__init__

Zmat.__init__(init)

How to initialize a Zmat instance.

Parameters:init (pd.DataFrame) – A Dataframe with at least the columns ['atom', 'bond_with', 'bond', 'angle_with', 'angle', 'dihedral_with', 'dihedral']. Where 'atom' is a string for the elementsymbol. Returns:A new zmat instance. Return type:Zmat