Source code for ase.cluster.cubic

"""
Function-like objects that creates cubic clusters.
"""

import numpy as np

from ase.cluster.factory import ClusterFactory
from ase.data import reference_states as _refstate


class SimpleCubicFactory(ClusterFactory):
    spacegroup = 221

    xtal_name = 'sc'

    def get_lattice_constant(self):
        "Get the lattice constant of an element with cubic crystal structure."
        symmetry = _refstate[self.atomic_numbers[0]]['symmetry']
        if symmetry != self.xtal_name:
            raise ValueError(
                f'Cannot guess the {self.xtal_name} '
                + 'lattice constant of an element with crystal '
                + f'structure {symmetry}.'
            )
        return _refstate[self.atomic_numbers[0]]['a']

    def set_basis(self):
        a = self.lattice_constant
        if not isinstance(a, (int, float)):
            raise ValueError(
                f'Improper lattice constant for {self.xtal_name} crystal.'
            )

        self.lattice_basis = np.array(
            [[a, 0.0, 0.0], [0.0, a, 0.0], [0.0, 0.0, a]]
        )

        self.resiproc_basis = self.get_resiproc_basis(self.lattice_basis)


SimpleCubic = SimpleCubicFactory()


class BodyCenteredCubicFactory(SimpleCubicFactory):
    spacegroup = 229

    xtal_name = 'bcc'

    atomic_basis = np.array([[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]])


BodyCenteredCubic = BodyCenteredCubicFactory()




class FaceCenteredCubicFactory(SimpleCubicFactory):
    """
    Class to create FCC atom clusters.

    Examples
    --------

    This example sets up a nanoparticle of copper in the FCC crystal structure,
    by specifying 6 layers in the (100) directions, 9 in the (110) directions
    and 5 in the (111) directions::

    >>> from ase.cluster.cubic import FaceCenteredCubic

    >>> surfaces = [(1, 0, 0), (1, 1, 0), (1, 1, 1)]
    >>> layers = [6, 9, 5]
    >>> lc = 3.61000
    >>> atoms = FaceCenteredCubic('Cu', surfaces, layers, latticeconstant=lc)
    """

    spacegroup = 225

    xtal_name = 'fcc'

    atomic_basis = np.array(
        [[0.0, 0.0, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
    )



FaceCenteredCubic = FaceCenteredCubicFactory()