radtools.Crystal.get_atom#

method

Crystal.get_atom(name, index=None, return_all=False)[source]#

Return atom object of the crystal.

Parameters:

namestr: Name of the atom. In general not unique. If name contains "__", then it is split into name and index.
indexint, optional: Index of the atom.
return_allbool, default False: Whether to return the list of non-unique matches or raise an ValueError.

Returns:

atomAtom or list: If only one atom is found, then Atom object is returned. If several atoms are found and return_all is True, then list of Atom objects is returned.

Raises:

ValueError: If no match is found or the match is not unique and return_all is False.

Notes

index in combination with name is supposed to be a unique value, however it uniqueness is not strictly checked, pay attention in custom cases.