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| Rev | Author | Line No. | Line |
|---|---|---|---|
| 13403 | bpr | 1 | #!/bin/sh |
| 2 | |||
| 3 | exec perl <<'EOF' |
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| 4 | |||
| 5 | use strict "vars"; |
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| 6 | use warnings; |
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| 7 | |||
| 8 | push (@ARGV,split(' ', $ENV{'wims_exec_parm'})) if ($ENV{'wims_exec_parm'}); |
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| 9 | my ($file)=shift @ARGV; |
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| 10 | |||
| 11 | my @valence1=('Li','Na','K','F','Cl','Br','I','At'); |
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| 12 | my @valence2=('Be','Mg','Ca','Sr','Ba','O','Se','Te','Mn','Hg','Zn','Cu','S'); |
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| 13 | my @valence3=('B','Al','N','P','As','Fe'); |
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| 14 | my @valence4=('C','Si','Ge','Sn','A','Q'); |
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| 13418 | bpr | 15 | my @other=('H'); |
| 13403 | bpr | 16 | my ($nbatom, $nbbond); |
| 17 | my $cnt=1; my $nH=0; |
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| 18 | my %hash = (); |
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| 19 | my $hash = \%hash; |
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| 20 | my %atom = (); |
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| 21 | my $atom = \%atom; |
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| 22 | my $cntmax=10000; |
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| 23 | my @a=(); |
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| 24 | open(IN, "$file"); |
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| 25 | while(<IN>) { |
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| 26 | @a=split(" ", $_); |
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| 27 | if($cnt==4){ |
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| 28 | $nbatom=$a[0]; $nbbond=$a[1];$cntmax=4+$nbatom; |
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| 29 | }; |
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| 30 | if($cnt>4 && $cnt <= $cntmax) { |
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| 31 | $hash->{$cnt-4}{name}=$a[3]; |
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| 32 | if(!$atom->{$a[3]}) { $atom->{$a[3]}=1} else { $atom->{$a[3]} ++} |
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| 13418 | bpr | 33 | if ( grep { $_ eq $a[3] } @valence4 ){ $hash->{$cnt-4}{hydrogen}=4} |
| 34 | elsif ( grep { $_ eq $a[3] } @valence1 ){ $hash->{$cnt-4}{hydrogen}=1} |
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| 35 | elsif ( grep { $_ eq $a[3] } @valence2 ){ $hash->{$cnt-4}{hydrogen}=2} |
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| 36 | elsif ( grep { $_ eq $a[3] } @valence3 ){ $hash->{$cnt-4}{hydrogen}=3} |
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| 37 | elsif ( grep { $_ eq $a[3] } @other) {} |
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| 13403 | bpr | 38 | else { |
| 13418 | bpr | 39 | #die( "$a[3]") |
| 13403 | bpr | 40 | } |
| 41 | } |
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| 42 | if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) { |
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| 43 | if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) { |
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| 13418 | bpr | 44 | $hash->{$a[0]}{hydrogen}-= $a[2]; |
| 45 | $hash->{$a[1]}{hydrogen}-= $a[2] |
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| 13403 | bpr | 46 | } |
| 47 | } |
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| 48 | if ($_ =~s /M CHG//) { |
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| 49 | @a=split(" ", $_); |
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| 50 | my $cc=1; |
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| 51 | for my $ion (@a) { |
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| 52 | if ($cc%2==0) { |
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| 13418 | bpr | 53 | $hash->{$ion}{hydrogen} += $a[$cc]; |
| 13403 | bpr | 54 | } |
| 55 | $cc++; |
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| 56 | } |
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| 57 | }; |
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| 58 | $cnt ++; |
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| 59 | } |
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| 60 | close IN; |
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| 14144 | bpr | 61 | my $nbhydrogen=''; |
| 62 | for my $at (sort {$a<=>$b} keys %hash){ |
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| 63 | $hash{$at}{'hydrogen'}=0 if (!(defined $hash{$at}{'hydrogen'}) || $hash{$at}{'hydrogen'}<0); |
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| 64 | $nH = $nH+ $hash{$at}{'hydrogen'}; |
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| 65 | $nbhydrogen .= "$at,$hash->{$at}{name},$hash->{$at}{hydrogen}\n"; |
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| 13403 | bpr | 66 | } |
| 67 | $atom{'H'}=$nH; |
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| 68 | my $formula=$atom{'C'} > 0 ? 'C' : '' ; |
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| 69 | $formula .= $atom{'C'} if $atom{'C'} > 1; |
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| 70 | $formula .= 'H' if $atom{'H'} > 0; |
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| 71 | $formula .= $atom{'H'} if $atom{'H'} > 1; |
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| 72 | |||
| 73 | for my $at (sort keys %atom){ |
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| 74 | next if (!(defined ($atom{$at})) || $atom{$at}==0 ); |
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| 75 | next if ($at=~'C\b' || $at=~'H\b'); |
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| 13418 | bpr | 76 | $formula .= $atom{$at}==1? $at : $at . $atom{$at}; |
| 13403 | bpr | 77 | } |
| 14144 | bpr | 78 | print "$formula,[$nbhydrogen]"; |
| 13403 | bpr | 79 | EOF |