Skip to content

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