mstk.topology.Zmat

class mstk.topology.Zmat(file, **kwargs)

Generate Topology from ZMAT file.

All of the atoms are assumed to be in the same molecule. The first line is treated as the name of the molecule. The positions will be generated from Z-matrix, with the algorithm copied from fftool of Agilio Padua. The first column is treated as atom type.

Parameters:

  • file (str) –

  • kwargs (dict) – Ignored

topology
Type:

Topology

Examples

>>> zmat = Zmat('input.zmat')
>>> topology = zmat.topology

Methods

__init__(file, **kwargs)