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Rev 13418 Rev 14144
Line 56... Line 56...
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    }
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    }
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  };
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  };
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  $cnt ++;
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  $cnt ++;
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}
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}
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close IN;
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close IN;
- 
 
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my $nbhydrogen='';
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for my $at (sort keys %hash){
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for my $at (sort {$a<=>$b} keys %hash){
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  $hash{$at}{hydrogen}=0 if (!(defined $hash{$at}{hydrogen}) || $hash{$at}{hydrogen}<0);
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  $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0);
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  $nH = $nH+ $hash{$at}{hydrogen};
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  $nH = $nH+ $hash{$at}{'hydrogen'};
- 
 
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  $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n";
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}
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}
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$atom{'H'}=$nH;
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$atom{'H'}=$nH;
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my $formula=$atom{'C'} > 0 ? 'C' : '' ;
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my $formula=$atom{'C'} > 0 ? 'C' : '' ;
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$formula .= $atom{'C'} if $atom{'C'} > 1;
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$formula .= $atom{'C'} if $atom{'C'} > 1;
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$formula .= 'H' if $atom{'H'} > 0;
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$formula .= 'H' if $atom{'H'} > 0;
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for my $at (sort keys %atom){
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for my $at (sort keys %atom){
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  next if (!(defined ($atom{$at})) || $atom{$at}==0 );
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  next if (!(defined ($atom{$at})) || $atom{$at}==0 );
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  next if ($at=~'C\b' || $at=~'H\b');
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  next if ($at=~'C\b' || $at=~'H\b');
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  $formula .= $atom{$at}==1? $at : $at . $atom{$at};
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  $formula .= $atom{$at}==1? $at : $at . $atom{$at};
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}
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}
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print $formula . "\n";
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print "$formula,[$nbhydrogen]";
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 - 
 
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EOF
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EOF