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:

Cartesian