chemcoord.Zmat.__init__

Zmat.__init__(frame, metadata=None, _metadata=None)

How to initialize a Zmat instance.

Parameters:

• init (pd.DataFrame) – A Dataframe with at least the columns ['atom', 'b', 'bond', 'a', 'angle', 'd', 'dihedral']. Where 'atom' is a string for the elementsymbol.
• order_of_definition (list like) – Specify in which order the Zmatrix is defined. If None it just uses self.index.

Returns:

A new zmat instance.

Return type:

Zmat