['f -4 d 2'], # is that right? positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['-$x+1/2', '$y', '-$z+3/4'], ['$x+1/2', '-$y', '-$z+3/4'], ['-$y+1/2', '-$x', '$z+3/4'], ['$y+1/2', '$x', '$z+3/4']], }, 'p 4/m m m' => { number => 123, schoenflies => 'd_4h^1', full => 'p 4/m 2/m 2/m', settings => ['c 4/m m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 4/m c c' => { number => 124, schoenflies => 'd_4h^2', full => 'p 4/m 2/c 2/c', settings => ['c 4/m c c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z'], # 3 ['$y', '-$x', '$z'], # 4 ['-$x', '$y', '-$z+1/2'], # 5 ['$x', '-$y', '-$z+1/2'], # 6 ['$y', '$x', '-$z+1/2'], # 7 ['-$y', '-$x', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z'], # 11 ['-$y', '$x', '-$z'], # 12 ['$x', '-$y', '$z+1/2'], # 13 ['-$x', '$y', '$z+1/2'], # 14 ['-$y', '-$x', '$z+1/2'], # 15 ['$y', '$x', '$z+1/2']], # 16 }, 'p 4/n b m' => { # is that right? number => 125, schoenflies => 'd_4h^3', full => 'p 4/n 2/b 2/m', settings => ['c 4/a m b'], # is that right? shiftvec => [-1/4, -1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x+1/2', '$y', '-$z'], # 5 ['$x', '-$y+1/2', '-$z'], # 6 ['$y', '$x', '-$z'], # 7 ['-$y+1/2', '-$x+1/2', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x+1/2', '-$y', '$z'], # 13 ['-$x', '$y+1/2', '$z'], # 14 ['-$y', '-$x', '$z'], # 15 ['$y+1/2', '$x+1/2', '$z']], }, 'p 4/n n c' => { number => 126, schoenflies => 'd_4h^4', full => 'p 4/n 2/n 2/c', settings => ['c 4/a c n'], shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x+1/2', '$y', '-$z+1/2'], # 5 ['$x', '-$y+1/2', '-$z+1/2'], # 6 ['$y', '$x', '-$z+1/2'], # 7 ['-$y+1/2', '-$x+1/2', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x+1/2', '-$y', '$z+1/2'], # 13 ['-$x', '$y+1/2', '$z+1/2'], # 14 ['-$y', '-$x', '$z+1/2'], # 15 ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 4/m b m' => { number => 127, schoenflies => 'd_4h^5', full => 'p 4/m 21/b 2/m', settings => ['c 4/m m b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z'], # 3 ['$y', '-$x', '$z'], # 4 ['-$x+1/2', '$y+1/2', '-$z'], # 5 ['$x+1/2', '-$y+1/2', '-$z'], # 6 ['$y+1/2', '$x+1/2', '-$z'], # 7 ['-$y+1/2', '-$x+1/2', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z'], # 11 ['-$y', '$x', '-$z'], # 12 ['$x+1/2', '-$y+1/2', '$z'], # 13 ['-$x+1/2', '$y+1/2', '$z'], # 14 ['-$y+1/2', '-$x+1/2', '$z'], # 15 ['$y+1/2', '$x+1/2', '$z']], }, 'p 4/m n c' => { number => 128, schoenflies => 'd_4h^6', full => 'p 4/m 21/n 2/c', settings => ['c 4/m c n'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z'], # 3 ['$y', '-$x', '$z'], # 4 ['-$x+1/2', '$y+1/2', '-$z+1/2'], # 5 ['$x+1/2', '-$y+1/2', '-$z+1/2'], # 6 ['$y+1/2', '$x+1/2', '-$z+1/2'], # 7 ['-$y+1/2', '-$x+1/2', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z'], # 11 ['-$y', '$x', '-$z'], # 12 ['$x+1/2', '-$y+1/2', '$z+1/2'], # 13 ['-$x+1/2', '$y+1/2', '$z+1/2'], # 14 ['-$y+1/2', '-$x+1/2', '$z+1/2'], # 15 ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 4/n m m' => { number => 129, schoenflies => 'd_4h^7', full => 'p 4/n 21/m 2/m', settings => ['c 4/a m m'], shiftvec => [1/4, -1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x', '$y+1/2', '-$z'], # 5 ['$x+1/2', '-$y', '-$z'], # 6 ['$y+1/2', '$x+1/2', '-$z'], # 7 ['-$y', '-$x', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x', '-$y+1/2', '$z'], # 13 ['-$x+1/2', '$y', '$z'], # 14 ['-$y+1/2', '-$x+1/2', '$z'], # 15 ['$y', '$x', '$z']], }, 'p 4/n c c' => { number => 130, schoenflies => 'd_4h^8', full => 'p 4/n 21/c 2/c', settings => ['c 4/a c c'], shiftvec => [-1/4, -1/4, 0], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], # 2 ['-$y+1/2', '$x', '$z'], # 3 ['$y', '-$x+1/2', '$z'], # 4 ['-$x', '$y+1/2', '-$z+1/2'], # 5 ['$x+1/2', '-$y', '-$z+1/2'], # 6 ['$y+1/2', '$x+1/2', '-$z+1/2'], # 7 ['-$y', '-$x', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x+1/2', '$y+1/2', '-$z'], # 10 ['$y+1/2', '-$x', '-$z'], # 11 ['-$y', '$x+1/2', '-$z'], # 12 ['$x', '-$y+1/2', '$z+1/2'], # 13 ['-$x+1/2', '$y', '$z+1/2'], # 14 ['-$y+1/2', '-$x+1/2', '$z+1/2'], # 15 ['$y', '$x', '$z+1/2']], }, 'p 42/m m c' => { number => 131, schoenflies => 'd_4h^9', full => 'p 42/m 2/m 2/c', settings => ['c 42/m c m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z+1/2'], # 3 ['$y', '-$x', '$z+1/2'], # 4 ['-$x', '$y', '-$z'], # 5 ['$x', '-$y', '-$z'], # 6 ['$y', '$x', '-$z+1/2'], # 7 ['-$y', '-$x', '-$z+1/2'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z+1/2'], # 11 ['-$y', '$x', '-$z+1/2'], # 12 ['$x', '-$y', '$z'], # 13 ['-$x', '$y', '$z'], # 14 ['-$y', '-$x', '$z+1/2'], # 15 ['$y', '$x', '$z+1/2']], }, 'p 42/m c m' => { number => 132, schoenflies => 'd_4h^10', full => 'p 42/m 2/c 2/m', settings => ['c 42/m m c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], # 2 ['-$y', '$x', '$z+1/2'], # 3 ['$y', '-$x', '$z+1/2'], # 4 ['-$x', '$y', '-$z+1/2'], # 5 ['$x', '-$y', '-$z+1/2'], # 6 ['$y', '$x', '-$z'], # 7 ['-$y', '-$x', '-$z'], # 8 ['-$x', '-$y', '-$z'], # 9 ['$x', '$y', '-$z'], # 10 ['$y', '-$x', '-$z+1/2'], # 11 ['-$y', '$x', '-$z+1/2'], # 12 ['$x', '-$y', '$z+1/2'], # 13 ['-$x', '$y', '$z+1/2'], # 14 ['-$y', '-$x', '$z'], # 15 ['$y', '$x', '$z']], }, 'p 42/n b c' => { number => 133, schoenflies => 'd_4h^11', full => 'p 42/n 2/b 2/c', settings => ['c 42/a c b'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y', '-$z'], ['$x', '-$y+1/2', '-$z'], ['$y', '$x', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '$z'], ['-$x', '$y+1/2', '$z'], ['-$y', '-$x', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 42/n n m' => { number => 134, schoenflies => 'd_4h^12', full => 'p 42/n 2/n 2/m', settings => ['c 42/a m n'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$y', '$x', '-$z'], ['-$y+1/2', '-$x+1/2', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y+1/2', '$x+1/2', '$z']], }, 'p 42/m b c' => { number => 135, schoenflies => 'd_4h^13', full => 'p 42/m 21/b 2/c', settings => ['c 42/m c b'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z+1/2'], ['$y', '-$x', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y+1/2', '-$z'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z+1/2'], ['-$y', '$x', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y+1/2', '$z'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2']], }, 'p 42/m n m' => { number => 136, schoenflies => 'd_4h^14', full => 'p 42/m 21/n 2/m', settings => ['c 42/m m n'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z+1/2'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z+1/2'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'p 42/n m c' => { number => 137, schoenflies => 'd_4h^15', full => 'p 42/n 21/m 2/c', settings => ['c 42/a c m'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '-$z'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '$z'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'p 42/n c m' => { number => 138, schoenflies => 'd_4h^16', full => 'p 42/n 21/c 2/m', settings => ['c 42/a m c'], shiftvec => [-1/4, 1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$y+1/2', '$x', '$z+1/2'], ['$y', '-$x+1/2', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y', '-$z+1/2'], ['$y+1/2', '$x+1/2', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$y+1/2', '-$x', '-$z+1/2'], ['-$y', '$x+1/2', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y', '$x', '$z']], }, 'i 4/m m m' => { number => 139, schoenflies => 'd_4h^17', full => 'i 4/m 2/m 2/m', settings => ['f 4/m m m'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z']], }, 'i 4/m c m' => { number => 140, schoenflies => 'd_4h^18', full => 'i 4/m 2/c 2/m', settings => ['f 4/m m c'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$y', '$x', '$z'], ['$y', '-$x', '$z'], ['-$x', '$y', '-$z+1/2'], ['$x', '-$y', '-$z+1/2'], ['$y', '$x', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '-$y', '$z+1/2'], ['-$x', '$y', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['$y', '$x', '$z+1/2']], }, 'i 41/a m d' => { number => 141, schoenflies => 'd_4h^19', full => 'i 41/a 2/m 2/d', settings => ['f 41/d d m'], shiftvec => [0, 1/4, -1/8], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y', '-$z'], ['$y+1/4', '$x+3/4', '-$z+1/4'], ['-$y+1/4', '-$x+1/4', '-$z+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y', '$z'], ['-$y+3/4', '-$x+1/4', '$z+3/4'], ['$y+3/4', '$x+3/4', '$z+1/4']], }, 'i 41/a c d' => { number => 142, schoenflies => 'd_4h^20', full => 'i 41/a 2/c 2/d', settings => ['f 41/d d c'], shiftvec => [0, 1/4, -1/8], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$x+1/2', '$y', '-$z'], ['$x', '-$y', '-$z+1/2'], ['$y+1/4', '$x+3/4', '-$z+3/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$x+1/2', '-$y', '$z'], ['-$x', '$y', '$z+1/2'], ['-$y+3/4', '-$x+1/4', '$z+1/4'], ['$y+3/4', '$x+3/4', '$z+3/4']], }, ## trigonal groups 'p 3' => { number => 143, schoenflies => 'c_3^1', positions => [ ['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'] ], }, 'p 31' => { number => 144, schoenflies => 'c_3^2', positions => [ ['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'] ], }, 'p 32' => { number => 145, schoenflies => 'c_3^3', positions => [ ['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'] ], }, 'r 3' => { number => 146, schoenflies => 'c_3^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'] ], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x']], }, 'p -3' => { number => 147, schoenflies => 'c_3i^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z']], }, 'r -3' => { number => 148, schoenflies => 'c_3i^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$x', '-$y', '-$z'], ['-$z', '-$x', '-$y'], ['-$y', '-$z', '-$x']], }, 'p 3 1 2' => { number => 149, schoenflies => 'd_3^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p 3 