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 usesself.index
.
- Returns:
A new zmat instance.
- Return type: