NAME
HackaMol::Roles::ReadYAMLRole - Read files with molecular information
VERSION
version 0.053
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
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
CONSUMES
AUTHOR
Demian Riccardi <demianriccardi@gmail.com>
COPYRIGHT AND LICENSE
This software is copyright (c) 2017 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.