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#!/usr/local/bin/perl

# Jan Labanowski, OSC, 1994
#  This program exacts the last cartesian coordinates from the
#  GAMESS output file and produces an XYZ file suitable for
#  viewing the molecule under X with xmol program from MSC.

#  First line shows the location of perl (usually: /usr/local/bin/perl)
#  On the OSC Cray it is #!/loclib/bin/perl
#  remember to use chmod 700 gauss2aces.perl (i.e., set x bit)

#  USAGE:
#  gamess2xyz.perl < filename.out > filename.xyz
#

# You must continue this table if you want atoms higher than Ar
@atom_symbols = ("X",  "H",  "He",
                "Li", "Be", "B",  "C",  "N",  "O",  "F",  "Ne",
                "Na", "Mg", "Al", "Si", "P",  "S",  "Cl", "Ar");

$n_atoms = 0;
$run_title = "XYZ cartesian coordinates";
while ($line = ) {
  chop($line);
  if($line =~ /RUN TITLE/) {
    $line = ;
    $run_title = ;
    chop($run_title);
    $run_title =~ s/^\s+//;
    $run_title =~ s/\s+$//;
    next;
    }
  if($line =~ /CHARGE         X                   Y                   Z/) {
    $n_atoms = 0;
    while($line = ) {
      chop($line);
      if($line =~ /\S/) {
        $n_atoms++;
        $line =~ s/^\s+//;
        @entries = split(/\s+/,$line);
        $at_number = int($entries[1]);
        $symbol[$n_atoms] = $atom_symbols[$at_number];
        $x[$n_atoms] = 0.529177249*$entries[2];
        $y[$n_atoms] = 0.529177249*$entries[3];
        $z[$n_atoms] = 0.529177249*$entries[4];
        }
      else {
        last;
        }
      }
    }
  }

printf STDOUT "%d\n", $n_atoms;
print STDOUT $run_title, "\n";
for($i = 1; $i <= $n_atoms; $i++) {
  printf STDOUT "%-5s %16.7f %16.7f %16.7f\n", 
         $symbol[$i], $x[$i], $y[$i], $z[$i];
  }


      
    
    
Modified: Sun Feb 6 17:00:00 1994 GMT
Page accessed 6025 times since Sat Apr 17 21:22:59 1999 GMT