src.easycrystallography.Structures
Phase
Phase
Bases: BaseObj
center: np.ndarray
property
writable
Get the center position
:return: center position :rtype: np.ndarray
extent: np.ndarray
property
writable
Get the current extent in unit cells
:return: current extent in unit cells :rtype: np.ndarray
add_atom(*args, **kwargs)
Add an atom to the crystal
all_orbits(extent=None, magnetic_only=False)
Generate all atomic positions from the atom array and symmetry operations over an extent.
:return: dictionary with keys of atom labels, containing numpy arrays of unique points in the extent (0, 0, 0) -> obj.extent :rtype: Dict[str, np.ndarray]
all_sites(extent=None)
Generate all atomic positions from the atom array and symmetry operations over an extent. :return: dictionary with keys of atom labels, containing numpy arrays of unique points in the extent (0, 0, 0) -> obj.extent :rtype: Dict[str, np.ndarray]
get_orbits(magnetic_only=False)
Generate all atomic positions from the atom array and symmetry operations over an extent.
:return: dictionary with keys of atom labels, containing numpy arrays of unique points in the extent (0, 0, 0) -> obj.extent :rtype: Dict[str, np.ndarray]
Phases
Bases: BaseCollection
__init__(name='phases', *args, interface=None, **kwargs)
Generate a collection of crystals.
:param name: Name of the crystals collection :type name: str :param args: objects to create the crystal :type args: *Phase