2 1' => { number => 150, schoenflies => 'd_3^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z']], }, 'p 31 1 2' => { number => 151, schoenflies => 'd_3^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$y', '-$x', '-$z+2/3'], ['-$x+$y', '$y', '-$z+1/3'], ['$x', '$x-$y', '-$z']], }, 'p 31 2 1' => { number => 152, schoenflies => 'd_3^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z+2/3'], ['-$x', '-$x+$y', '-$z+1/3']], }, 'p 32 1 2' => { number => 153, schoenflies => 'd_3^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$y', '-$x', '-$z+1/3'], ['-$x+$y', '$y', '-$z+2/3'], ['$x', '$x-$y', '-$z']], }, 'p 32 2 1' => { number => 154, schoenflies => 'd_3^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z+1/3'], ['-$x', '-$x+$y', '-$z+2/3']], }, 'r 3 2' => { number => 155, schoenflies => 'd_3^7', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$y', '-$x', '-$z'], ['-$x', '-$z', '-$y'], ['-$z', '-$y', '-$x']], }, 'p 3 m 1' => { number => 156, schoenflies => 'c_3v^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], }, 'p 3 1 m' => { number => 157, schoenflies => 'c_3v^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 3 c 1' => { number => 158, schoenflies => 'c_3v^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], }, 'p 3 1 c' => { number => 159, schoenflies => 'c_3v^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'r 3 m' => { number => 160, schoenflies => 'c_3v^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['$y', '$x', '$z'], ['$x', '$z', '$y'], ['$z', '$y', '$x']], }, 'r 3 c' => { number => 161, schoenflies => 'c_3v^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'p -3 1 m' => { number => 162, schoenflies => 'd_3d^1', full => 'p -3 1 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p -3 1 c' => { number => 163, schoenflies => 'd_3d^2', full => 'p -3 1 2/c', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p -3 m 1' => { number => 164, schoenflies => 'd_3d^3', full => 'p -3 2/m 1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], }, 'p -3 c 1' => { number => 165, full => 'p -3 2/c 1', schoenflies => 'd_3d^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], }, 'r -3 m' => { number => 166, schoenflies => 'd_3d^5', full => 'r -3 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$y', '-$x', '-$z'], ['-$x', '-$z', '-$y'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['-$z', '-$x', '-$y'], ['-$y', '-$z', '-$x'], ['$y', '$x', '$z'], ['$x', '$z', '$y'], ['$z', '$y', '$x']], }, 'r -3 c' => { number => 167, schoenflies => 'd_3d^6', full => 'r -3 2/c', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2']], rhombohedral => [['$x', '$y', '$z'], ['$z', '$x', '$y'], ['$y', '$z', '$x'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['-$z', '-$x', '-$y'], ['-$y', '-$z', '-$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, ## hexagonal groups 'p 6' => { number => 168, schoenflies => 'c_6^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z']], }, 'p 61' => { number => 169, schoenflies => 'c_6^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+5/6'], ['$x-$y', '$x', '$z+1/6']], }, 'p 65' => { number => 170, schoenflies => 'c_6^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/6'], ['$x-$y', '$x', '$z+5/6']], }, 'p 62' => { number => 171, schoenflies => 'c_6^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+2/3'], ['$x-$y', '$x', '$z+1/3']], }, 'p 64' => { number => 172, schoenflies => 'c_6^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+1/3'], ['$x-$y', '$x', '$z+2/3']], }, 'p 63' => { number => 173, schoenflies => 'c_6^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2']], }, 'p -6' => { number => 174, schoenflies => 'c_3h^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z']], }, 'p 6/m' => { number => 175, schoenflies => 'c_6h^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z']], }, 'p 63/m' => { number => 176, schoenflies => 'c_6h^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2']], }, 'p 6 2 2' => { number => 177, schoenflies => 'd_6^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p 61 2 2' => { number => 178, schoenflies => 'd_6^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+5/6'], ['$x-$y', '$x', '$z+1/6'], ['$y', '$x', '-$z+1/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+2/3'], ['-$y', '-$x', '-$z+5/6'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/6']], }, 'p 65 2 2' => { number => 179, schoenflies => 'd_6^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/6'], ['$x-$y', '$x', '$z+5/6'], ['$y', '$x', '-$z+2/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+1/3'], ['-$y', '-$x', '-$z+1/6'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+5/6']], }, 'p 62 2 2' => { number => 180, schoenflies => 'd_6^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+2/3'], ['-$x+$y', '-$x', '$z+1/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+2/3'], ['$x-$y', '$x', '$z+1/3'], ['$y', '$x', '-$z+2/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+1/3'], ['-$y', '-$x', '-$z+2/3'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z+1/3']], }, 'p 64 2 2' => { number => 181, schoenflies => 'd_6^5', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z+1/3'], ['-$x+$y', '-$x', '$z+2/3'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z+1/3'], ['$x-$y', '$x', '$z+2/3'], ['$y', '$x', '-$z+1/3'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z+2/3'], ['-$y', '-$x', '-$z+1/3'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z+2/3']], }, 'p 63 2 2' => { number => 182, schoenflies => 'd_6^6', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2']], }, 'p 6 m m' => { number => 183, schoenflies => 'c_6v^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 6 c c' => { number => 184, schoenflies => 'c_6v^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p 63 c m' => { number => 185, schoenflies => 'c_6v^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 63 m c' => { number => 186, schoenflies => 'c_6v^4', shorthand => ['graphite', 'gra'], positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p -6 m 2' => { number => 187, schoenflies => 'd_3h^1', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p -6 c 2' => { number => 188, schoenflies => 'd_3h^2', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z']], }, 'p -6 2 m' => { number => 189, schoenflies => 'd_3h^3', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p -6 2 c' => { number => 190, schoenflies => 'd_3h^4', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p 6/m m m' => { number => 191, schoenflies => 'd_6h^1', full => 'p 6/m 2/m 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 6/m c c' => { number => 192, schoenflies => 'd_6h^2', full => 'p 6/m 2/c 2/c', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z'], ['$y', '-$x+$y', '$z'], ['$x-$y', '$x', '$z'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z'], ['-$y', '$x-$y', '-$z'], ['-$x+$y', '-$x', '-$z'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, 'p 63/m c m' => { number => 193, schoenflies => 'd_6h^3', full => 'p 63/m 2/c 2/m', positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['$y', '$x', '-$z+1/2'], ['$x-$y', '-$y', '-$z+1/2'], ['-$x', '-$x+$y', '-$z+1/2'], ['-$y', '-$x', '-$z'], ['-$x+$y', '$y', '-$z'], ['$x', '$x-$y', '-$z'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['-$y', '-$x', '$z+1/2'], ['-$x+$y', '$y', '$z+1/2'], ['$x', '$x-$y', '$z+1/2'], ['$y', '$x', '$z'], ['$x-$y', '-$y', '$z'], ['-$x', '-$x+$y', '$z']], }, 'p 63/m m c' => { number => 194, schoenflies => 'd_6h^4', full => 'p 63/m 2/m 2/c', shorthand => ['hex', 'hcp'], positions => [['$x', '$y', '$z'], ['-$y', '$x-$y', '$z'], ['-$x+$y', '-$x', '$z'], ['-$x', '-$y', '$z+1/2'], ['$y', '-$x+$y', '$z+1/2'], ['$x-$y', '$x', '$z+1/2'], ['$y', '$x', '-$z'], ['$x-$y', '-$y', '-$z'], ['-$x', '-$x+$y', '-$z'], ['-$y', '-$x', '-$z+1/2'], ['-$x+$y', '$y', '-$z+1/2'], ['$x', '$x-$y', '-$z+1/2'], ['-$x', '-$y', '-$z'], ['$y', '-$x+$y', '-$z'], ['$x-$y', '$x', '-$z'], ['$x', '$y', '-$z+1/2'], ['-$y', '$x-$y', '-$z+1/2'], ['-$x+$y', '-$x', '-$z+1/2'], ['-$y', '-$x', '$z'], ['-$x+$y', '$y', '$z'], ['$x', '$x-$y', '$z'], ['$y', '$x', '$z+1/2'], ['$x-$y', '-$y', '$z+1/2'], ['-$x', '-$x+$y', '$z+1/2']], }, ## cubic groups 'p 2 3' => { number => 195, schoenflies => 't^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x']], }, 'f 2 3' => { number => 196, schoenflies => 't^2', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x']], }, 'i 2 3' => { number => 197, schoenflies => 't^3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x']], }, 'p 21 3' => { number => 198, schoenflies => 't^4', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2']], }, 'i 21 3' => { number => 199, schoenflies => 't^5', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2']], }, 'p m -3' => { number => 200, schoenflies => 't_h^1', full => 'p 2/m -3', thirtyfive => 'p m 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x']], }, 'p n -3' => { number => 201, schoenflies => 't_h^2', full => 'p 2/n -3', thirtyfive => 'p n 3', shiftvec => [ -1/4, -1/4, -1/4 ], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$z', '$x', '$y'], ['$z', '-$x+1/2', '-$y+1/2'], ['-$z+1/2', '-$x+1/2', '$y'], ['-$z+1/2', '$x', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y+1/2', '$z', '-$x+1/2'], ['$y', '-$z+1/2', '-$x+1/2'], ['-$y+1/2', '-$z+1/2', '$x'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$z', '-$x', '-$y'], ['-$z', '$x+1/2', '$y+1/2'], ['$z+1/2', '$x+1/2', '-$y'], ['$z+1/2', '-$x', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y+1/2', '-$z', '$x+1/2'], ['-$y', '$z+1/2', '$x+1/2'], ['$y+1/2', '$z+1/2', '-$x']], }, 'f m -3' => { number => 202, schoenflies => 't_h^3', full => 'f 2/m -3', thirtyfive => 'f m 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x']], }, 'f d -3' => { number => 203, schoenflies => 't_h^4', full => 'p 2/d -3', thirtyfive => 'f d 3', shiftvec => [ -1/8, -1/8, -1/8 ], positions => [['$x', '$y', '$z'], ['-$x+1/4', '-$y+1/4', '$z'], ['-$x+1/4', '$y', '-$z+1/4'], ['$x', '-$y+1/4', '-$z+1/4'], ['$z', '$x', '$y'], ['$z', '-$x+1/4', '-$y+1/4'], ['-$z+1/4', '-$x+1/4', '$y'], ['-$z+1/4', '$x', '-$y+1/4'], ['$y', '$z', '$x'], ['-$y+1/4', '$z', '-$x+1/4'], ['$y', '-$z+1/4', '-$x+1/4'], ['-$y+1/4', '-$z+1/4', '$x'], ['-$x', '-$y', '-$z'], ['$x+3/4', '$y+3/4', '-$z'], ['$x+3/4', '-$y', '$z+3/4'], ['-$x', '$y+3/4', '$z+3/4'], ['-$z', '-$x', '-$y'], ['-$z', '$x+3/4', '$y+3/4'], ['$z+3/4', '$x+3/4', '-$y'], ['$z+3/4', '-$x', '$y+3/4'], ['-$y', '-$z', '-$x'], ['$y+3/4', '-$z', '$x+3/4'], ['-$y', '$z+3/4', '$x+3/4'], ['$y+3/4', '$z+3/4', '-$x']], }, 'i m -3' => { number => 204, schoenflies => 't_h^5', full => 'i 2/m -3', thirtyfive => 'i m 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x']], }, 'p a -3' => { number => 205, schoenflies => 't_h^6', full => 'p 2/a -3', thirtyfive => 'p a 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/2', '$y'], ['$z+1/2', '$x', '-$y+1/2'], ['$z', '-$x+1/2', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y', '-$z+1/2', '$x+1/2'], ['-$y+1/2', '$z+1/2', '$x'], ['$y+1/2', '$z', '-$x+1/2']], }, 'i a -3' => { number => 206, schoenflies => 't_h^7', full => 'i 2/a -3', thirtyfive => 'i a 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/2', '$y'], ['$z+1/2', '$x', '-$y+1/2'], ['$z', '-$x+1/2', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y', '-$z+1/2', '$x+1/2'], ['-$y+1/2', '$z+1/2', '$x'], ['$y+1/2', '$z', '-$x+1/2']], }, 'p 4 3 2' => { number => 207, schoenflies => 'o^1', thirtyfive => 'p 4 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x']], }, 'p 42 3 2' => { number => 208, schoenflies => 'o^2', thirtyfive => 'p 42 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '-$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '$x+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2']], }, 'f 4 3 2' => { number => 209, schoenflies => 'o^3', thirtyfive => 'f 4 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x']], }, 'f 41 3 2' => { number => 210, schoenflies => 'o^4', thirtyfive => 'f 41 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '-$z+1/2'], ['$z', '$x', '$y'], ['$z+1/2', '-$x', '-$y+1/2'], ['-$z', '-$x+1/2', '$y+1/2'], ['-$z+1/2', '$x+1/2', '-$y'], ['$y', '$z', '$x'], ['-$y+1/2', '$z+1/2', '-$x'], ['$y+1/2', '-$z', '-$x+1/2'], ['-$y', '-$z+1/2', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+3/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+1/4', '-$x+3/4', '$z+3/4'], ['-$y+3/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+3/4'], ['-$x+3/4', '$z+3/4', '$y+1/4'], ['-$x+1/4', '-$z+1/4', '-$y+1/4'], ['$x+1/4', '-$z+3/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+3/4'], ['$z+1/4', '-$y+3/4', '$x+3/4'], ['-$z+3/4', '$y+3/4', '$x+1/4'], ['-$z+1/4', '-$y+1/4', '-$x+1/4']], }, 'i 4 3 2' => { number => 211, schoenflies => 'o^5', thirtyfive => 'i 4 3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x']], }, 'p 43 3 2' => { number => 212, schoenflies => 'o^6', thirtyfive => 'p 43 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+1/4', '$x+3/4', '-$z+3/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+3/4', '-$x+3/4', '$z+1/4'], ['-$y+3/4', '$x+1/4', '$z+3/4'], ['$x+1/4', '$z+3/4', '-$y+3/4'], ['-$x+3/4', '$z+1/4', '$y+3/4'], ['-$x+1/4', '-$z+1/4', '-$y+1/4'], ['$x+3/4', '-$z+3/4', '$y+1/4'], ['$z+1/4', '$y+3/4', '-$x+3/4'], ['$z+3/4', '-$y+3/4', '$x+1/4'], ['-$z+3/4', '$y+1/4', '$x+3/4'], ['-$z+1/4', '-$y+1/4', '-$x+1/4']], }, 'p 41 3 2' => { number => 213, schoenflies => 'o^7', thirtyfive => 'p 41 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/4'], ['-$x+1/4', '$z+3/4', '$y+1/4'], ['-$x+3/4', '-$z+3/4', '-$y+3/4'], ['$x+1/4', '-$z+1/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/4'], ['$z+1/4', '-$y+1/4', '$x+3/4'], ['-$z+1/4', '$y+3/4', '$x+1/4'], ['-$z+3/4', '-$y+3/4', '-$x+3/4']], }, 'i 41 3 2' => { number => 214, schoenflies => 'o^8', thirtyfive => 'i 41 3', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/4'], ['-$y+1/4', '-$x+1/4', '-$z+1/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/4'], ['-$x+1/4', '$z+3/4', '$y+1/4'], ['-$x+3/4', '-$z+3/4', '-$y+3/4'], ['$x+1/4', '-$z+1/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/4'], ['$z+1/4', '-$y+1/4', '$x+3/4'], ['-$z+1/4', '$y+3/4', '$x+1/4'], ['-$z+3/4', '-$y+3/4', '-$x+3/4']], }, 'p -4 3 m' => { number => 215, schoenflies => 't_d^1', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$z', '$y', '$x'], ['$z', '-$y', '-$x'], ['-$z', '$y', '-$x'], ['-$z', '-$y', '$x']], }, 'f -4 3 m' => { number => 216, schoenflies => 't_d^2', shorthand => ['zincblende', 'zns'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$z', '$y', '$x'], ['$z', '-$y', '-$x'], ['-$z', '$y', '-$x'], ['-$z', '-$y', '$x']], }, 'i -4 3 m' => { number => 217, schoenflies => 't_d^3', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '$z'], ['-$y', '-$x', '$z'], ['$y', '-$x', '-$z'], ['-$y', '$x', '-$z'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$z', '$y', '$x'], ['$z', '-$y', '-$x'], ['-$z', '$y', '-$x'], ['-$z', '-$y', '$x']], }, 'p -4 3 n' => { number => 218, schoenflies => 't_d^4', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2']], }, 'f -4 3 c' => { number => 219, schoenflies => 't_d^5', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2']], }, 'i -4 3 d' => { number => 220, schoenflies => 't_d^6', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+1/4', '$x+1/4', '$z+1/4'], ['-$y+1/4', '-$x+3/4', '$z+3/4'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$x+1/4', '$z+1/4', '$y+1/4'], ['-$x+3/4', '$z+3/4', '-$y+1/4'], ['-$x+1/4', '-$z+3/4', '$y+3/4'], ['$x+3/4', '-$z+1/4', '-$y+3/4'], ['$z+1/4', '$y+1/4', '$x+1/4'], ['$z+3/4', '-$y+1/4', '-$x+3/4'], ['-$z+3/4', '$y+3/4', '-$x+1/4'], ['-$z+1/4', '-$y+3/4', '$x+3/4']], }, 'p m -3 m' => { number => 221, schoenflies => 'o_h^1', full => 'p 4/m -3 2/m', thirtyfive => 'p m 3 m', shorthand => ['cubic', 'cscl', 'perov', 'perovskite'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z'], ['-$y', '$x', '-$z'], ['$y', '-$x', '-$z'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$z', '-$y', '$x'], ['-$z', '$y', '-$x'], ['$z', '-$y', '-$x'], ['$z', '$y', '$x']], }, 'p n -3 n' => { number => 222, schoenflies => 'o_h^2', full => 'p 4/n -3 2/n', thirtyfive => 'p n 3 n', shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$z', '$x', '$y'], ['$z', '-$x+1/2', '-$y+1/2'], ['-$z+1/2', '-$x+1/2', '$y'], ['-$z+1/2', '$x', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y+1/2', '$z', '-$x+1/2'], ['$y', '-$z+1/2', '-$x+1/2'], ['-$y+1/2', '-$z+1/2', '$x'], ['$y', '$x', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y', '-$x+1/2', '$z'], ['-$y+1/2', '$x', '$z'], ['$x', '$z', '-$y+1/2'], ['-$x+1/2', '$z', '$y'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x', '-$z+1/2', '$y'], ['$z', '$y', '-$x+1/2'], ['$z', '-$y+1/2', '$x'], ['-$z+1/2', '$y', '$x'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$z', '-$x', '-$y'], ['-$z', '$x+1/2', '$y+1/2'], ['$z+1/2', '$x+1/2', '-$y'], ['$z+1/2', '-$x', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y+1/2', '-$z', '$x+1/2'], ['-$y', '$z+1/2', '$x+1/2'], ['$y+1/2', '$z+1/2', '-$x'], ['-$y', '-$x', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y', '$x+1/2', '-$z'], ['$y+1/2', '-$x', '-$z'], ['-$x', '-$z', '$y+1/2'], ['$x+1/2', '-$z', '-$y'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x', '$z+1/2', '-$y'], ['-$z', '-$y', '$x+1/2'], ['-$z', '$y+1/2', '-$x'], ['$z+1/2', '-$y', '-$x'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'p m -3 n' => { number => 223, schoenflies => 'o_h^3', thirtyfive => 'p m 3 n', full => 'p 42/m -3 2/n', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '-$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '$x+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'p n -3 m' => { number => 224, schoenflies => 'o_h^4', full => 'p 42/n -3 2/m', thirtyfive => 'p n 3 m', shiftvec => [-1/4, -1/4, -1/4], positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y+1/2', '$z'], ['-$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '-$z+1/2'], ['$z', '$x', '$y'], ['$z', '-$x+1/2', '-$y+1/2'], ['-$z+1/2', '-$x+1/2', '$y'], ['-$z+1/2', '$x', '-$y+1/2'], ['$y+1/2', '$z', '$x+1/2'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z+1/2', '$x'], ['$y+1/2', '$x+1/2', '-$z'], ['-$y', '-$x', '-$z'], ['$y+1/2', '-$x', '$z+1/2'], ['-$y', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y'], ['-$x', '$z+1/2', '$y+1/2'], ['-$x', '-$z', '-$y'], ['$x+1/2', '-$z', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x'], ['$z+1/2', '-$y', '$x+1/2'], ['-$z', '$y+1/2', '$x+1/2'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y+1/2', '-$z'], ['$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '$z+1/2'], ['-$z', '-$x', '-$y'], ['-$z', '$x+1/2', '$y+1/2'], ['$z+1/2', '$x+1/2', '-$y'], ['$z+1/2', '-$x', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y+1/2', '-$z', '$x+1/2'], ['-$y', '$z+1/2', '$x+1/2'], ['$y+1/2', '$z+1/2', '-$x'], ['-$y+1/2', '-$x+1/2', '$z'], ['$y', '$x', '$z'], ['-$y+1/2', '$x', '-$z+1/2'], ['$y', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '$y'], ['$x', '-$z+1/2', '-$y+1/2'], ['$x', '$z', '$y'], ['-$x+1/2', '$z', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '$x'], ['-$z+1/2', '$y', '-$x+1/2'], ['$z', '-$y+1/2', '-$x+1/2'], ['$z', '$y', '$x']], }, 'f m -3 m' => { number => 225, schoenflies => 'o_h^5', full => 'f 4/m -3 2/m', thirtyfive => 'f m 3 m', shorthand => ['fcc', 'salt', 