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package Demeter::UI::Atoms::Feff;
use Demeter::StrTypes qw( Element Feff6Card Feff9Card );
use Demeter::UI::Wx::SpecialCharacters qw($ARING);
use Cwd;
use Chemistry::Elements qw(get_Z);
use File::Spec;
use Wx qw( :everything );
use base 'Wx::Panel';
#use Wx::Perl::ProcessStream qw( :everything );
use Wx::Event qw(EVT_CHOICE EVT_KEY_DOWN EVT_MENU EVT_TOOL_ENTER EVT_TOOL_RCLICKED
EVT_ENTER_WINDOW EVT_LEAVE_WINDOW EVT_RIGHT_DOWN EVT_RADIOBUTTON);
use Demeter::UI::Wx::MRU;
use Demeter::UI::Wx::ConfigurationDialog;
use Demeter::UI::Wx::VerbDialog;
my %hints = (
open => "Import an existing feff.inp file -- Hint: Right click for recent files",
save => "Save this feff.inp file",
exec => "Run Feff on this cluster",
boiler => "Insert boilerplate for a feff.inp file",
clear => "Clear all data",
doc => "Show the Feff input document page in a browser",
name => "The name given to this Feff calculation",
margin => "The width in path length of the bin used for fuzzy degeneracy",
betafuzz => "The width in angle of the bin used for fuzzy degeneracy of MS paths",
nlegs4 => "Consider up to 4-legged paths in the Feff calculation",
nlegs6 => "Consider up to 6-legged paths in the Feff calculation (much slower!)",
);
sub new {
my ($class, $page, $parent) = @_;
my $self = $class->SUPER::new($page, -1, wxDefaultPosition, wxDefaultSize, wxMAXIMIZE_BOX );
$self->{parent} = $parent;
$self->{statusbar} = $parent->{statusbar};
$self->{card} = q{};
#$self->{feffobject} = $parent->{feffobject} || $Demeter::UI::Atoms::demeter;
my $vbox = Wx::BoxSizer->new( wxVERTICAL );
$self->{toolbar} = Wx::ToolBar->new($self, -1, wxDefaultPosition, wxDefaultSize, wxTB_HORIZONTAL|wxTB_TEXT);
EVT_MENU( $self->{toolbar}, -1, sub{my ($toolbar, $event) = @_; OnToolClick($toolbar, $event, $self)} );
$self->{toolbar} -> AddTool(-1, "Open file", $self->icon("open"), wxNullBitmap, wxITEM_NORMAL, q{}, $hints{open} );
$self->{toolbar} -> AddTool(-1, "Save file", $self->icon("save"), wxNullBitmap, wxITEM_NORMAL, q{}, $hints{save} );
$self->{toolbar} -> AddTool(-1, "Clear all", $self->icon("empty"), wxNullBitmap, wxITEM_NORMAL, q{}, $hints{clear});
$self->{toolbar} -> AddTool(-1, "Template", $self->icon("boilerplate"), wxNullBitmap, wxITEM_NORMAL, q{}, $hints{boiler});
$self->{toolbar} -> AddSeparator;
#$self->{toolbar} -> AddTool(-1, "Doc", $self->icon("document"), wxNullBitmap, wxITEM_NORMAL, q{}, $hints{doc} );
#$self->{toolbar} -> AddSeparator;
my $ff = $self->{toolbar} -> AddTool(-1, "Run Feff", $self->icon("exec"), wxNullBitmap, wxITEM_NORMAL, q{}, $hints{exec} );
$self->{ffid} = $ff->GetId;
EVT_TOOL_ENTER( $self, $self->{toolbar}, sub{my ($toolbar, $event) = @_; &OnToolEnter($toolbar, $event, 'toolbar')} );
$self->{toolbar} -> Realize;
$vbox -> Add($self->{toolbar}, 0, wxGROW|wxALL, 5);
EVT_TOOL_RCLICKED($self->{toolbar}, -1, sub{my ($toolbar, $event) = @_; OnToolRightClick($toolbar, $event, $self)});
my $hh = Wx::BoxSizer->new( wxHORIZONTAL );
$vbox -> Add($hh, 0, wxEXPAND|wxALL, 0);
my $label = Wx::StaticText->new($self, -1, 'Name: ', wxDefaultPosition, [-1,-1]);
$self->{name} = Wx::TextCtrl ->new($self, -1, q{}, wxDefaultPosition, [70,-1], wxTE_READONLY);
$hh->Add($label, 0, wxEXPAND|wxALL, 5);
$hh->Add($self->{name}, 2, wxLEFT|wxRIGHT, 2);
$label = Wx::StaticText->new($self, -1, 'Margin: ', wxDefaultPosition, [-1,-1]);
$self->{margin} = Wx::TextCtrl ->new($self, -1, Demeter->co->default(qw(pathfinder fuzz)), wxDefaultPosition, [70,-1]);
$hh->Add($label, 0, wxEXPAND|wxALL, 5);
$hh->Add($self->{margin}, 1, wxLEFT|wxRIGHT, 2);
$label = Wx::StaticText->new($self, -1, 'Beta: ', wxDefaultPosition, [-1,-1]);
$self->{betafuzz} = Wx::TextCtrl ->new($self, -1, Demeter->co->default(qw(pathfinder betafuzz)), wxDefaultPosition, [70,-1]);
$hh->Add($label, 0, wxEXPAND|wxALL, 5);
$hh->Add($self->{betafuzz}, 1, wxLEFT|wxRIGHT, 2);
$label = Wx::StaticText->new($self, -1, 'nlegs: ', wxDefaultPosition, [-1,-1]);
$self->{nlegs4} = Wx::RadioButton->new($self, -1, '4', wxDefaultPosition, wxDefaultSize, wxRB_GROUP);
$self->{nlegs6} = Wx::RadioButton->new($self, -1, '6', wxDefaultPosition, wxDefaultSize);
$hh->Add($label, 0, wxALL, 4);
$hh->Add($self->{nlegs4}, 0, wxLEFT|wxRIGHT|wxTOP, 2);
$hh->Add($self->{nlegs6}, 0, wxLEFT|wxRIGHT|wxTOP, 2);
EVT_RADIOBUTTON($self, $self->{nlegs4}, \&OnNlegs);
EVT_RADIOBUTTON($self, $self->{nlegs6}, \&OnNlegs);
$self->set_hint($_) foreach (qw(name margin betafuzz)); # nlegs4 nlegs6
$self->{feffbox} = Wx::StaticBox->new($self, -1, 'Feff input file', wxDefaultPosition, wxDefaultSize);
$self->{feffboxsizer} = Wx::StaticBoxSizer->new( $self->{feffbox}, wxVERTICAL );
$self->{feff} = Wx::TextCtrl->new($self, -1, q{}, wxDefaultPosition, wxDefaultSize,
wxTE_MULTILINE|wxHSCROLL|wxALWAYS_SHOW_SB);
$self->{feff}->SetFont( Wx::Font->new( 9, wxTELETYPE, wxNORMAL, wxNORMAL, 0, "" ) );
$self->{feffboxsizer} -> Add($self->{feff}, 1, wxEXPAND|wxALL, 0);
$vbox -> Add($self->{feffboxsizer}, 1, wxEXPAND|wxALL, 5);
EVT_RIGHT_DOWN($self->{feff}, sub{ OnCardClick(@_, $self) });
EVT_MENU($self->{feff}, -1, sub{ OnCardMenu(@_, $self) });
#print ">>> ", $parent->{feffobject}, $/;
$self->{feffobject} = $parent->{feffobject} || Demeter::Feff->new(screen=>0, buffer=>1, save=>0);
#$self->{feffobject} = Demeter::Feff->new(screen=>0, buffer=>1, save=>0);
my $base = $self->{parent}->{base} || $self->{feffobject}->stash_folder;
$self->{feffobject} -> workspace(File::Spec->catfile($base, $self->{feffobject}->group));
$self->{feffobject} -> make_workspace;
$self -> SetSizerAndFit( $vbox );
return $self;
};
sub icon {
my ($self, $which) = @_;
my $icon = File::Spec->catfile($Demeter::UI::Atoms::atoms_base, 'Atoms', 'icons', "$which.png");
return wxNullBitmap if (not -e $icon);
return Wx::Bitmap->new($icon, wxBITMAP_TYPE_ANY)
};
sub set_hint {
my ($self, $w) = @_;
#(my $ww = $w) =~ s{\d+\z}{};
EVT_ENTER_WINDOW($self->{$w}, sub{my($widg, $event) = @_;
