126 lines
2.7 KiB
Perl
Executable File
126 lines
2.7 KiB
Perl
Executable File
#!/usr/bin/perl
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use warnings;
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use strict;
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use List::Util qw(min max);
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my $case = $ARGV[0];
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my $xcut = $ARGV[1];
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my(@files,@index,$detfile,$outfile);
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if($case==1){
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@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
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@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
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$detfile = "det_CIo.dat";
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$outfile = "stat_CIo.dat";
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}
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elsif($case==2){
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@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
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@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
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$detfile = "det_CIo.dat";
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$outfile = "stat_ooCIo.dat";
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}
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elsif($case==3){
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@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
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@index = qw( 0 1 2 3 4);
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$detfile = "det_CI.dat";
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$outfile = "stat_CI.dat";
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}
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elsif($case==4){
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@files = qw( pes_rhf.dat pes_ooCIS.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat);
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@index = qw( 0 1 2 3 4);
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$detfile = "det_CI.dat";
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$outfile = "stat_ooCI.dat";
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}
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elsif($case==5){
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@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat);
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@index = qw( 0 2 4);
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$detfile = "det_CIs.dat";
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$outfile = "stat_CIs.dat";
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}
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elsif($case==6){
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@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat);
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@index = qw( 0 2 4);
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$detfile = "det_CIs.dat";
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$outfile = "stat_ooCIs.dat";
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}
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else{
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print "case variable not recognized \n";
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die;
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}
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my $fci_file = 'pes_fci.dat';
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my $n_files = @files;
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my (@x0, @y0);
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my ($x, $y, $dy);
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my ($i, $n);
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$n=0;
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open(Fi, '<', $fci_file) or die $!;
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while(<Fi>){
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my @line = split( /\s+/, $_ );
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$n++;
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$x0[$n] = $line[0];
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$y0[$n] = $line[1];
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if($x0[$n]>$xcut){last};
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}
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close(Fi);
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my(@index2,@det);
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my $k=0;
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open(Fi, '<', $detfile) or die $!;
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while(<Fi>){
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my @line = split( /\s+/, $_ );
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$index2[$k] = $line[0];
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$det[$k] = $line[1];
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$k++;
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}
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close(Fi);
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if(-e $outfile){unlink $outfile};
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open(Fo, '>>', $outfile) or die $!;
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for ( my $j = 0; $j < $n_files; $j++ ){
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if(-e $files[$j]){
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my $maxy = -1e99;
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my $miny = 1e99;
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# my $m=0;
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# open(Fi, '<', $files[$j]) or die $!;
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# while(<Fi>){
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# $m++;
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# }
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# close(Fi);
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# if($m==$n){
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my $m=0;
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open(Fi, '<', $files[$j]) or die $!;
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while(<Fi>){
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my @line = split( /\s+/, $_ );
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$m++;
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$x = $line[0];
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$y = $line[1];
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$dy = $y - $y0[$m];
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$maxy = max($maxy,$dy);
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$miny = min($miny,$dy);
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if($x==$xcut){last};
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}
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close(Fi);
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if($x==$xcut){
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my $npe = $maxy - $miny;
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my $closeness = $maxy + $miny;
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print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
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}
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# }
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}
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}
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close(Fo);
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