'nacl'], positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z'], ['-$y', '$x', '-$z'], ['$y', '-$x', '-$z'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$z', '-$y', '$x'], ['-$z', '$y', '-$x'], ['$z', '-$y', '-$x'], ['$z', '$y', '$x']], }, 'f m -3 c' => { number => 226, schoenflies => 'o_h^6', full => 'f 4/m -3 2/c', thirtyfive => 'f m 3 c', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y+1/2', '$x+1/2', '-$z+1/2'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '$z+1/2'], ['$x+1/2', '$z+1/2', '-$y+1/2'], ['-$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '-$z+1/2', '$y+1/2'], ['$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '$x+1/2'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y+1/2', '-$x+1/2', '$z+1/2'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+1/2', '$x+1/2', '-$z+1/2'], ['$y+1/2', '-$x+1/2', '-$z+1/2'], ['-$x+1/2', '-$z+1/2', '$y+1/2'], ['$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+1/2', '$z+1/2', '-$y+1/2'], ['-$z+1/2', '-$y+1/2', '$x+1/2'], ['-$z+1/2', '$y+1/2', '-$x+1/2'], ['$z+1/2', '-$y+1/2', '-$x+1/2'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'f d -3 m' => { number => 227, schoenflies => 'o_h^7', full => 'f 41/d -3 2/m', thirtyfive => 'f d 3 m', shorthand => ['diamond'], shiftvec => [-1/8, -1/8, -1/8], positions => [['$x', '$y', '$z'], ['-$x+3/4', '-$y+1/4', '$z+1/2'], ['-$x+1/4', '$y+1/2', '-$z+3/4'], ['$x+1/2', '-$y+3/4', '-$z+1/4'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+3/4', '-$y+1/4'], ['-$z+3/4', '-$x+1/4', '$y+1/2'], ['-$z+1/4', '$x+1/2', '-$y+3/4'], ['$y', '$z', '$x'], ['-$y+1/4', '$z+1/2', '-$x+3/4'], ['$y+1/2', '-$z+3/4', '-$x+1/4'], ['-$y+3/4', '-$z+1/4', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/2'], ['-$y', '-$x', '-$z'], ['$y+1/4', '-$x+1/2', '$z+3/4'], ['-$y+1/2', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/2'], ['-$x+1/2', '$z+3/4', '$y+1/4'], ['-$x', '-$z', '-$y'], ['$x+1/4', '-$z+1/2', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/2'], ['$z+1/4', '-$y+1/2', '$x+3/4'], ['-$z+1/2', '$y+3/4', '$x+1/4'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x+1/4', '$y+3/4', '-$z+1/2'], ['$x+3/4', '-$y+1/2', '$z+1/4'], ['-$x+1/2', '$y+1/4', '$z+3/4'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/4', '$y+3/4'], ['$z+1/4', '$x+3/4', '-$y+1/2'], ['$z+3/4', '-$x+1/2', '$y+1/4'], ['-$y', '-$z', '-$x'], ['$y+3/4', '-$z+1/2', '$x+1/4'], ['-$y+1/2', '$z+1/4', '$x+3/4'], ['$y+1/4', '$z+3/4', '-$x+1/2'], ['-$y+1/4', '-$x+3/4', '$z+1/2'], ['$y', '$x', '$z'], ['-$y+3/4', '$x+1/2', '-$z+1/4'], ['$y+1/2', '-$x+1/4', '-$z+3/4'], ['-$x+1/4', '-$z+3/4', '$y+1/2'], ['$x+1/2', '-$z+1/4', '-$y+3/4'], ['$x', '$z', '$y'], ['-$x+3/4', '$z+1/2', '-$y+1/4'], ['-$z+1/4', '-$y+3/4', '$x+1/2'], ['-$z+3/4', '$y+1/2', '-$x+1/4'], ['$z+1/2', '-$y+1/4', '-$x+3/4'], ['$z', '$y', '$x']], }, 'f d -3 c' => { number => 228, schoenflies => 'o_h^8', full => 'f 41/d -3 2/c', thirtyfive => 'f d 3 c', shiftvec => [ -3/8, -3/8, -3/8 ], positions => [['$x', '$y', '$z'], ['-$x+1/4', '-$y+3/4', '$z+1/2'], ['-$x+3/4', '$y+1/2', '-$z+1/4'], ['$x+1/2', '-$y+1/4', '-$z+3/4'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/4', '-$y+3/4'], ['-$z+1/4', '-$x+3/4', '$y+1/2'], ['-$z+3/4', '$x+1/2', '-$y+1/4'], ['$y', '$z', '$x'], ['-$y+3/4', '$z+1/2', '-$x+1/4'], ['$y+1/2', '-$z+1/4', '-$x+3/4'], ['-$y+1/4', '-$z+3/4', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z'], ['-$y+1/2', '-$x+1/2', '-$z+1/2'], ['$y+1/4', '-$x', '$z+3/4'], ['-$y', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y'], ['-$x', '$z+3/4', '$y+1/4'], ['-$x+1/2', '-$z+1/2', '-$y+1/2'], ['$x+1/4', '-$z', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x'], ['$z+1/4', '-$y', '$x+3/4'], ['-$z', '$y+3/4', '$x+1/4'], ['-$z+1/2', '-$y+1/2', '-$x+1/2'], ['-$x', '-$y', '-$z'], ['$x+3/4', '$y+1/4', '-$z+1/2'], ['$x+1/4', '-$y+1/2', '$z+3/4'], ['-$x+1/2', '$y+3/4', '$z+1/4'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+3/4', '$y+1/4'], ['$z+3/4', '$x+1/4', '-$y+1/2'], ['$z+1/4', '-$x+1/2', '$y+3/4'], ['-$y', '-$z', '-$x'], ['$y+1/4', '-$z+1/2', '$x+3/4'], ['-$y+1/2', '$z+3/4', '$x+1/4'], ['$y+3/4', '$z+1/4', '-$x+1/2'], ['-$y+1/4', '-$x+3/4', '$z'], ['$y+1/2', '$x+1/2', '$z+1/2'], ['-$y+3/4', '$x', '-$z+1/4'], ['$y', '-$x+1/4', '-$z+3/4'], ['-$x+1/4', '-$z+3/4', '$y'], ['$x', '-$z+1/4', '-$y+3/4'], ['$x+1/2', '$z+1/2', '$y+1/2'], ['-$x+3/4', '$z', '-$y+1/2'], ['-$z+1/4', '-$y+3/4', '$x'], ['-$z+3/4', '$y', '-$x+1/4'], ['$z', '-$y+1/4', '-$x+3/4'], ['$z+1/2', '$y+1/2', '$x+1/2']], }, 'i m -3 m' => { number => 229, schoenflies => 'o_h^9', full => 'i 4/m -3 2/m', shorthand => ['bcc'], thirtyfive => 'i m 3 m', positions => [['$x', '$y', '$z'], ['-$x', '-$y', '$z'], ['-$x', '$y', '-$z'], ['$x', '-$y', '-$z'], ['$z', '$x', '$y'], ['$z', '-$x', '-$y'], ['-$z', '-$x', '$y'], ['-$z', '$x', '-$y'], ['$y', '$z', '$x'], ['-$y', '$z', '-$x'], ['$y', '-$z', '-$x'], ['-$y', '-$z', '$x'], ['$y', '$x', '-$z'], ['-$y', '-$x', '-$z'], ['$y', '-$x', '$z'], ['-$y', '$x', '$z'], ['$x', '$z', '-$y'], ['-$x', '$z', '$y'], ['-$x', '-$z', '-$y'], ['$x', '-$z', '$y'], ['$z', '$y', '-$x'], ['$z', '-$y', '$x'], ['-$z', '$y', '$x'], ['-$z', '-$y', '-$x'], ['-$x', '-$y', '-$z'], ['$x', '$y', '-$z'], ['$x', '-$y', '$z'], ['-$x', '$y', '$z'], ['-$z', '-$x', '-$y'], ['-$z', '$x', '$y'], ['$z', '$x', '-$y'], ['$z', '-$x', '$y'], ['-$y', '-$z', '-$x'], ['$y', '-$z', '$x'], ['-$y', '$z', '$x'], ['$y', '$z', '-$x'], ['-$y', '-$x', '$z'], ['$y', '$x', '$z'], ['-$y', '$x', '-$z'], ['$y', '-$x', '-$z'], ['-$x', '-$z', '$y'], ['$x', '-$z', '-$y'], ['$x', '$z', '$y'], ['-$x', '$z', '-$y'], ['-$z', '-$y', '$x'], ['-$z', '$y', '-$x'], ['$z', '-$y', '-$x'], ['$z', '$y', '$x']], }, 'i a -3 d' => { number => 230, schoenflies => 'o_h^10', full => 'i 41/a -3 2/d', thirtyfive => 'i a 3 d', positions => [['$x', '$y', '$z'], ['-$x+1/2', '-$y', '$z+1/2'], ['-$x', '$y+1/2', '-$z+1/2'], ['$x+1/2', '-$y+1/2', '-$z'], ['$z', '$x', '$y'], ['$z+1/2', '-$x+1/2', '-$y'], ['-$z+1/2', '-$x', '$y+1/2'], ['-$z', '$x+1/2', '-$y+1/2'], ['$y', '$z', '$x'], ['-$y', '$z+1/2', '-$x+1/2'], ['$y+1/2', '-$z+1/2', '-$x'], ['-$y+1/2', '-$z', '$x+1/2'], ['$y+3/4', '$x+1/4', '-$z+1/4'], ['-$y+3/4', '-$x+3/4', '-$z+3/4'], ['$y+1/4', '-$x+1/4', '$z+3/4'], ['-$y+1/4', '$x+3/4', '$z+1/4'], ['$x+3/4', '$z+1/4', '-$y+1/4'], ['-$x+1/4', '$z+3/4', '$y+1/4'], ['-$x+3/4', '-$z+3/4', '-$y+3/4'], ['$x+1/4', '-$z+1/4', '$y+3/4'], ['$z+3/4', '$y+1/4', '-$x+1/4'], ['$z+1/4', '-$y+1/4', '$x+3/4'], ['-$z+1/4', '$y+3/4', '$x+1/4'], ['-$z+3/4', '-$y+3/4', '-$x+3/4'], ['-$x', '-$y', '-$z'], ['$x+1/2', '$y', '-$z+1/2'], ['$x', '-$y+1/2', '$z+1/2'], ['-$x+1/2', '$y+1/2', '$z'], ['-$z', '-$x', '-$y'], ['-$z+1/2', '$x+1/2', '$y'], ['$z+1/2', '$x', '-$y+1/2'], ['$z', '-$x+1/2', '$y+1/2'], ['-$y', '-$z', '-$x'], ['$y', '-$z+1/2', '$x+1/2'], ['-$y+1/2', '$z+1/2', '$x'], ['$y+1/2', '$z', '-$x+1/2'], ['-$y+1/4', '-$x+3/4', '$z+3/4'], ['$y+1/4', '$x+1/4', '$z+1/4'], ['-$y+3/4', '$x+3/4', '-$z+1/4'], ['$y+3/4', '-$x+1/4', '-$z+3/4'], ['-$x+1/4', '-$z+3/4', '$y+3/4'], ['$x+3/4', '-$z+1/4', '-$y+3/4'], ['$x+1/4', '$z+1/4', '$y+1/4'], ['-$x+3/4', '$z+3/4', '-$y+1/4'], ['-$z+1/4', '-$y+3/4', '$x+3/4'], ['-$z+3/4', '$y+3/4', '-$x+1/4'], ['$z+3/4', '-$y+1/4', '-$x+3/4'], ['$z+1/4', '$y+1/4', '$x+1/4']], }, ); my $thisdir = &identify_self; my $outfile = File::Spec -> catfile($thisdir, "space_groups.db"); (-e $outfile) && do { print " Removing old space_groups.db.\n"; unlink($outfile); }; print " Saving space_groups.db to disk.\n"; ##Storable: nstore(\%space_groups, $outfile) or die "can't store hash: $!\n"; ##end Storable: ##MLDBM: ## tie my %save_hash, 'MLDBM', "space_groups.db", O_CREAT|O_RDWR, 0644 or die $!; ## (tied %save_hash) -> DumpMeth('portable'); # Ask for portable binary ## %save_hash = %space_groups; ## untie %save_hash; ##end MLDBM: sub identify_self { my @caller = caller; use File::Basename qw(dirname); return dirname($caller[1]); }; 1; ## Local Variables: ## time-stamp-line-limit: 25 ## End: horae-071~svn536/attic/Xtal/test.pl0000644000175000017500000000121610103452650016164 0ustar segresegre# Before `make install' is performed this script should be runnable with # `make test'. After `make install' it should work as `perl test.pl' ######################### We start with some black magic to print on failure. # Change 1..1 below to 1..last_test_to_print . # (It may become useful if the test is moved to ./t subdirectory.) BEGIN { $| = 1; print "1..1$/"; } END {print "not ok 1$/" unless $loaded;} use Xray::Xtal; $loaded = 1; print "ok 1$/"; ######################### End of black magic. # Insert your test code below (better if it prints "ok 13" # (correspondingly "not ok 13") depending on the success of chunk 13 # of the test code): horae-071~svn536/attic/Xtal/xtalrc.en0000644000175000017500000001151710103452650016476 0ustar segresegre# -*- mode: cperl -*- # Xtal.pm language file generation tool, version 1.1 ###################################################################### ## Xtal.pm language configuration file ## copyright (c) 2000 Bruce Ravel ## ravel@phys.washington.edu ## http://feff.phys.washington.edu/~ravel/ ## ## The latest version of Atoms can always be found at ## http://feff.phys.washington.edu/~ravel/software/atoms/ ## ## ------------------------------------------------------------------- ## All rights reserved. This program is free software; you can ## redistribute it and/or modify it under the same terms as Perl ## itself. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## Artistic License for more details. ## ------------------------------------------------------------------- ###################################################################### ## ## This is a language configuration file for Xtal.pm. This file is ## read after atoms starts running. The contents of this file are ## used is messages generated by Xtal.pm. ## ## To make another language file, copy this file to "xtalrc.??" where ## ?? is a two letter symbol for your language. Translate all of the ## hash values (but NOT the keys) and add an entry to the %languages ## hash in the language file for the new language. And please send ## your translation to Bruce Ravel so he ## can include it with future distributions of Atoms. ## ## Some languages: ## en = English ## fr = French ## sp = Spanish ## and so on... ## ## Here is an example. Pardon my crappy language skills. Note that ## the key doesn't get translated, only the value -- that is very ## important! ## ## English: ## 'not_a_group' => ## 'You have specified an unknown space group symbol.', ## ## Spanish: ## 'not_a_group' => ## 'Ud ha specificado un grupo de simetria inconecido.' ## ## French: ## 'not_a_group' => ## 'Vous avez specifie une groupe de symmetrie inconnu.' #################################################################### ## code: $Xray::Xtal::strings = { 'not_valid' => 'is not a valid space group symbol.', 'trigonal_desc' => 'Trigonal cells have x=y<>z and alpha=beta=90 and gamma=120.', 'not_a_group' => 'You have specified an unknown space group symbol.', 'cubic' => 'cubic', 'hexagonal_desc' => 'Hexagonal cells have x=y<>z and alpha=beta=90 and gamma=120.', 'caution' => 'caution', 'these_sites' => 'These sites:', 'trigonal' => 'trigonal', 'monoclinic_desc' => 'Monoclinic cells have all unequal axes and one non-right angle.', 'occupied' => 'generate one or more common positions and their occupancies sum to more than 1.', 'tainted_sgdb' => 'Atoms detected tainted data among the crystallography data for this space group. This is an emergency! It means that the crystallography database has been corrupted and should be reinstalled.', 'fatal_error' => 'Fatal error(s) in cell parameters.', 'error' => 'ERROR!', 'warning' => 'warning', 'cell_check' => 'The axis lengths and angles specified are not appropriate for the given space group.', 'monoclinic_unknown' => 'Unknown setting for a monoclinic cell.', 'rhonbohedral_desc' => 'Rhombohedral cells have x=y=z and alpha=beta=gamma<>90.', 'tetragonal_desc' => 'Tetragonal cells have x=y<>z and all angles = 90.', 'warn_shift' => 'appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of:', 'triclinic_desc' => 'Triclinic cells have all unequal axes and angles.', 'tetragonal' => 'tetragonal', 'hexagonal' => 'hexagonal', 'site_occ' => 'Site occupancies must be between 0 and 1', 'triclinic' => 'triclinic', 'monoclinic' => 'monoclinic', 'orthorhombic_desc' => 'Orthorhombic cells have unequal axes and all angles = 90.', 'cubic_desc' => 'Cubic cells have equal axes and all angles = 90.', 'positive' => 'must be positive', 'orthorhombic' => 'orthorhombic' }; 1; horae-071~svn536/attic/Ifeffit.pm0000644000175000017500000001303610750170017015657 0ustar segresegrepackage Ifeffit; ## BEGIN { ## push @INC, $ENV{IFEFFIT_DIR} if $ENV{IFEFFIT_DIR}; ## } require Exporter; require DynaLoader; @ISA = qw(Exporter DynaLoader); @EXPORT = qw(ifeffit); @EXPORT_OK = qw(get_scalar put_scalar get_string put_string get_array put_array get_echo); $VERSION = '1.301'; bootstrap Ifeffit $VERSION; my $MAX_ARRAY_PTS = 16384; sub ifeffit ($) { my @com = split(/\n/, $_[0]); my ($c, $ret) ; foreach $c (@com) {$ret = Ifeffit::iff_exec($c); }; return $ret; } sub get_scalar ($) { my $ptr = new_Pdbl(); my $val = undef; if (Ifeffit::iff_get_scalar($_[0],$ptr) == 0) { $val = Pdbl_value($ptr); } delete_Pdbl($ptr); return $val; } sub put_scalar ($$) { return (ifeffit("set $_[0] = $_[1]")) ? undef: $_[1]; } sub get_string ($) { my $str = " "x512; my $len = Ifeffit::iff_get_string($_[0],$str); return ($len) ? substr($str,0,$len) : " "; } sub put_string ($$) { my $inp = $_[0]; $inp = "\$".$inp unless ($inp =~ /^(\$)/o); my $str = $_[1]; $str = "\"" . $str . "\"" unless ($str =~ /^\".*\"$/); return ifeffit("set $inp = $str"); } sub get_array ($) { # note the use of MAX_ARRAY_PTS !!! my ($ptr,$npts,$i); my @arr = (); $ptr = new_Parr($MAX_ARRAY_PTS); $npts = Ifeffit::iff_get_array($_[0],$ptr); if ($npts) { for ($i = 0; $i < $npts; $i++) { $arr[$i] = Parr_getitem($ptr,$i);} } delete_Parr($ptr); return @arr; } sub put_array ($$) { my $npts = $#{$_[1]} + 1; my ($i,$x,$p_n,$ret,$ptr); if ($npts > $MAX_ARRAY_PTS) { $npts = $MAX_ARRAY_PTS;} $ptr = new_Parr($npts); for ($i = 0; $i < $npts; $i++) { Parr_setitem($ptr, $i, ${$_[1]}[$i]); } $p_n = new_Pint(); Pint_assign($p_n, $npts); $ret = Ifeffit::iff_put_array($_[0], $p_n, $ptr); delete_Pint($p_n); delete_Parr($ptr); return $ret; } sub get_echo () { my $str = " "x512; my $len = Ifeffit::iff_get_echo($str); return ($len) ? substr($str,0,$len) : " "; } # INITIALIZATION Code # and get compiled-in parameters for max array size. &ifeffit(" \n"); $MAX_ARRAY_PTS = get_scalar("&maxpts"); # 1; __END__ =head1 NAME Ifeffit - Perl interface to the IFEFFIT XAFS Analysis library. =head1 SYNOPSIS use Ifeffit; use Ifeffit qw(put_scalar put_string put_array); use Ifeffit qw(get_scalar get_string get_array); my ($kmin, $my_file, $file_type ) = (0.01, "Cu.xmu", "xmu"); put_scalar("rbkg", 1.1); put_scalar("kmin", $kmin); put_string("filename", $my_file); ifeffit(" read_data($my_file, prefix= my,"); ifeffit(" type= $file_type)"); ifeffit(" newplot (energy, xmu ) "); my $e0 = get_scalar("e0"); print "e0 = $e0 , rbkg = " ,get_scalar("rbkg"), "\n"; =head1 DESCRIPTION The Ifeffit Perl Module gives access to the ifeffit library for XAFS analysis. The module provides seven perl functions - B, B, B, B, B, B, and B. The B is always provided (ie, exported by the "use Ifeffit;" pragma), but the other commands must be explicitly imported, as shown above. =head2 ifeffit The ifeffit function provides the main interface to the ifeffit engine. The character string argument is interpreted as an ifeffit command. Ifeffit returns 0 if a valid command is sent and fully processed, -1 if a partial command has been sent (so that it will be expecting the rest of the command next), 1 if the "quit" command has been sent, and other non-zero valuses on error. The syntax for and meaning of command lines to ifeffit is described in I of the Ifeffit distribution. The syntax for the perl function is C<$i = ifeffit("plot(my.x, my.y)");> =head2 put_scalar This sets the value of a named scalar in the list of ifeffit data. The set value is returned on successful execution. The syntax is C<$i = put_scalar("kweight", 2.0);>. which is equivalent to C<$i = ifeffit("kweight = 2.0");> But having a choice seems like the perl way. =head2 get_scalar This returns the value of a named ifeffit scalar. The syntax is C<$value = get_scalar("x");> =head2 put_string This sets the value of a named ifeffit string. The value is returned on successful execution. The syntax is C<$i = put_text("home", "the merry old land of oz");>. The same effect could be achieved with the command C<$i = ifeffit("set \$home = 'the merry old land of oz'");>. but B takes care of the icky leading dollar sign, and returns the string instead of a simple exit status. =head2 get_string This returns the value of a named ifeffit string. The syntax is C<$bg = get_string("plot_bg");> =head2 put_array This copies a perl array of numeric values to an ifeffit array. The syntax is C which creates (or overwrites) the ifeffit array I, and fill it with the values of the perl array I<@array>. Note that the B to the array is passed into B, not the whole array itself! =head2 get_array This gets the values of an ifeffit array of numeric values. The syntax is C<@array = get_array("my.array");> which will fill the perl array B<@array> with the ifeffit array I. =head1 REVISION HISTORY =over 4 =item 1.3 Begin distributing with horae package. =item 1.3 (1) Force enclosure of string by double quotes in the put_string function. (Bruce Ravel 18 Feb. 2003) =back =head1 AUTHOR Matthew Newville -- newville@cars.uchicago.edu =head1 SEE ALSO ifeffit, Ifeffit Reference Manual, perl(1) PGPERL, PDL, GNU ReadLine Library =cut horae-071~svn536/attic/Makefile.PL0000644000175000017500000007004010750174335015724 0ustar segresegre## -*- cperl -*- BEGIN { print "\n === The Ifeffit wrapper, Athena, Artemis, and Hephaestus ===\n\n"; ## make sure the pgplot environment is sane... these defaults ## assume that pgplot was installed by Matt's PGPLOT_install $ENV{PGPLOT_DIR} ||= '/usr/local/share/pgplot'; $ENV{PGPLOT_DEV} ||= '/XSERVE'; } ## load some necessary modules ... use ExtUtils::MakeMaker; use Config; use File::Copy; use File::Spec; use Getopt::Long; ## process the command line switches .... my ($nocpan, $debian, $platform) = (0, 0, q{}); ## is this windows? is this Mac? my $prefix = q{}; &GetOptions('nocpan' => \$nocpan, # flag for building CPAN modules in the bundle 'platform=s' => \$platform, # flag for specifying platform 'prefix=s' => \$prefix, # specify an installation prefix 'help' => \&help, 'h' => \&help, 'debian' => \$debian, # save Carlo some grief ); $platform = lc($platform); ($platform = 'debian') if $debian; if (not $platform) { SWITCH: { ($platform = 'windows'), last SWITCH if (($^O eq 'MSWin32') or ($^O eq 'cygwin')); ($platform = 'darwin'), last SWITCH if (lc($^O) eq 'darwin'); $platform = 'unix'; }; }; ## Set some environment variables to influence how makefiles further ## down in the hierarchy will behave $ENV{INSTALLING_WITH} = 'horae'; $ENV{SKIP_ALL_CPAN_MODULES} = $nocpan; print "You are suppressing the installation of the CPAN bundle.