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Rev 13403 Rev 13418
Line 10... Line 10...
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my @valence1=('Li','Na','K','F','Cl','Br','I','At');
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my @valence1=('Li','Na','K','F','Cl','Br','I','At');
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my @valence2=('Be','Mg','Ca','Sr','Ba','O','Se','Te','Mn','Hg','Zn','Cu','S');
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my @valence2=('Be','Mg','Ca','Sr','Ba','O','Se','Te','Mn','Hg','Zn','Cu','S');
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my @valence3=('B','Al','N','P','As','Fe');
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my @valence3=('B','Al','N','P','As','Fe');
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my @valence4=('C','Si','Ge','Sn','A','Q');
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my @valence4=('C','Si','Ge','Sn','A','Q');
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 - 
 
- 
 
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my @other=('H');
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my ($nbatom, $nbbond);
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my ($nbatom, $nbbond);
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my $cnt=1; my $nH=0;
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my $cnt=1; my $nH=0;
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my %hash = ();
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my %hash = ();
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my $hash = \%hash;
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my $hash = \%hash;
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my %atom = ();
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my %atom = ();
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    $nbatom=$a[0]; $nbbond=$a[1];$cntmax=4+$nbatom;
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    $nbatom=$a[0]; $nbbond=$a[1];$cntmax=4+$nbatom;
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  };
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  };
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  if($cnt>4 && $cnt <= $cntmax) {
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  if($cnt>4 && $cnt <= $cntmax) {
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    $hash->{$cnt-4}{name}=$a[3];
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    $hash->{$cnt-4}{name}=$a[3];
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    if(!$atom->{$a[3]}) { $atom->{$a[3]}=1} else { $atom->{$a[3]} ++}
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    if(!$atom->{$a[3]}) { $atom->{$a[3]}=1} else { $atom->{$a[3]} ++}
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    if ( grep { $_ eq $a[3] } @valence4 ){ $hash->{$cnt-4}{valence}=4}
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    if ( grep { $_ eq $a[3] } @valence4 ){ $hash->{$cnt-4}{hydrogen}=4}
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    elsif ( grep { $_ eq $a[3] } @valence1 ){ $hash->{$cnt-4}{valence}=1}
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    elsif ( grep { $_ eq $a[3] } @valence1 ){ $hash->{$cnt-4}{hydrogen}=1}
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    elsif ( grep { $_ eq $a[3] } @valence2 ){ $hash->{$cnt-4}{valence}=2}
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    elsif ( grep { $_ eq $a[3] } @valence2 ){ $hash->{$cnt-4}{hydrogen}=2}
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    elsif ( grep { $_ eq $a[3] } @valence3 ){ $hash->{$cnt-4}{valence}=3}
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    elsif ( grep { $_ eq $a[3] } @valence3 ){ $hash->{$cnt-4}{hydrogen}=3}
- 
 
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    elsif ( grep { $_ eq $a[3] } @other) {}
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    else {
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    else {
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    #die( "$a[3]");
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    #die( "$a[3]")
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    }
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    }
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  }
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  }
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  if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
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  if ($cnt > $cntmax && $cnt <= $cntmax + $nbbond) {
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    if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
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    if (!($hash->{$a[0]}{name} =~ /H\b/) && !($hash->{$a[1]}{name} =~ /H\b/)) {
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      if(!(defined $hash->{$a[0]}{hydrogen})) {
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      $hash->{$a[0]}{hydrogen}-= $a[2];
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        $hash->{$a[0]}{hydrogen}=$hash->{$a[0]}{valence}-$a[2];
 - 
 
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    } else {
 - 
 
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        $hash->{$a[0]}{hydrogen}-= $a[2]
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      $hash->{$a[1]}{hydrogen}-= $a[2]
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    }
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    }
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      if(!(defined $hash->{$a[1]}{hydrogen})) {
 - 
 
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        $hash->{$a[1]}{hydrogen}=$hash->{$a[1]}{valence}-$a[2]
 - 
 
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    } else {
 - 
 
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        $hash->{$a[1]}{hydrogen} -= $a[2]
 - 
 
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    }
 - 
 
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  }
 - 
 
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  }
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  }
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  if ($_ =~s /M  CHG//) {
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  if ($_ =~s /M  CHG//) {
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    @a=split(" ", $_);
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    @a=split(" ", $_);
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    my $cc=1;
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    my $cc=1;
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    for my $ion (@a) {
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    for my $ion (@a) {
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      if ($cc%2==0) {
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      if ($cc%2==0) {
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        $hash->{$ion}{hydrogen} += $a[$cc]
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        $hash->{$ion}{hydrogen} += $a[$cc];
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      }
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      }
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      $cc++;
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      $cc++;
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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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  $cnt ++;
Line 76... Line 69...
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$formula .= $atom{'H'} if $atom{'H'} > 1;
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$formula .= $atom{'H'} if $atom{'H'} > 1;
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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 . "\n";
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EOF
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EOF