$self->OnWidgetEnter($widg, $event, $hints{$w}||q{})});
EVT_LEAVE_WINDOW($self->{$w}, sub{$self->OnWidgetLeave});
};
sub OnToolEnter {
my ($self, $event, $which) = @_;
if ( $event->GetSelection > -1 ) {
$self->{statusbar}->PushStatusText($self->{$which}->GetToolLongHelp($event->GetSelection));
} else {
$self->{statusbar}->PopStatusText;
};
};
sub OnWidgetEnter {
my ($self, $widget, $event, $hint) = @_;
$self->{statusbar}->SetStatusText($hint);
};
sub OnWidgetLeave {
my ($self) = @_;
$self->{statusbar}->SetStatusText(q{});
};
sub OnToolClick {
my ($toolbar, $event, $self) = @_;
## Vv--order of toolbar on the screen--vV
my @callbacks = qw(import save_file clear_all insert_boilerplate noop run_feff ); # document noop
my $closure = $callbacks[$toolbar->GetToolPos($event->GetId)];
$self->$closure;
};
sub OnToolRightClick {
my ($toolbar, $event, $self) = @_;
return if not ($toolbar->GetToolPos($event->GetId) == 0);
my $dialog = Demeter::UI::Wx::MRU->new($self, 'feff',
"Select a recent feff.inp file",
"Recent feff.inp files");
$self->{parent}->status("There are no recent Feff files."), return
if ($dialog == -1);
if( $dialog->ShowModal == wxID_CANCEL ) {
$self->{parent}->status("Import canceled.");
} else {
$self->import( $dialog->GetMruSelection );
};
};
sub OnCardClick {
my ($text, $event, $this) = @_;
my ($res, $col, $row) = $text->HitTest($event->GetPosition);
my $line = $text->GetLineText($row);
my ($start, $end) = (0, length($line));
foreach my $i (reverse(0 .. $col)) {
if (substr($line, $i, 1) =~ m{[ \t*]}) {
$start = $i+1;
last;
};
};
foreach my $i ($col .. length($line)) {
if (substr($line, $i, 1) =~ m{\s}) {
$end = $i-1;
last;
};
};
my $result = substr($line, $start, $end);
$result =~ s{\s+\z}{};
##print ">$result<\n";
$result = 'RPATH' if ((Demeter->feffdocversion != 6) and ($result eq 'RMAX'));
if (is_Feff6Card($result) or is_Feff9Card($result)) {
$this->{card} = $result;
my $menu = Wx::Menu->new(q{});
$menu -> Append(Wx::NewId(), "Show document for Feff card: $result");
$text -> PopupMenu($menu, $event->GetPosition);
} else {
$event->Skip;
};
};
sub OnCardMenu {
my ($text, $event, $this) = @_;
my $url = Demeter->feffcardpage($this->{card});
Wx::LaunchDefaultBrowser($url);
};
sub OnNlegs {
my ($self, $event) = @_;
if ($self->{nlegs6}->GetValue) {
if (not Demeter->co->default('atoms', 'suppress_nleg_warning') ) {
my $message = Demeter::UI::Wx::ConfigurationDialog->new($self, -1, "Considering 5- and 6-legged paths is NOT recommended as it will make running Feff MUCH slower!\n\nIt is strongly recommended to use only up to 4-legged paths unless you have a clear reason for doing otherwise.\n\nReally! Truly!", "Warning!");
my $suppress = $message->ShowModal;
Demeter->co->set_default('atoms', 'suppress_nleg_warning', $suppress);
Demeter->co->write_ini;
};
$self->{parent}->status("Considering 5- and 6-legged paths will make running Feff MUCH slower!.");
} else {