\n" if $ENV{SKIP_ALL_CPAN_MODULES}; ## this is a leftover from the days when this package was part of the ## ifeffit distro $blib = "blib"; ## refuse to run if the --prefix flag is set AND this is Windows or OSX if ($prefix and ($platform =~ /(?:darwin|windows)/)) { print <<"EOH" Yikes! Use of the --prefix flag is only allowed on unix machines. If you wish to install this software to a non-standard location on Windows or Mac OSX, you are on your own. You will need to understand how modules are used by perl *and* you will need to modify the Makefile.PL file. EOH ; exit; }; ###==================================================== ### ### step 0 ### ## clean up any stray pm_to_blib files so that everything gets ## properly rebuilt #my @pm_to_blib = `find ./ -name pm_to_blib`; foreach my $subdir (qw(atp Xtal scripts Chemistry language Absorption)) { my $pm_to_blib = File::Spec->catfile($subdir, "pm_to_blib"); unlink($pm_to_blib) if (-e $pm_to_blib); }; ## need to inport ExtUtils::F77 stuff except on a Windows box which ## lacks compilers (such as my own) #unless ($^O eq 'MSWin32') { eval "require ExtUtils::F77; ExtUtils::F77->import" }; ## ready to start the build process .... ############################################################################## ###==================================================== ### ### step 1 ### ## write a comment to the screen to assure the user that this script ## understands what kind of computer it is running on if ($platform eq 'windows') { print "This is Windows.\n"; } elsif ($platform eq 'darwin') { print "This is Mac OSX.\n"; } else { print "This is $^O.\n"; }; ###==================================================== ### ### step 2 ### ## check that some minimum standards are met: (1) at least perl 5.004, ## (2) Tk is installed and is at least 800.022 print "Checking dependencies ...\n"; my $stop = 0; if ($] < 5) { warn " Your version of perl ($]) is way too ancient! Athena and Artemis\n". " require Perl5. You can get perl from http://www.perl.com\n"; ++$stop; } elsif ($] < 5.005) { warn " Perl version $] is quite old. You may consider updating.\n". " The latest version of Perl can be found at http://www.perl.com\n"; }; $there = eval 'require Tk;'; if (not $there) { warn " Tk is not installed. Download the latest from\n". " http://search.cpan.org/search?module=Tk\n"; ++$stop; } elsif ($Tk::VERSION < 800.022) { warn " Athena and Artemis require Tk version 800.022 or later. Download\n". " the latest from http://search.cpan.org/search?module=Tk\n"; ++$stop; }; die "Failed dependencies. Not installing athena and artemis.\n" if $stop; print "Dependencies ok. Cool!\n"; $|=1; ###==================================================== ### ### step 3 ### ## run two small perl scripts that build configuration files in ## various formats from the master config files. these config files ## govern the behavior of the preferences in Athena and Artemis do 'mkathenarc'; do 'mkartemisrc'; ###==================================================== ### ### step 4 ### ## assemble programs from their parts. these are simple concatinations my $mode = 0755; ## ----- build ATHENA (-e "athena") and unlink "athena"; open TO, ">athena" or die 'could not open athena for writing\n'; foreach my $p (qw(top head main_window draw_properties set_properties file group_ops align pixel calibrate deglitch truncate sa_fluo mee diff lograt peakfit lcf rebin smooth convolve demo macro palettes plot plotstyles project report rc setup mru prefs registry keys teach_ft misc)) { open FROM, "athena_parts/$p.pl" or die "could not open athena_parts/$p.pl for reading\n"; foreach my $l () { print TO $l }; close FROM }; close TO; print "Assembled athena from its parts (athena_parts/).\n"; chmod $mode, 'athena'; ## ----- build ARTEMIS (-e "artemis") and unlink "artemis"; open TO, ">artemis" or die 'could not open artemis for writing\n'; foreach my $p (qw(top head main_window gds2 feff atoms2 path file athena firstshell data palettes fit plot zip project record macro mru prefs log logview feffit rc misc)) { open FROM, "artemis_parts/$p.pl" or die "could not open artemis_parts/$p.pl for reading\n"; foreach my $line () { print TO $line }; close FROM }; close TO; print "Assembled artemis from its parts (artemis_parts/).\n"; chmod $mode, 'artemis'; ## ----- build HEPHAESTUS (-e "hephaestus") and unlink "hephaestus"; open TO, ">hephaestus" or die 'could not open hephaestus.pl for writing\n'; foreach my $p (qw(head absorption formula data f1f2 ion transition find line misc)) { open FROM, "hephaestus_parts/$p.pl" or die "could not open parts/$p.pl for reading\n"; foreach my $line () { print TO $line }; close FROM }; close TO; print "Assembled hephaestus from its parts (hephaestus_parts/).\n"; chmod $mode, 'hephaestus'; ###==================================================== ### ### step 5 ### ### use the fixin script to fix the #! lines in each of the programs if ($platform ne 'windows') { print "Fixing execution path in the Athena, Artemis, and Hephaestus executables...\n"; @ARGV = qw(athena artemis hephaestus ifeffit_shell.pl rdaj lsprj atoms); do 'fixin'; }; ###==================================================== ### ### step 6 ### ### a few more small chores ## certain situations require information about compilation and ## installation to be fed to WriteMakefile. that info will be put ## into this array, but this array needs to be scoped outside of the ## block beginning "unless ($platform eq 'debian') ... " my @compile = (); ## For Debian, the ifeffit wrapper is a separate package and is a ## dependency so we need not do any of the compilation here. if (($platform eq 'debian') and (-e "ifeffit_wrap.c")) { unlink "ifeffit_wrap.c"; }; if (($Tk::VERSION < 804) and ($platform ne 'debian')) { copy "Tk/FBox.pm.save", "Tk/FBox.pm"; }; ## For OSX we want to rely upon the installer package to provide a compiled ## ifeffit_wrap, thus we skip the compilation by unlinking the source if (($platform eq 'darwin') and (-e "ifeffit_wrap.c")) { unlink "ifeffit_wrap.c"; }; ###==================================================== ### ### step 7 ### ### figure out how to compile the ifeffit wrapper and set various ### variables that influence the building of the makefiles unless ($platform =~ /(?:debian)/) { ## this is done so that MakeMaker does not try to generate Makefile ## lines to compile the wrapper on a Windows box which lacks compilers ## (such as my own). if ($platform eq 'windows') { copy "MANIFEST", "MANIFEST.unix"; copy "MANIFEST.windows", "MANIFEST"; copy "Ifeffit.pm", "Ifeffit.pm.4unix"; copy "Ifeffit.pm.4windows", "Ifeffit.pm"; } elsif ($platform ne 'darwin') { copy "ifeffit_wrap.c.source", "ifeffit_wrap.c"; }; ## figure out where ifeffit thinks pgplot is installed my ($compile_flags, $pgplot_location, $iffdir); unless ($platform eq 'windows') { if ($platform eq 'darwin') { $pgplot_location = q{}; } else { ($compile_flags, $pgplot_location, $iffdir) = ("", "", `ifeffit -i`); $iffdir =~ s/\s*$//; print STDOUT "Ifeffit's installations directory is $iffdir\n\t(found by capturing \`ifeffit -i\`)\n"; open C, "$iffdir/config/Config.mak" or die "Could not open $iffdir/config/Config.mak file for reading\n"; while () { next if (/^\s*\#/); chomp; ($compile_flags .= (split(/=/, $_))[1]) if (/^LIB/); $compile_flags .= " "; ($pgplot_location .= (split(" ", $_))[2]) if (/^LIB_PLT/); }; print STDOUT "Compilation flags (from $iffdir/config/Config.mak):\n\t$compile_flags\n"; }; $pgplot_location =~ s/-L//; if ($pgplot_location) { print STDOUT "PGPLOT directory: $pgplot_location\n"; print STDOUT "Fixing fallback for environment variable PGPLOT_DIR in the programs\n"; foreach my $name (qw(athena artemis hephaestus)) { open OLD, "< $name.pl"; open NEW, "> $name.fixed"; while () { s!/usr/local/share/pgplot!$pgplot_location!; print NEW $_; }; close OLD; close NEW; rename "$name.fixed", "$name.pl"; chmod 0755, "$name.pl"; }; }; }; ## Unix, Windows and OSX+fink have different compilation needs. this ## array attempts to handle them all if ($platform eq 'windows') { # Matt will compile the wrapper for windows @compile = (); } elsif ($platform eq 'darwin') { ## 30-Apr-04 Matt changed to use /Applications/Ifeffit and PGPLOT with ## X11,Aquaterm,and Png devices. ## Using this requires Fink's g77 / libg2c. @compile = ('NAME' => 'Ifeffit', 'SKIP' => ['test_dynamic'], 'OBJECT' => 'ifeffit_wrap.o', 'INSTALLBIN' => '/Applications/Ifeffit/bin', 'INSTALLSITEBIN' => '/Applications/Ifeffit/bin', 'INSTALLSCRIPT' => '/Applications/Ifeffit/bin', 'INC' => '-I/Applications/Ifeffit/share/ifeffit/config', 'LDDLFLAGS' => join(" ", $Config{lddlflags}, '-framework Foundation', '-framework AppKit'), 'LIBS' => join(" ", $Config{ldflags}, qw(-L/Applications/Ifeffit/lib -lifeffit -lpgplot_iff -lpng_iff -lz_iff -laquaterm -L/sw/lib -lg2c -L/usr/lib -lgcc -L/usr/X11R6/lib -lX11 -lSystem)), ); } else { # this should work for all Unixes (other than darwin) if ($prefix) { print STDOUT "Installing to prefix=$prefix\n"; @compile = ('OBJECT' => 'ifeffit_wrap.o', 'LIBS' => [$compile_flags], 'PREFIX' => $prefix, #'INSTALLPRIVLIB' => File::Spec->catfile($prefix, "lib"), #'INSTALLSCRIPT' => File::Spec->catfile($prefix, "bin"), #'INSTALLBIN' => File::Spec->catfile($prefix, "bin"), #'INSTALLMAN1DIR' => File::Spec->catfile($prefix, "man", "man1"), #'INSTALLMAN3DIR' => File::Spec->catfile($prefix, "man", "man3"), #'INSTALLARCHLIB' => File::Spec->catfile($prefix, "lib"), ); } else { @compile = ('OBJECT' => 'ifeffit_wrap.o', 'LIBS' => [$compile_flags], 'INSTALLBIN' => '/usr/local/bin', 'INSTALLSCRIPT' => '/usr/local/bin', ); }; }; }; ## end of "unless ($platform =~ /(?:darwin|debian)/)" ###==================================================== ### ### step 8 ### ### set up the screen message presented after the "make install" stage sub MY::postamble { return "" if ($platform eq 'windows'); q( install :: @echo ' ' @echo '*****************************************************************************' @echo 'Installation is finished.' @echo 'The following programs have been installed:' @echo ' athena: XAS data processing and manipulation' @echo ' artemis: EXAFS data analysis and error analysis' @echo ' hephaestus: Souped-up periodic table for absorption spectroscopists' @echo ' atoms: CLI tool for making feff.inp files' @echo ' ' @echo ' -- This software is copyright (c) 2001-2006, Bruce Ravel --' @echo ' -- Ifeffit is copyright (c) 1992-2006, Matthew Newville --' @echo 'Ifeffit, Athena, and Artemis may be freely redistributed according to' @echo 'the terms of their licenses.' @echo ' ' @echo 'Join the Ifeffit Mailing List at' @echo ' http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit/' @echo ' ' @echo 'Send bug reports and suggestions to bravel@anl.gov. See ' @echo ' http://cars9.uchicago.edu/~ravel/software/bugs.html' @echo '*****************************************************************************' ) }; ###==================================================== ### ### step 9 ### ### WriteMakefile actually generates the main makefiles if ($^O eq 'linux') { print STDOUT " * Linux users may see one warning about \"No library found for -lg2c\".