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Rev 14144 Rev 14376
Line 34... Line 34...
34 
    elsif ( grep { $_ eq $a[3] } @valence1 ){ $hash->{$cnt-4}{hydrogen}=1}
 34 
    elsif ( grep { $_ eq $a[3] } @valence1 ){ $hash->{$cnt-4}{hydrogen}=1}
35 
    elsif ( grep { $_ eq $a[3] } @valence2 ){ $hash->{$cnt-4}{hydrogen}=2}
 35 
    elsif ( grep { $_ eq $a[3] } @valence2 ){ $hash->{$cnt-4}{hydrogen}=2}
36 
    elsif ( grep { $_ eq $a[3] } @valence3 ){ $hash->{$cnt-4}{hydrogen}=3}
 36 
    elsif ( grep { $_ eq $a[3] } @valence3 ){ $hash->{$cnt-4}{hydrogen}=3}
37 
    elsif ( grep { $_ eq $a[3] } @other) {}
 37 
    elsif ( grep { $_ eq $a[3] } @other) {}
38 
    else {
 38 
    else {
39 
    #die( "$a[3]")
 39 
      #die( "$a[3]")
40 
    }
 40 
    }
41 
  }
 41 
  }
42 
  if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
 42 
  if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
43 
    if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
 43 
    if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
44 
      $hash->{$a[0]}{hydrogen}-= $a[2];
 44 
      $hash->{$a[0]}{hydrogen}-= $a[2];
45 
      $hash->{$a[1]}{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}++;
46 
    }
 52 
    }
47 
  }
 53 
  }
48 
  if ($_ =~s /M  CHG//) {
 54 
  if ($_ =~s /M  CHG//) {
49 
    @a=split(" ", $_);
 55 
    @a=split(" ", $_);
50 
    my $cc=1;
 56 
    my $cc=1;
Line 54... Line 60...
54 
      }
 60 
      }
55 
      $cc++;
 61 
      $cc++;
56 
    }
 62 
    }
57 
  };
 63 
  };
58 
  $cnt ++;
 64 
  $cnt ++;
59 
}
 65 
}
60 
close IN;
 66 
close IN;
61 
my $nbhydrogen='';
 67 
my $nbhydrogen='';
62 
for my $at (sort {$a<=>$b} keys %hash){
 68 
for my $at (sort {$a<=>$b} keys %hash){
63 
  $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0);
 69 
  $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0);
64 
  $nH = $nH+ $hash{$at}{'hydrogen'};
 70 
  $nH = $nH+ $hash{$at}{'hydrogen'};
65 
  $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n";
 71 
  $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n";
66 
}
 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 
 
67 
$atom{'H'}=$nH;
 82 
$atom{'H'}=$nH;
68 
my $formula=$atom{'C'} > 0 ? 'C' : '' ;
 83 
my $formula=$atom{'C'} > 0 ? 'C' : '' ;
69 
$formula .= $atom{'C'} if $atom{'C'} > 1;
 84 
$formula .= $atom{'C'} if $atom{'C'} > 1;
70 
$formula .= 'H' if $atom{'H'} > 0;
 85 
$formula .= 'H' if $atom{'H'} > 0;
71 
$formula .= $atom{'H'} if $atom{'H'} > 1;
 86 
$formula .= $atom{'H'} if $atom{'H'} > 1;
Line 73... Line 88...
73 
for my $at (sort keys %atom){
 88 
for my $at (sort keys %atom){
74 
  next if (!(defined ($atom{$at})) || $atom{$at}==0 );
 89 
  next if (!(defined ($atom{$at})) || $atom{$at}==0 );
75 
  next if ($at=~'C\b' || $at=~'H\b');
 90 
  next if ($at=~'C\b' || $at=~'H\b');
76 
  $formula .= $atom{$at}==1? $at : $at . $atom{$at};
 91 
  $formula .= $atom{$at}==1? $at : $at . $atom{$at};
77 
}
 92 
}
78 
print "$formula,[$nbhydrogen]";
 93 
print "$formula,[$nbhydrogen],[$nbhydrogenfichier]";
79 
EOF
 94 
EOF