$self->{parent}->status("Limiting pathfinder to 4-legged paths.");
};
};
sub noop {
return 1;
};
sub document {
$::app->document('feff.feff');
};
sub import {
my ($self, $file) = @_;
return if not $self->clear_all;
if ((not $file) or (not -e $file)) {
my $fd = Wx::FileDialog->new( $self, "Import a feff.inp file", cwd, q{},
"input file (*.inp)|*.inp|All files (*)|*",
wxFD_OPEN|wxFD_FILE_MUST_EXIST|wxFD_CHANGE_DIR|wxFD_PREVIEW,
wxDefaultPosition);
if ($fd -> ShowModal == wxID_CANCEL) {
$self->{parent}->status("Saving feff input file aborted.");
return 0;
};
$file = $fd->GetPath;
};
if (not $self->{feffobject}->is_feff($file)) {
warn "$file is not an Feff input file\n";
return 0;
};
$self->{feff}->SetValue(q{});
{
local $/;
open(my $INP, '<', $file);
my $text = <$INP>;
close $INP;
$self->{feff}->SetValue($text);
};
Demeter -> push_mru("feff", $file) if ($file !~ m{_dem_});
};
sub save_file {
my ($self) = @_;
my $file;
my $fd = Wx::FileDialog->new( $self, "Save feff input file", cwd, q{feff.inp},
"input file (*.inp)|*.inp|All files (*)|*",
wxFD_SAVE|wxFD_CHANGE_DIR|wxFD_OVERWRITE_PROMPT,
wxDefaultPosition);
if ($fd -> ShowModal == wxID_CANCEL) {
$self->{parent}->status("Saving feff input file aborted.");
return;
} else {
$file = $fd->GetPath;
};
open(my $OUT, ">", $file);
print $OUT $self->{feff}->GetValue;
close $OUT;
Demeter -> push_mru("feff", $file);
$self->{parent}->status("Saved feff input file to $file.");
};
sub clear_all {
my ($self) = @_;
$self->{feff}->SetValue(q{}), return 1 if (not $self->{feffobject}->co->default("atoms", "do_confirm"));
return 1 if ($self->{feff}->GetNumberOfLines <= 1);
my $yesno = Demeter::UI::Wx::VerbDialog->new($self, -1,
"Do you really wish to discard this feff.inp file and replace it with a new one?",
"Discard?",
"Discard");
if ($yesno->ShowModal == wxID_NO) {
return 0;
} else {
$self->{feff}->SetValue(q{});
return 1;
};
};
sub insert_boilerplate {
my ($self) = @_;
return if not $self->clear_all;
my $feff = Demeter::Feff->new(screen=>0, buffer=>1, save=>0);
$self->{feff}->SetValue($feff->template("feff", "boilerplate"));
undef $feff;
$self->{parent}->status("Fill in this boilerplate with your structure....");
};
sub run_feff {
my ($self) = @_;
return 1 if ($self->{feff}->GetNumberOfLines <= 1);
my $feff = $self->{feffobject};
$feff -> clear;
my $v = ($feff->mo->template_feff eq 'feff8') ? 8 : 6;
$feff -> feff_version($v);
#$feff -> screen(1);
#$feff -> save(1);
# Demeter->co->set_default(qw(pathfinder fuzz), $self->{margin}->GetValue);
# Demeter->co->set_default(qw(pathfinder betafuzz), $self->{betafuzz}->GetValue);
my $fuzz = $self->{margin}->GetValue;
my $betafuzz = $self->{betafuzz}->GetValue;
$feff->fuzz($fuzz);
$feff->betafuzz($betafuzz);
my $inpfile = File::Spec->catfile($feff->workspace, $feff->group . ".inp");
open my $OUT, ">".$inpfile;
print $OUT $self->{feff}->GetValue;
close $OUT;
$feff->name($self->{parent}->{Feff}->{name}->GetValue);
$feff->file($inpfile); # this likely sets nleg to 4, so...
