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Rev 14376 Rev 14689
Line 15... Line 15...
15 
my @other=('H');
 15 
my @other=('H');
16 
my ($nbatom, $nbbond);
 16 
my ($nbatom, $nbbond);
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my $cnt=1; my $nH=0;
 17 
my $cnt=1; my $nH=0;
18 
my %hash = ();
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my %hash = ();
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my $hash = \%hash;
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my $hash = \%hash;
- 
 
 20 
my %bond=();
- 
 
 21 
my $bond = \%bond;
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my %atom = ();
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my %atom = ();
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my $atom = \%atom;
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my $atom = \%atom;
22 
my $cntmax=10000;
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my $cntmax=10000;
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my @a=();
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my @a=();
24 
open(IN, "$file");
 26 
open(IN, "$file");
Line 37... Line 39...
37 
    elsif ( grep { $_ eq $a[3] } @other) {}
 39 
    elsif ( grep { $_ eq $a[3] } @other) {}
38 
    else {
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    else {
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      #die( "$a[3]")
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      #die( "$a[3]")
40 
    }
 42 
    }
41 
  }
 43 
  }
- 
 
 44 
  my $tt;
42 
  if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
 45 
  if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
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    if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
 46 
    if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
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      $hash->{$a[0]}{hydrogen}-= $a[2];
 47 
      $hash->{$a[0]}{'hydrogen'}-= $a[2];
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      $hash->{$a[1]}{hydrogen}-= $a[2]
 48 
      $hash->{$a[1]}{'hydrogen'}-= $a[2];
- 
 
 49 
      $bond->{$cnt}=$a[0] . ',' . $a[1];
- 
 
 50 
      $tt=$cnt<= $cntmax ? $cnt: $cnt-$cntmax;
- 
 
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      $bond->{$a[0]}=!$bond->{$a[0]} ? $tt: $bond->{$a[0]}.','. $tt;
- 
 
 52 
      $bond->{$a[1]}=!$bond->{$a[1]} ? $tt: $bond->{$a[1]}.','. $tt;
46 
    }
 53 
    }
47 
    if (!($hash->{$a[0]}{name} =~ /H\b/) && ($hash->{$a[1]}{name} =~ /H\b/)) {
 54 
    if (!($hash->{$a[0]}{name} =~ /H\b/) && ($hash->{$a[1]}{name} =~ /H\b/)) {
48 
      $hash->{$a[0]}{hydrogenfichier}++;
 55 
      $hash->{$a[0]}{'hydrogenfichier'}++;
49 
    }
 56 
    }
50 
    if (!($hash->{$a[1]}{name} =~ /H\b/) && ($hash->{$a[0]}{name} =~ /H\b/)) {
 57 
    if (!($hash->{$a[1]}{name} =~ /H\b/) && ($hash->{$a[0]}{name} =~ /H\b/)) {
51 
      $hash->{$a[1]}{hydrogenfichier}++;
 58 
      $hash->{$a[1]}{'hydrogenfichier'}++;
52 
    }
 59 
    }
53 
  }
 60 
  }
54 
  if ($_ =~s /M  CHG//) {
 61 
  if ($_ =~s /M  CHG//) {
55 
    @a=split(" ", $_);
 62 
    @a=split(" ", $_);
56 
    my $cc=1;
 63 
    my $cc=1;
57 
    for my $ion (@a) {
 64 
    for my $ion (@a) {
58 
      if ($cc%2==0) {
 65 
      if ($cc%2==0) {
59 
        $hash->{$ion}{hydrogen} += $a[$cc];
 66 
        $hash->{$ion}{'hydrogen'} += $a[$cc];
60 
      }
 67 
      }
61 
      $cc++;
 68 
      $cc++;
62 
    }
 69 
    }
63 
  };
 70 
  };
64 
  $cnt ++;
 71 
  $cnt ++;
Line 66... Line 73...
66 
close IN;
 73 
close IN;
67 
my $nbhydrogen='';
 74 
my $nbhydrogen='';
68 
for my $at (sort {$a<=>$b} keys %hash){
 75 
for my $at (sort {$a<=>$b} keys %hash){
69 
  $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0);
 76 
  $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0);
70 
  $nH = $nH+ $hash{$at}{'hydrogen'};
 77 
  $nH = $nH+ $hash{$at}{'hydrogen'};
71 
  $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n";
 78 
  $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{'hydrogen'}\n";
72 
}
 79 
}
73 
my $nbhydrogenfichier='';
 80 
my $nbhydrogenfichier='';
74 
for my $at (sort {$a<=>$b} keys %hash){
 81 
for my $at (sort {$a<=>$b} keys %hash){
75 
  if(!($hash->{$at}{name} =~ /H\b/)){
 82 
  if(!($hash->{$at}{name} =~ /H\b/)){
76 
    $hash{$at}{'hydrogenfichier'}=0 if (!(defined $hash{$at}{'hydrogenfichier'})
 83 
    $hash{$at}{'hydrogenfichier'}=0 if (!(defined $hash{$at}{'hydrogenfichier'})
77 
      || $hash{$at}{'hydrogenfichier'}<0);
 84 
      || $hash{$at}{'hydrogenfichier'}<0);
78 
    $nbhydrogenfichier .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogenfichier}\n";
 85 
    $nbhydrogenfichier .= "$at,$hash->{$at}{name},$hash->{$at}{'hydrogenfichier'}\n";
79 
  }
 86 
  }
80 
}
 87 
}
81 
 
 88 
 
82 
$atom{'H'}=$nH;
 89 
$atom{'H'}=$nH;
83 
my $formula=$atom{'C'} > 0 ? 'C' : '' ;
 90 
my $formula=$atom{'C'} > 0 ? 'C' : '' ;
Line 88... Line 95...
88 
for my $at (sort keys %atom){
 95 
for my $at (sort keys %atom){
89 
  next if (!(defined ($atom{$at})) || $atom{$at}==0 );
 96 
  next if (!(defined ($atom{$at})) || $atom{$at}==0 );
90 
  next if ($at=~'C\b' || $at=~'H\b');
 97 
  next if ($at=~'C\b' || $at=~'H\b');
91 
  $formula .= $atom{$at}==1? $at : $at . $atom{$at};
 98 
  $formula .= $atom{$at}==1? $at : $at . $atom{$at};
92 
}
 99 
}
- 
 
 100 
my $bondprint="";
- 
 
 101 
for my $bd (sort {$a<=>$b} keys %bond){
- 
 
 102 
  next if (!(defined ($bond{$bd})));
- 
 
 103 
  if($bd <= $nbatom){
- 
 
 104 
    $bondprint .= "atom $bd,$bond{$bd}\n";
- 
 
 105 
  } else {
- 
 
 106 
    my $bd1=$bd-$nbatom-4; $bondprint .= "bond $bd1,$bond{$bd}\n";
- 
 
 107 
  }
- 
 
 108 
}
93 
print "$formula,[$nbhydrogen],[$nbhydrogenfichier]";
 109 
print "$formula,[$nbhydrogen],[$nbhydrogenfichier],[$bondprint]";
- 
 
 110 
 
94 
EOF
 111 
EOF