\n" . " * This can be safely ignored if it only appears once.\n"; }; WriteMakefile( 'DISTNAME' => 'horae', 'NAME' => 'Ifeffit', 'VERSION_FROM' => 'Ifeffit/Tools.pm', # finds $VERSION @compile, 'dist' => { COMPRESS => 'gzip -fv', SUFFIX => 'gz' }, EXE_FILES => [qw(athena artemis hephaestus atoms rdaj lsprj)], PREREQ_PM => {Tk => 804.027, Archive::Zip => 0, Chemistry::Elements => 0, Compress::Zlib => 0, Config::IniFiles => 0, Math::Combinatorics => 0, Math::Derivative => 0, Math::Round => 0, Math::Spline => 0, Parse::RecDescent => 0, Pod::Escapes => 0, Pod::Simple => 0, STAR::Parser => 0, # am I CPANable? Spreadsheet::WriteExcel => 0, Statistics::Descriptive => 0, Text::Glob => 0, Tie::IxHash => 0, Tie::Watch => 0, Time::Stopwatch => 0, Tk::FileDialog => 0, Tk::GBARR => 0, Tk::HistEntry => 0, Tk::Pod => 0, Tk::Splashscreen => 0, WWWBrowser => 0, ##XML::Simple => 0, # horae_update perlindex => 0, Chemistry::Formula => 0, Xray::Absorption => 0, }, 'PM' => { ## programs, modules, init files, and data # 'athena.pl' => "$blib/bin/athena", # 'artemis.pl' => "$blib/bin/artemis", # 'hephaestus.pl' => "$blib/bin/hephaestus", # 'atoms.pl' => "$blib/bin/atoms", # 'rdaj.pl' => "$blib/bin/rdaj", (($platform eq 'debian') ? () : ('ifeffit_shell.pl' => "$blib/bin/ifeffit_shell.pl", 'Ifeffit.pm' => "$blib/lib/Ifeffit.pm",)), 'Ifeffit/Tools.pm' => "$blib/lib/Ifeffit/Tools.pm", 'Ifeffit/FindFile.pm' => "$blib/lib/Ifeffit/FindFile.pm", 'Ifeffit/Files.pm' => "$blib/lib/Ifeffit/Files.pm", 'Ifeffit/Group.pm' => "$blib/lib/Ifeffit/Group.pm", 'Ifeffit/Path.pm' => "$blib/lib/Ifeffit/Path.pm", 'Ifeffit/ParseFeff.pm' => "$blib/lib/Ifeffit/ParseFeff.pm", 'Ifeffit/Parameter.pm' => "$blib/lib/Ifeffit/Parameter.pm", 'Ifeffit/Elements.pm' => "$blib/lib/Ifeffit/Elements.pm", 'Ifeffit/ArtemisLog.pm' => "$blib/lib/Ifeffit/ArtemisLog.pm", 'Ifeffit/Plugins/Filetype/Athena/BESSRC.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/BESSRC.pm", 'Ifeffit/Plugins/Filetype/Athena/CMC.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/CMC.pm", 'Ifeffit/Plugins/Filetype/Athena/Encoder.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/Encoder.pm", 'Ifeffit/Plugins/Filetype/Athena/Lambda.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/Lambda.pm", 'Ifeffit/Plugins/Filetype/Athena/SSRL.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/SSRL.pm", 'Ifeffit/Plugins/Filetype/Athena/X10C.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/X10C.pm", 'Ifeffit/Plugins/Filetype/Athena/X15B.pm' => "$blib/lib/Ifeffit/Plugins/Filetype/Athena/X15B.pm", 'Ifeffit/lib/athena/athena.config' => "$blib/lib/Ifeffit/lib/athena/athena.config", 'Ifeffit/lib/athena/athenarc' => "$blib/lib/Ifeffit/lib/athena/athenarc", 'Ifeffit/lib/athena/athena.hints' => "$blib/lib/Ifeffit/lib/athena/athena.hints", 'Ifeffit/lib/athena/athena.mee' => "$blib/lib/Ifeffit/lib/athena/athena.mee", 'Ifeffit/lib/athena/athena-logo.gif' => "$blib/lib/Ifeffit/lib/athena/athena-logo.gif", 'Ifeffit/lib/athena/athena_icon.xbm' => "$blib/lib/Ifeffit/lib/athena/athena_icon.xbm", 'Ifeffit/lib/athena/athena_icon.gif' => "$blib/lib/Ifeffit/lib/athena/athena_icon.gif", 'Ifeffit/lib/athena/athena_icon.png' => "$blib/lib/Ifeffit/lib/athena/athena_icon.png", 'Ifeffit/lib/athena/athena_icon.xpm' => "$blib/lib/Ifeffit/lib/athena/athena_icon.xpm", 'Ifeffit/lib/athena/athena_icon.ico' => "$blib/lib/Ifeffit/lib/athena/athena_icon.ico", 'Ifeffit/lib/artemis/artemis.config' => "$blib/lib/Ifeffit/lib/artemis/artemis.config", 'Ifeffit/lib/artemis/artemisrc' => "$blib/lib/Ifeffit/lib/artemis/artemisrc", 'Ifeffit/lib/artemis/artemis.hints' => "$blib/lib/Ifeffit/lib/artemis/artemis.hints", 'Ifeffit/lib/artemis/artemis-logo.gif' => "$blib/lib/Ifeffit/lib/artemis/artemis-logo.gif", 'Ifeffit/lib/artemis/artemis_icon.xbm' => "$blib/lib/Ifeffit/lib/artemis/artemis_icon.xbm", 'Ifeffit/lib/artemis/artemis_icon.gif' => "$blib/lib/Ifeffit/lib/artemis/artemis_icon.gif", 'Ifeffit/lib/artemis/Artemis.png' => "$blib/lib/Ifeffit/lib/artemis/artemis_icon.png", 'Ifeffit/lib/artemis/artemis_icon.xpm' => "$blib/lib/Ifeffit/lib/artemis/artemis_icon.xpm", 'Ifeffit/lib/artemis/artemis_icon.ico' => "$blib/lib/Ifeffit/lib/artemis/artemis_icon.ico", 'Ifeffit/lib/artemis/artemis_project.readme' => "$blib/lib/Ifeffit/lib/artemis/artemis_project.readme", 'Ifeffit/lib/hephaestus/absorption.gif' => "$blib/lib/Ifeffit/lib/hephaestus/absorption.gif", 'Ifeffit/lib/hephaestus/data.gif' => "$blib/lib/Ifeffit/lib/hephaestus/data.gif", 'Ifeffit/lib/hephaestus/f1f2.gif' => "$blib/lib/Ifeffit/lib/hephaestus/f1f2.gif", 'Ifeffit/lib/hephaestus/find.gif' => "$blib/lib/Ifeffit/lib/hephaestus/find.gif", 'Ifeffit/lib/hephaestus/line.gif' => "$blib/lib/Ifeffit/lib/hephaestus/line.gif", 'Ifeffit/lib/hephaestus/formulas.gif' => "$blib/lib/Ifeffit/lib/hephaestus/formulas.gif", 'Ifeffit/lib/hephaestus/ion.gif' => "$blib/lib/Ifeffit/lib/hephaestus/ion.gif", 'Ifeffit/lib/hephaestus/trans.gif' => "$blib/lib/Ifeffit/lib/hephaestus/trans.gif", 'Ifeffit/lib/hephaestus/help.gif' => "$blib/lib/Ifeffit/lib/hephaestus/help.gif", 'Ifeffit/lib/hephaestus/transition.gif' => "$blib/lib/Ifeffit/lib/hephaestus/transition.gif", 'Ifeffit/lib/hephaestus/vulcan.gif' => "$blib/lib/Ifeffit/lib/hephaestus/vulcan.gif", 'Ifeffit/lib/hephaestus/vulcan.ico' => "$blib/lib/Ifeffit/lib/hephaestus/vulcan.ico", 'Ifeffit/lib/hephaestus/vulcan.png' => "$blib/lib/Ifeffit/lib/hephaestus/vulcan.png", 'Ifeffit/lib/hephaestus/vulcan.xpm' => "$blib/lib/Ifeffit/lib/hephaestus/vulcan.xpm", 'Ifeffit/lib/hephaestus/kalziumrc' => "$blib/lib/Ifeffit/lib/hephaestus/kalziumrc", 'Ifeffit/lib/hephaestus/hephaestus_icon.xbm' => "$blib/lib/Ifeffit/lib/hephaestus/hephaestus_icon.xbm", 'Ifeffit/lib/hephaestus/hephaestus.ini' => "$blib/lib/Ifeffit/lib/hephaestus/hephaestus.ini", 'Xray/Atoms.pm' => "$blib/lib/Xray/Atoms.pm", 'Xray/ATP.pm' => "$blib/lib/Xray/ATP.pm", 'Xray/Fluo.pm' => "$blib/lib/Xray/Fluo.pm", 'Ifeffit/lib/artemis.doc/artemis.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis.pod", 'Ifeffit/lib/artemis.doc/artemis_afs.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_afs.pod", 'Ifeffit/lib/artemis.doc/artemis_athena.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_athena.pod", 'Ifeffit/lib/artemis.doc/artemis_atoms.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_atoms.pod", 'Ifeffit/lib/artemis.doc/artemis_editme.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_editme.pod", 'Ifeffit/lib/artemis.doc/artemis_feffinp.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_feffinp.pod", 'Ifeffit/lib/artemis.doc/artemis_fitinfo.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_fitinfo.pod", 'Ifeffit/lib/artemis.doc/artemis_gds.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_gds.pod", 'Ifeffit/lib/artemis.doc/artemis_intrp.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_intrp.pod", 'Ifeffit/lib/artemis.doc/artemis_logview.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_logview.pod", 'Ifeffit/lib/artemis.doc/artemis_opparams.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_opparams.pod", 'Ifeffit/lib/artemis.doc/artemis_path.