$feff->nlegs(4);
$feff->nlegs(6) if $self->{nlegs6}->GetValue;
##print join("|", $feff->feff_version, @{$feff->scf}), $/;
if (($feff->feff_version == 8) and (@{$feff->scf})) {
my $md = Demeter::UI::Wx::VerbDialog->new($rframes->{main}, -1,
"You are running Feff8 with self-consistent potentials. It WILL be time consuming and all interaction with Artemis will be blocked until the Feff calculation is done. Currently Artemis does not provide real-time feedback, so you will have to be very patient.\n\nContinue?",
"Feff8 with self-consistent potentials",
"Continue");
if ($md->ShowModal == wxID_NO) {
$self->{parent}->status("Self-consistent Feff calculation canceled.");
return 1;
};
};
#print $feff->serialization;
#return 1;
#my $zabs = $feff->potentials->[$feff->abs_index]->[1];
if (get_Z($feff->abs_species) > 95) {
my $error = Wx::MessageDialog->new($rframes->{main},
"The version of Feff you are using cannot calculate for absorbers above Z=95.",
"Cannot run Feff",
wxOK|wxICON_EXCLAMATION);
my $result = $error->ShowModal;
$self->{parent}->status("The version of Feff you are using cannot calculate for absorbers above Z=95.", 'alert');
return 0;
};
if ($feff->rmax > 6.51) {
my $yesno = Demeter::UI::Wx::VerbDialog->new($self, -1,
'You have set RMAX to larger than 6.5 Angstrom.
The pathfinder will likely be quite time consuming,
as will reading and writing a project file
containing this Feff calculation.
Should we continue?',
"Continue calculating?",
"Continue",
);
my $ok = $yesno->ShowModal;
if ($ok == wxID_NO) {
$self->{parent}->status("Canceling Feff calculation");
return 0;
};
};
my %restore = ();
my %problems = %{ $feff->problems };
my @warnings = @{ $problems{warnings} };
my @errors = @{ $problems{errors} };
if (@errors) {
warn join($/, @errors) . $/;
return;
};
if (@warnings) {
warn join($/, @warnings) . $/;
};
$self->{parent}->make_page('Console') if not $self->{parent}->{Console};
$self->{parent}->{Console}->{console}->AppendText($self->now("Feff calculation beginning at ", $feff));
$self->{parent}->status("Computing potentials using Feff ...");
my $n = (exists $Demeter::UI::Artemis::frames{main}) ? 4 : 3;
$self->{parent}->{notebook}->ChangeSelection($n);
$self->{parent}->{Console}->{console}->Update;
my $start = DateTime->now( time_zone => 'floating' );
my $busy = Wx::BusyCursor->new();
$feff->execution_wrapper(sub{$self->run_and_gather(@_)});
## rerunning, so clean upprevious results
my $phbin = File::Spec->catfile($feff->workspace, 'phase.bin');
unlink $phbin;
$self->{parent}->{Paths}->{header}->SetValue(q{}) if exists $self->{parent}->{Paths};
$self->{parent}->{Paths}->{paths}->DeleteAllItems if exists $self->{parent}->{Paths};
## need to disable EVERYTHING so that no event stack up in the queue
## during the feff run. were that happen, they would unqueue when
## text is written to the console using Wx::Yield. (see run_and_gather)
if ($self->{parent}->{component}) {
$self->{parent}->{toolbar}->Enable(0);
foreach my $k (keys %$::app) {
if ($::app->{$k}->IsShown) {
$restore{$k} = 1;
$::app->{$k}->Enable(0);
};
};
} else {
$self->{parent}->GetMenuBar->EnableTop($_,0) foreach (0..1);
$self->{parent}->{notebook}->Enable(0);
};
$feff->potph;
## the call to check_exe happened in the previous method call,
## however, the logging happens below before "clear_iobuffer" line, so
## this appears above the messages from Feff's potph
$self->{parent}->{Console}->{console}->AppendText("(Feff executable: ".
$feff->co->default(qw(feff executable)) .
")\n\n");
$Demeter::UI::Artemis::frames{main}->status(q{}) if (exists $Demeter::UI::Artemis::frames{main});
if (-e $phbin) {
$self->{parent}->{Console}->{console}->AppendText("\n\n********** Running pathfinder...\n");
$self->{parent}->status("Finding scattering paths using Demeter's pathfinder...");
$feff->pathfinder;
my $yaml = File::Spec->catfile($feff->workspace, $feff->group.".yaml");
$feff->freeze($yaml);
$self->fill_intrp_page($feff);
$self->fill_ss_page($feff);
$self->{parent}->{notebook}->ChangeSelection(2);
$self->{parent}->status("Feff calculation complete!");
} else {
my $n = 4;
if (exists $Demeter::UI::Artemis::frames{main}) {
$Demeter::UI::Artemis::frames{main}->status("Feff failed to compute potentials! See Feff console for details.", 'error');
$self->{parent}->{Console}->{console}->AppendText("Feff failed to compute potentials!\n\n");
$self->{parent}->{Console}->{console}->AppendText(" *** It is likely that Feff failed to run to completion.\n");
$self->{parent}->{Console}->{console}->AppendText(" *** See screen messages or log file for Feff's error message.\n");
$self->{parent}->{Console}->{console}->AppendText(" Log file: $ENV{APPDATA}\\demeter\\dartemis.log\n") if (Demeter->is_windows);
$n=4;
} else {
$self->{parent}->status("Feff failed to compute potentials!");
$n=3;
};
$self->{parent}->{notebook}->ChangeSelection($n);
};
if ($self->{parent}->{component}) {
$self->{parent}->{toolbar}->Enable(1);
foreach my $k (keys %restore) {
$::app->{$k}->Enable(1);
};
} else {
$self->{parent}->GetMenuBar->EnableTop($_,1) foreach (0..1);
$self->{parent}->{notebook}->Enable(1);
};
#$self->{parent}->{Console}->{console}->AppendText(join("\n", @{ $feff->iobuffer }));
$self->{parent}->{Console}->{console}->AppendText($self->now("Feff calculation finished at ", $feff));
$feff->clear_iobuffer;
$feff->execution_wrapper(0);
$self->{parent}->{Console}->{console}->AppendText(Demeter->howlong($start, 'Your Feff calculation')."\n\n");
$feff->feffran(1);
#unlink $inpfile;
undef $busy;
};
sub run_and_gather {
my ($self, $line) = @_;
return if ($line =~ m{\A\s*potph});
return if ($line =~ m{\A\s*titles\s*\z});
$self->{parent}->{Console}->{console}->AppendText($line);
$self->{parent}->{Console}->{console}->Update;
$::app->Yield; # unqueue this AppendText event
};
# sub run_and_gather {
# my ($self) = @_;
# my $cwd = cwd();
# chdir $self->{feffobject}->workspace;
# my $exe = Demeter->co->default("feff", "executable");
# EVT_WXP_PROCESS_STREAM_STDOUT( $self, \&evt_process_stdout );
# EVT_WXP_PROCESS_STREAM_EXIT ( $self, \&evt_process_exit );
# my $proc = Wx::Perl::ProcessStream::Process->new($exe, 'FeffProcess', $self);
# $proc->Run;
# # my $exitcode = $proc->GetExitCode();
# my $isalive = $proc->IsAlive();
# while ($isalive) {
# print "running\n";
# $isalive = $proc->IsAlive();
# };
# chdir $cwd;
# };
# sub evt_process_stdout {
# my ($self, $event) = @_;
# $event->Skip(1);
# my $process = $event->GetProcess;
# my $line = $event->GetLine;
# $self->{parent}->{Console}->{console}->AppendText($line.$/);
# $self->Update;
# if ($line =~ m{nice day}) {
# $process->TerminateProcess;
# };
# };
# sub evt_process_exit {
# my ($self, $event) = @_;
# $event->Skip(1);
# my $process = $event->GetProcess;
# my $line = $event->GetLine;
# my @buffers = @{ $process->GetStdOutBuffer };
# my @errors = @{ $process->GetStdErrBuffer };
# my $exitcode = $process->GetExitCode;
# $process->Destroy;
# };
sub fill_intrp_page {
