NAME

HackaMol::Roles::ReadZmatRole - Read files with molecular information

VERSION

version 0.021

SYNOPSIS

my @atoms = HackaMol->new
                    ->read_zmat_atoms("some.zmat");

DESCRIPTION

The HackaMol::Roles::ReadZmatRole provides read_zmat_atoms for the flexible reading of Z-matrix files. It supports inline cartesian coordinates and variables as in the following example:

N 0 -12.781 3.620 15.274 C 0 -11.976 4.652 15.944 C 0 -12.722 6.019 15.985 O 0 -13.133 6.378 14.897 C 2 CBCA 3 CBCAC 4 CBCACO C 5 CBCA 2 CBCAC 3 CG1CBCAC C 5 CBCA 2 CBCAC 3 CG2CBCAC CBCA = 1.54 CBCA = 1.54 CBCA = 1.54 CBCAC = 113.4 CBCACO = 71.85 CG1CBCAC = 54. CG2CBCAC = 180.

METHODS

read_zmat_atoms

One argument: the filename Returns a list of HackaMol::Atom objects.

SEE ALSO

• HackaMol

• HackaMol::Atom

• HackaMol::Roles::MolReadRole

• Protein Data Bank

CONSUMES

• HackaMol::Roles::NERFRole

AUTHOR

Demian Riccardi <demianriccardi@gmail.com>

COPYRIGHT AND LICENSE

This software is copyright (c) 2015 by Demian Riccardi.

This is free software; you can redistribute it and/or modify it under the same terms as the Perl 5 programming language system itself.