++ed by:
MARIOROY

1 PAUSE user

Demian Riccardi
and 1 contributors

NAME

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

VERSION

version 0.040

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.