__init__¶
-
Zmat.
__init__
(init)[source]¶ 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