my ($self, $feff) = @_;
$self->{parent}->make_page('Paths') if not $self->{parent}->{Paths};
$self->{parent}->{Paths}->{name}->SetValue($feff->name);
$self->{parent}->{Paths}->{header}->SetValue($feff->intrp_header);
$self->{parent}->{Paths}->{paths}->DeleteAllItems;
my @COLOURS = (Wx::Colour->new( $feff->co->default('feff', 'intrp0color') ),
Wx::Colour->new( $feff->co->default('feff', 'intrp1color') ),
Wx::Colour->new( $feff->co->default('feff', 'intrp2color') )
);
my $i = 1;
$self->{parent}->make_page('Console') if not $self->{parent}->{Console};
$self->{parent}->{Console}->{console}->AppendText("\n\n********** Ranking paths...\n");
$self->{parent}->status("Ranking paths...");
my $which = Demeter->co->default('pathfinder', 'rank');
$feff->rank_paths($which);
foreach my $p (@{ $feff->pathlist }) {
#Demeter->pjoin($i, $p->get_rank($which), $feff->postcrit);
if ($p->get_rank($which) > $feff->postcrit) {
$p->pathfinder_index($i);
my $idx = $self->{parent}->{Paths}->{paths}->InsertImageStringItem($i, sprintf("%3d", $i), 0);
$self->{parent}->{Paths}->{paths}->SetItemTextColour($idx, $COLOURS[$p->weight]);
$self->{parent}->{Paths}->{paths}->SetItemData($idx, $i);
#$self->{parent}->{Paths}->{paths}->SetItemData($idx, $i++);
$self->{parent}->{Paths}->{paths}->SetItem($idx, 1, sprintf("%.2f", $p->n));
$self->{parent}->{Paths}->{paths}->SetItem($idx, 2, sprintf("%.3f", $p->fuzzy));
$self->{parent}->{Paths}->{paths}->SetItem($idx, 3, $p->intrplist);
#$self->{parent}->{Paths}->{paths}->SetItem($idx, 4, $p->weight);
$self->{parent}->{Paths}->{paths}->SetItem($idx, 4, $p->get_rank($which));
$self->{parent}->{Paths}->{paths}->SetItem($idx, 5, $p->nleg);
$self->{parent}->{Paths}->{paths}->SetItem($idx, 6, $p->Type);
};
++$i;
};
$which = 6;
if (Demeter->po->space eq 'k') {
$which = 5;
} elsif (Demeter->po->space eq 'q') {
$which = 5;
} elsif (Demeter->po->r_pl eq 'm') {
$which = 6;
} elsif (Demeter->po->r_pl eq 'r') {
$which = 7;
} elsif (Demeter->po->r_pl eq 'i') {
$which = 8;
};
$self->{parent}->{Paths}->{toolbar} -> ToggleTool($which, 1);
$self->{parent}->{Paths}->{toolbar}->EnableTool($self->{parent}->{Paths}->{rankid},1);
};
sub fill_ss_page {
my ($self, $feff) = @_;
#$self->{parent}->{SS}->{name}->SetValue($feff->name);
return 0 if ($Demeter::UI::AtomsApp::utilities[3] ne 'SS');
$self->{parent}->make_page('SS') if not $self->{parent}->{SS};
my @ipots = @{$feff->potentials};
shift @ipots; # get rid of absorber
my $ipmax = $#ipots;
my @entries = map {sprintf("%d: %s", $_->[0], $_->[2])} @ipots;
my $i = 0;
foreach my $e (@entries) {
$self->{parent}->{SS}->{ss_ipot}->SetLabel($i, $e);
$self->{parent}->{SS}->{ss_ipot}->Enable($i, 1);
