location

Cartesian.location(indexlist=None)[source]

Returns the location of an atom.

You can pass an indexlist or an index.

Parameters:
  • frame (pd.dataframe) –
  • indexlist (list) – If indexlist is None, the complete index is used.
Returns:

A matrix of 3D rowvectors of the location of the atoms specified by indexlist. In the case of one index given a 3D vector is returned one index.
Return type:

np.array