chemcoord.Cartesian.__init__
- Cartesian.__init__(frame=None, atoms=None, coords=None, index=None, metadata=None, _metadata=None)
How to initialize a Cartesian instance.
- Parameters:
frame (pd.DataFrame) – A Dataframe with at least the columns
['atom', 'x', 'y', 'z']
. Where'atom'
is a string for the elementsymbol.atoms (sequence) – A list of strings. (Elementsymbols)
coords (sequence) – A
n_atoms * 3
array containg the positions of the atoms. Note that atoms and coords are mutually exclusive to frame. Besides atoms and coords have to be both either None or not None.
- Returns:
A new cartesian instance.
- Return type: