import numpy as np from . import Rotation class LatticeFamily(): def __init__(self,family): """ Symmetry-related operations for crystal families. Parameters ---------- family : {'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic'} Name of the crystal family. """ if family not in self._immutable.keys(): raise KeyError(f'invalid lattice family "{family}"') self.family = family @property def symmetry_operations(self): """Symmetry operations as Rotations.""" return Rotation.from_quaternion(self._symmetry_operations[self.family],accept_homomorph=True) @property def immutable(self): """Return immutable parameters lattice parameters.""" return self._immutable[self.family] @property def basis(self): """ Corners of the standard triangle. Not yet defined for monoclinic. References ---------- Bases are computed from >>> basis = { ... 'cubic' : np.linalg.inv(np.array([[0.,0.,1.], # direction of red ... [1.,0.,1.]/np.sqrt(2.), # green ... [1.,1.,1.]/np.sqrt(3.)]).T), # blue ... 'hexagonal' : np.linalg.inv(np.array([[0.,0.,1.], # direction of red ... [1.,0.,0.], # green ... [np.sqrt(3.),1.,0.]/np.sqrt(4.)]).T), # blue ... 'tetragonal' : np.linalg.inv(np.array([[0.,0.,1.], # direction of red ... [1.,0.,0.], # green ... [1.,1.,0.]/np.sqrt(2.)]).T), # blue ... 'orthorhombic': np.linalg.inv(np.array([[0.,0.,1.], # direction of red ... [1.,0.,0.], # green ... [0.,1.,0.]]).T), # blue ... } """ return self._basis.get(self.family,None) _symmetry_operations = { 'cubic': [ [ 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0 ], [ 0.0, 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2) ], [ 0.0, 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2) ], [ 0.0, 0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2) ], [ 0.0, 0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2) ], [ 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ], [ 0.0, -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ], [ 0.5, 0.5, 0.5, 0.5 ], [-0.5, 0.5, 0.5, 0.5 ], [-0.5, 0.5, 0.5, -0.5 ], [-0.5, 0.5, -0.5, 0.5 ], [-0.5, -0.5, 0.5, 0.5 ], [-0.5, -0.5, 0.5, -0.5 ], [-0.5, -0.5, -0.5, 0.5 ], [-0.5, 0.5, -0.5, -0.5 ], [-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [-0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2), 0.0 ], [-0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2), 0.0 ], [-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ], [-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ], ], 'hexagonal': [ [ 1.0, 0.0, 0.0, 0.0 ], [-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ], [ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ], [ 0.0, 0.0, 0.0, 1.0 ], [-0.5, 0.0, 0.0, 0.5*np.sqrt(3) ], [-0.5*np.sqrt(3), 0.0, 0.0, 0.5 ], [ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, -0.5*np.sqrt(3), 0.5, 0.0 ], [ 0.0, 0.5, -0.5*np.sqrt(3), 0.0 ], [ 0.0, 0.0, 1.0, 0.0 ], [ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ], [ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ], ], 'tetragonal': [ [ 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0 ], [ 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ], [ 0.0, -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ], [ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], ], 'orthorhombic': [ [ 1.0,0.0,0.0,0.0 ], [ 0.0,1.0,0.0,0.0 ], [ 0.0,0.0,1.0,0.0 ], [ 0.0,0.0,0.0,1.0 ], ], 'monoclinic': [ [ 1.0,0.0,0.0,0.0 ], [ 0.0,0.0,1.0,0.0 ], ], 'triclinic': [ [ 1.0,0.0,0.0,0.0 ], ]} _immutable = { 'cubic': { 'b': 1.0, 'c': 1.0, 'alpha': np.pi/2., 'beta': np.pi/2., 'gamma': np.pi/2., }, 'hexagonal': { 'b': 1.0, 'alpha': np.pi/2., 'beta': np.pi/2., 'gamma': 2.*np.pi/3., }, 'tetragonal': { 'b': 1.0, 'alpha': np.pi/2., 'beta': np.pi/2., 'gamma': np.pi/2., }, 'orthorhombic': { 'alpha': np.pi/2., 'beta': np.pi/2., 'gamma': np.pi/2., }, 'monoclinic': { 'alpha': np.pi/2., 'gamma': np.pi/2., }, 'triclinic': {} } _basis = { 'cubic': {'improper':np.array([ [-1. , 0. , 1. ], [ np.sqrt(2.) , -np.sqrt(2.) , 0. ], [ 0. , np.sqrt(3.) , 0. ] ]), 'proper':np.array([ [ 0. , -1. , 1. ], [-np.sqrt(2.) , np.sqrt(2.) , 0. ], [ np.sqrt(3.) , 0. , 0. ] ]), }, 'hexagonal': {'improper':np.array([ [ 0. , 0. , 1. ], [ 1. , -np.sqrt(3.) , 0. ], [ 0. , 2. , 0. ] ]), 'proper':np.array([ [ 0. , 0. , 1. ], [-1. , np.sqrt(3.) , 0. ], [ np.sqrt(3.) , -1. , 0. ] ]), }, 'tetragonal': {'improper':np.array([ [ 0. , 0. , 1. ], [ 1. , -1. , 0. ], [ 0. , np.sqrt(2.) , 0. ] ]), 'proper':np.array([ [ 0. , 0. , 1. ], [-1. , 1. , 0. ], [ np.sqrt(2.) , 0. , 0. ] ]), }, 'orthorhombic': {'improper':np.array([ [ 0., 0., 1.], [ 1., 0., 0.], [ 0., 1., 0.] ]), 'proper':np.array([ [ 0., 0., 1.], [-1., 0., 0.], [ 0., 1., 0.] ]), }}