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Rev 13418 | Rev 14144 | ||
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Line 56... | Line 56... | ||
56 | } |
56 | } |
57 | }; |
57 | }; |
58 | $cnt ++; |
58 | $cnt ++; |
59 | } |
59 | } |
60 | close IN; |
60 | close IN; |
- | 61 | my $nbhydrogen=''; |
|
61 | for my $at (sort keys %hash){ |
62 | for my $at (sort {$a<=>$b} keys %hash){ |
62 | $hash{$at}{ |
63 | $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0); |
63 | $nH = $nH+ $hash{$at}{ |
64 | $nH = $nH+ $hash{$at}{'hydrogen'}; |
- | 65 | $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n"; |
|
64 | } |
66 | } |
65 | $atom{'H'}=$nH; |
67 | $atom{'H'}=$nH; |
66 | my $formula=$atom{'C'} > 0 ? 'C' : '' ; |
68 | my $formula=$atom{'C'} > 0 ? 'C' : '' ; |
67 | $formula .= $atom{'C'} if $atom{'C'} > 1; |
69 | $formula .= $atom{'C'} if $atom{'C'} > 1; |
68 | $formula .= 'H' if $atom{'H'} > 0; |
70 | $formula .= 'H' if $atom{'H'} > 0; |
Line 71... | Line 73... | ||
71 | for my $at (sort keys %atom){ |
73 | for my $at (sort keys %atom){ |
72 | next if (!(defined ($atom{$at})) || $atom{$at}==0 ); |
74 | next if (!(defined ($atom{$at})) || $atom{$at}==0 ); |
73 | next if ($at=~'C\b' || $at=~'H\b'); |
75 | next if ($at=~'C\b' || $at=~'H\b'); |
74 | $formula .= $atom{$at}==1? $at : $at . $atom{$at}; |
76 | $formula .= $atom{$at}==1? $at : $at . $atom{$at}; |
75 | } |
77 | } |
76 |
|
78 | print "$formula,[$nbhydrogen]"; |
77 | - | ||
78 | EOF |
79 | EOF |