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_path.pod", 'Ifeffit/lib/artemis.doc/artemis_plot.pod' =>"$blib/lib/Ifeffit/lib/artemis.doc/artemis_plot.pod", ## demo projects 'examples/athena/demos/align_merge.prj' => "$blib/lib/Ifeffit/lib/demos/align_merge.prj", 'examples/athena/demos/calibrate.prj' => "$blib/lib/Ifeffit/lib/demos/calibrate.prj", 'examples/athena/demos/clamp.prj' => "$blib/lib/Ifeffit/lib/demos/clamp.prj", 'examples/athena/demos/clnorm.prj' => "$blib/lib/Ifeffit/lib/demos/clnorm.prj", 'examples/athena/demos/diff.prj' => "$blib/lib/Ifeffit/lib/demos/diff.prj", 'examples/athena/demos/dispersive.prj' => "$blib/lib/Ifeffit/lib/demos/dispersive.prj", 'examples/athena/demos/deglitch.prj' => "$blib/lib/Ifeffit/lib/demos/deglitch.prj", 'examples/athena/demos/linearcombo.prj' => "$blib/lib/Ifeffit/lib/demos/linearcombo.prj", 'examples/athena/demos/peakfit.prj' => "$blib/lib/Ifeffit/lib/demos/peakfit.prj", 'examples/athena/demos/rbkg.prj' => "$blib/lib/Ifeffit/lib/demos/rbkg.prj", 'examples/athena/demos/selfabs.prj' => "$blib/lib/Ifeffit/lib/demos/selfabs.prj", 'examples/athena/demos/reports.prj' => "$blib/lib/Ifeffit/lib/demos/reports.prj", 'examples/athena/demos/smoothing.prj' => "$blib/lib/Ifeffit/lib/demos/smoothing.prj", 'examples/athena/demos/stacked_plot.prj' => "$blib/lib/Ifeffit/lib/demos/stacked_plot.prj", 'examples/athena/demos/truncate.prj' => "$blib/lib/Ifeffit/lib/demos/truncate.prj", ## non-standard Tk goodies 'Tk/PathparamEntry.pm' => "$blib/lib/Tk/PathparamEntry.pm", 'Tk/KeyEntry.pm' => "$blib/lib/Tk/KeyEntry.pm", 'Tk/RetEntry.pm' => "$blib/lib/Tk/RetEntry.pm", 'Tk/SGB.pm' => "$blib/lib/Xray/Tk/SGB.pm", 'Tk/TextUndoQuiet.pm' => "$blib/lib/Tk/TextUndoQuiet.pm", ## deal with different versions of perl/Tk #((($Tk::VERSION > 804) or ($platform eq 'debian')) ? # () : ('Tk/FBox.pm' => "$blib/lib/Tk/FBox.pm",)), }, ); ###==================================================== ### ### step 10 ### ### if an installation prefix was specified at the command line, write ### out files for use in bash and tcsh login scripts directing those ### shells where to find all this stuff if ($prefix) { ## munge the names of the libsdirs to reflect the new prefix (my $sitearch = $Config{installsitearch}) =~ s(^$Config{prefix})($prefix); (my $archlib = $Config{installarchlib}) =~ s(^$Config{prefix})($prefix); prefix_touch_bash($sitearch, $archlib); prefix_touch_tcsh($sitearch, $archlib); print STDOUT "Wrote files horae.bash and horae.tcsh\n"; }; ###==================================================== ### ### step 11 ### ### closing message written to the screen my $make = ($^O eq 'MSWin32') ? 'nmake' :'make'; print STDOUT $/, "+", "--*--" x 14, "+"; print STDOUT "\n| Yay! Now type \"$make\" then \"$make install\" to finish the installation |\n". "| of the Ifeffit wrapper, Athena, Artemis, and Hephaestus. |\n"; print STDOUT "+", "--*--" x 14, "+", $/, $/; ###==================================================== ### ### extra stuff ### ### two subroutines used in step 10 sub prefix_touch_bash { my ($sitearch, $archlib) = @_; open B, ">horae.bash" or die "could not touch horae.bash file\n"; print B "#!/bin/sh #### Add the contents of this file to the users \$HOME/.profile or to #### the system level profile (/etc/profile, /etc/bashrc, or perhaps #### /etc/profile.local) #### one good way of doing this is to put the following line in the #### profile. using a line like this makes it easier to maintain your #### login scripts should the contents of this file change in a #### future horae release: #### test -s /opt/horae/etc/horae.bash \&\& . /opt/horae/etc/horae.bash # set the path to include the location of the horae binaries export PATH=\$PATH:\"$prefix/bin/\" # you might also need to put the location of the ifeffit binary in the PATH # set manual path and the perl library path export MANPATH=\$MANPATH:\"$prefix/man/\" export PERL5LIB=\$PERL5LIB:\"$sitearch\" export PERL5LIB=\$PERL5LIB:\"$archlib\" # uncomment the next two lines and modify them to point to the # location of pgplot on your system #export LD_LIBRARY_PATH=\$LD_LIBRARY_PATH:\"/usr/local/pgplot/\" #export PGPLOT_DIR=\"/usr/local/pgplot\" export PGPLOT_DEV=\"/xwin\" "; close B; }; sub prefix_touch_tcsh { my ($sitearch, $archlib) = @_; open B, ">horae.tcsh" or die "could not touch horae.tcsh file\n"; print B "#!/bin/tcsh #### Add the contents of this file to the users \$HOME/.cshrc or to #### the system level profile (/etc/csh.cshrc, /etc/csh.login, or #### perhaps /etc/csh.login.local) #### one good way of doing this is to put the following 3 lines in the #### login script. using lines like this makes it easier to maintain #### your login scripts should the contents of this file change in a #### future horae release: #### if ( -r /opt/horae/etc/horae.tcsh ) then #### source /opt/horae/etc/horae.tcsh #### endif # set the path to include the location of the horae binaries setenv PATH \$PATH\":\"$prefix/bin/ # you might also need to put the location of the ifeffit binary in the PATH # set manual path and the perl library path setenv MANPATH \$MANPATH\":\"$prefix/man/ setenv PERL5LIB \$PERL5LIB\":\"$sitearch setenv PERL5LIB \$PERL5LIB\":\"$archlib # uncomment the next two lines and modify them to point to the # location of pgplot on your system #setenv LD_LIBRARY_PATH \$LD_LIBRARY_PATH\":\"/usr/local/pgplot/ #setenv PGPLOT_DIR /usr/local/pgplot setenv PGPLOT_DEV /xwin "; close B; }; ### help message for --help command line argument sub help { print << 'EOH' This is the build script for the Horae package, which consists of Athena, Artemis, Hephaestus, and the command line version of Atoms. Typically, you can run this script without arguments, however in some situations arguments can be useful. flag type purpose ----------------------------------------------------------- nocpan boolean do not build CPAN bundle platform string specify the target platform prefix string specify the installation prefix help, h boolean write this message and exit The prefix is usually figured out automatically. --prefix=debian is useful for specifying that the build is happening on a debian system or in the context of building a debian package. --prefix=windows or --prefix=darwin may be necessary if the script does not recognize that you are on one of those platforms for some reason. EOH ; exit; }; horae-071~svn536/lib/0000755000175000017500000000000011577676444013433 5ustar segresegrehorae-071~svn536/lib/Xray/0000755000175000017500000000000011577676444014356 5ustar segresegrehorae-071~svn536/lib/Xray/atp/0000755000175000017500000000000011577676444015142 5ustar segresegrehorae-071~svn536/lib/Xray/atp/feff6.atp0000644000175000017500000000316710357773501016636 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a feff6 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * ----------------------------------------------------------------- * The following crystallographic data were used: * * space = * a = b = c = * alpha = beta = gamma = * core = edge = * atoms * ! elem x y z tag occ * * ----------------------------------------------------------------- HOLE 1.0 * edge ( eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX *CRITERIA curved plane *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element ipots are species, tags, and sites ATOMS * this list contains atoms * x y z ipot tag distance for low symmetry groups itag is more annoying than tag END horae-071~svn536/lib/Xray/atp/molecule8.atp0000644000175000017500000000463210356312626017531 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) 1998-2006 Bruce Ravel This is the atoms template file for a feff8 input file for a molecule Homepage: http://cars9.uchicago.edu/~ravel/software/ * edge energy = eV EDGE S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 1 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 1 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH and uncomment *** the EXAFS card RPATH 0.1 *EXAFS POTENTIALS * ipot Z element l_scmt l_fms stoichiometry only ':ipots species' is reliable for a molecule ATOMS * this list contains atoms * x y z ipot tag distance don't use itag for a molecule!!! END horae-071~svn536/lib/Xray/atp/feff7.atp0000644000175000017500000000313610356312626016627 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a feff6 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * ----------------------------------------------------------------- * The following crystallographic data was used: * * space = * a = b = c = * alpha = beta = gamma = * core = edge = * atoms * ! elem x y z tag occ * * ----------------------------------------------------------------- HOLE 1.0 * edge ( eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 3 RMAX *CRITERIA curved plane *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element ipots are species, tags, and sites ATOMS * this list contains atoms * x y z ipot tag distance for low symmetry groups itag is more annoying than tag END horae-071~svn536/lib/Xray/atp/gnxas_cry.atp0000644000175000017500000000236110356312626017626 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a GNXAS CRYMOL input file of the CRY style Homepage: http://cars9.uchicago.edu/~ravel/software/ CRY The identifier is the first word of the first title line -- lame, but I am not sure what else to do '' 1 0.0 1.09 NNY 1 '*' '*' # maximum distance around each absorber _ , # unique absorbers 0.05 # tolerance for phase shift calculation # edge 1 # norman criterion for MT radii ,0.0 # edge energy, Fermi energy (Rydbergs) 3,-0.15,57,0.05 # exponential energy step, initial energy 5,-1 # HL potentials, calculate gamma_ch 'S',1,40.,20.,'S',' ','S' # graphics options horae-071~svn536/lib/Xray/atp/feff8.atp0000644000175000017500000000474310356312626016635 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) 1998-2006 Bruce Ravel This is the atoms template file for a feff8 input file Homepage: http://cars9.uchicago.edu/~ravel/software/ * edge energy = eV EDGE S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RMAX and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 the stoichiometry counts the number of each potential in the unit cell, but does NOT divide out the greatest common denominator POTENTIALS * ipot Z element l_scmt l_fms stoichiometry styles are species, tags, and sites ATOMS * this list contains atoms * x y z ipot tag distance END horae-071~svn536/lib/Xray/atp/powder.atp0000644000175000017500000000213710356312626017132 0ustar segresegre This file is part of the Atoms distribution. Atoms is copyright (c) Bruce Ravel 1998-2006. This is the atoms template file for a Powder output file Homepage: http://cars9.uchicago.edu/~ravel/software/ # # Calculated for photon energy eV # wavelength angstroms # # Crystal Data: # space = # in setting # a = b = c = # alpha = beta = gamma = # atoms # ! elem x y z tag occupancy B # # # --------------------------------------------------------------------- # 2theta h k l intensity valid columns are