Subversion Repositories wimsdev

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  1. #!/bin/sh
  2.  
  3. exec perl <<'EOF'
  4.  
  5. use strict "vars";
  6. use warnings;
  7.  
  8. push (@ARGV,split(' ', $ENV{'wims_exec_parm'})) if ($ENV{'wims_exec_parm'});
  9. my ($file)=shift @ARGV;
  10.  
  11. my @valence1=('Li','Na','K','F','Cl','Br','I','At');
  12. my @valence2=('Be','Mg','Ca','Sr','Ba','O','Se','Te','Mn','Hg','Zn','Cu','S');
  13. my @valence3=('B','Al','N','P','As','Fe');
  14. my @valence4=('C','Si','Ge','Sn','A','Q');
  15. my @other=('H');
  16. my ($nbatom, $nbbond);
  17. my $cnt=1; my $nH=0;
  18. my %hash = ();
  19. my $hash = \%hash;
  20. my %atom = ();
  21. my $atom = \%atom;
  22. my $cntmax=10000;
  23. my @a=();
  24. open(IN, "$file");
  25. while(<IN>) {
  26.   @a=split(" ", $_);
  27.   if($cnt==4){
  28.     $nbatom=$a[0]; $nbbond=$a[1];$cntmax=4+$nbatom;
  29.   };
  30.   if($cnt>4 && $cnt <= $cntmax) {
  31.     $hash->{$cnt-4}{name}=$a[3];
  32.     if(!$atom->{$a[3]}) { $atom->{$a[3]}=1} else { $atom->{$a[3]} ++}
  33.     if ( grep { $_ eq $a[3] } @valence4 ){ $hash->{$cnt-4}{hydrogen}=4}
  34.     elsif ( grep { $_ eq $a[3] } @valence1 ){ $hash->{$cnt-4}{hydrogen}=1}
  35.     elsif ( grep { $_ eq $a[3] } @valence2 ){ $hash->{$cnt-4}{hydrogen}=2}
  36.     elsif ( grep { $_ eq $a[3] } @valence3 ){ $hash->{$cnt-4}{hydrogen}=3}
  37.     elsif ( grep { $_ eq $a[3] } @other) {}
  38.     else {
  39.       #die( "$a[3]")
  40.     }
  41.   }
  42.   if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
  43.     if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
  44.       $hash->{$a[0]}{hydrogen}-= $a[2];
  45.       $hash->{$a[1]}{hydrogen}-= $a[2]
  46.     }
  47.     if (!($hash->{$a[0]}{name} =~ /H\b/) && ($hash->{$a[1]}{name} =~ /H\b/)) {
  48.       $hash->{$a[0]}{hydrogenfichier}++;
  49.     }
  50.     if (!($hash->{$a[1]}{name} =~ /H\b/) && ($hash->{$a[0]}{name} =~ /H\b/)) {
  51.       $hash->{$a[1]}{hydrogenfichier}++;
  52.     }
  53.   }
  54.   if ($_ =~s /M  CHG//) {
  55.     @a=split(" ", $_);
  56.     my $cc=1;
  57.     for my $ion (@a) {
  58.       if ($cc%2==0) {
  59.         $hash->{$ion}{hydrogen} += $a[$cc];
  60.       }
  61.       $cc++;
  62.     }
  63.   };
  64.   $cnt ++;
  65. }
  66. close IN;
  67. my $nbhydrogen='';
  68. for my $at (sort {$a<=>$b} keys %hash){
  69.   $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0);
  70.   $nH = $nH+ $hash{$at}{'hydrogen'};
  71.   $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n";
  72. }
  73. my $nbhydrogenfichier='';
  74. for my $at (sort {$a<=>$b} keys %hash){
  75.   if(!($hash->{$at}{name} =~ /H\b/)){
  76.     $hash{$at}{'hydrogenfichier'}=0 if (!(defined $hash{$at}{'hydrogenfichier'})
  77.       || $hash{$at}{'hydrogenfichier'}<0);
  78.     $nbhydrogenfichier .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogenfichier}\n";
  79.   }
  80. }
  81.  
  82. $atom{'H'}=$nH;
  83. my $formula=$atom{'C'} > 0 ? 'C' : '' ;
  84. $formula .= $atom{'C'} if $atom{'C'} > 1;
  85. $formula .= 'H' if $atom{'H'} > 0;
  86. $formula .= $atom{'H'} if $atom{'H'} > 1;
  87.  
  88. for my $at (sort keys %atom){
  89.   next if (!(defined ($atom{$at})) || $atom{$at}==0 );
  90.   next if ($at=~'C\b' || $at=~'H\b');
  91.   $formula .= $atom{$at}==1? $at : $at . $atom{$at};
  92. }
  93. print "$formula,[$nbhydrogen],[$nbhydrogenfichier]";
  94. EOF
  95.