NAME

Chemistry::File::Mopac - MOPAC 6 input file reader

SYNOPSIS

use Chemistry::File::Mopac;

my $mol = Chemistry::Mol->read('file.mop');

DESCRIPTION

This module reads MOPAC 6 input files. It can handle both internal coordinates and cartesian coordinates. It also extracts molecules from summary files, defined as those files that match /SUMMARY OF/ in the third line. Perhaps a future version will extract additional information such as the energy and dipole from the summary file.

This module registers the mop format with Chemistry::Mol. For detection purposes, it assumes that filenames ending in .mop or .zt have the Mopac format, as well as files whose first line matches /am1|pm3|mndo|mdg|pdg/i (this may change in the future).

When the module reads an input file into $mol, it puts the keywords (usually the first line of the file) in $mol->attr("mopac/keywords"), the comments (usually everything else on the first three lines) in $mol->attr("mopac/comments"), and the internal coordinates for each atom in $atom->attr("internal_coords"). This part of the interface is not entirely stable, as it is likely that the next version of Chemistry::Atom will include explicit support for internal coordinates.

VERSION

0.10

SEE ALSO

Chemistry::Mol, Chemistry::File, http://www.perlmol.org/.

AUTHOR

Ivan Tubert-Brohman <itub@cpan.org>

COPYRIGHT

Copyright (c) 2004 Ivan Tubert. All rights reserved. This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.