$self->{parent}->{SS}->{histo_ss_ipot}->SetLabel($i, $e);
$self->{parent}->{SS}->{histo_ss_ipot}->Enable($i, 1);
$self->{parent}->{SS}->{histo_ncl_ipot1}->SetLabel($i, $e);
$self->{parent}->{SS}->{histo_ncl_ipot1}->Enable($i, 1);
$self->{parent}->{SS}->{histo_ncl_ipot2}->SetLabel($i, $e);
$self->{parent}->{SS}->{histo_ncl_ipot2}->Enable($i, 1);
$self->{parent}->{SS}->{histo_thru_ipot1}->SetLabel($i, $e);
$self->{parent}->{SS}->{histo_thru_ipot1}->Enable($i, 1);
$self->{parent}->{SS}->{histo_thru_ipot2}->SetLabel($i, $e);
$self->{parent}->{SS}->{histo_thru_ipot2}->Enable($i, 1);
++$i;
};
foreach my $ii ($i .. 6) {
$self->{parent}->{SS}->{ss_ipot}->SetLabel($ii, q{ });
$self->{parent}->{SS}->{ss_ipot}->Enable($ii, 0);
$self->{parent}->{SS}->{histo_ss_ipot}->SetLabel($ii, q{ });
$self->{parent}->{SS}->{histo_ss_ipot}->Enable($ii, 0);
$self->{parent}->{SS}->{histo_ncl_ipot1}->SetLabel($ii, q{ });
$self->{parent}->{SS}->{histo_ncl_ipot1}->Enable($ii, 0);
$self->{parent}->{SS}->{histo_ncl_ipot2}->SetLabel($ii, q{ });
$self->{parent}->{SS}->{histo_ncl_ipot2}->Enable($ii, 0);
$self->{parent}->{SS}->{histo_thru_ipot1}->SetLabel($ii, q{ });
$self->{parent}->{SS}->{histo_thru_ipot1}->Enable($ii, 0);
$self->{parent}->{SS}->{histo_thru_ipot2}->SetLabel($ii, q{ });
$self->{parent}->{SS}->{histo_thru_ipot2}->Enable($ii, 0);
};
if ($self->{parent}->{SS}->{histo_ss_ipot}->GetSelection > $ipmax) {
$self->{parent}->{SS}->{histo_ss_ipot}->SetSelection(0);
};
if ($self->{parent}->{SS}->{histo_ncl_ipot1}->GetSelection > $ipmax) {
$self->{parent}->{SS}->{histo_ncl_ipot1}->SetSelection(0);
};
if ($self->{parent}->{SS}->{histo_ncl_ipot2}->GetSelection > $ipmax) {
$self->{parent}->{SS}->{histo_ncl_ipot2}->SetSelection(0);
};
if ($self->{parent}->{SS}->{histo_thru_ipot1}->GetSelection > $ipmax) {
$self->{parent}->{SS}->{histo_thru_ipot1}->SetSelection(0);
};
if ($self->{parent}->{SS}->{histo_thru_ipot2}->GetSelection > $ipmax) {
$self->{parent}->{SS}->{histo_thru_ipot2}->SetSelection(0);
};
$self->{parent}->{SS}->{ss_name}->SetValue($feff->potentials->[0]->[2] . ' SS');
$self->{parent}->{SS}->{ss_drag}->Enable(1);
$self->{parent}->{SS}->{histo_ss_drag}->Enable(1);
$self->{parent}->{SS}->{histo_ncl_drag}->Enable(1);
$self->{parent}->{SS}->{histo_thru_drag}->Enable(1);
};
sub now {
my ($self, $text, $feff) = @_;
my $string = $/ x 2;
$string .= '********** ' . $text . $feff->now;
$string .= $/ x 2;
return $string;
};
1;
=head1 NAME
Demeter::UI::Atoms::Feff - Atoms' Feff utility
=head1 VERSION
This documentation refers to Demeter version 0.9.26.
=head1 DESCRIPTION
This class is used to populate the Feff tab in the Wx version of Atoms.
=head1 AUTHOR
Bruce Ravel, L<http://bruceravel.github.io/home>
L<http://bruceravel.github.io/demeter/>
=head1 LICENCE AND COPYRIGHT
Copyright (c) 2006-2019 Bruce Ravel (L<http://bruceravel.github.io/home>). 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<perlgpl>.
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
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