def testLatticeMap(self):
""" Check that we can get a valid lattice map out. """
cell_vectors = [[2.3, 0.0, 0.0], [2.4, 3.0, 0.0], [0.0, 0.0, 11.8]]
basis_points = [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
unit_cell = KMCUnitCell(cell_vectors=cell_vectors,
basis_points=basis_points)
# Setup the repetitions.
nI = 2
nJ = 12
nK = 3
nB = 2
repetitions = (nI, nJ, nK)
periodic = (True, True, False)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
# Get the lattice map.
cpp_lattice_map = lattice._map()
# Check the type.
self.assertTrue(isinstance(cpp_lattice_map, Backend.LatticeMap))
# Get it again and check that we get the same instance.
cpp_lattice_map2 = lattice._map()
# Check the instance.
self.assertTrue(cpp_lattice_map == cpp_lattice_map2)
def testLatticeMap(self):
""" Make sure the lattice map we get correspond to the lattice we give. """
# Setup a valid KMCUnitCell.
unit_cell = KMCUnitCell(cell_vectors=numpy.array([[2.8, 0.0, 0.0],
[0.0, 3.2, 0.0],
[0.0, 0.5, 3.0]]),
basis_points=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5],
[0.25, 0.25, 0.75]])
# Setup the lattice.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=(4, 4, 1),
periodic=(True, True, False))
types = [
'a', 'a', 'a', 'a', 'b', 'b', 'a', 'a', 'a', 'b', 'b', 'b', 'b',
'b', 'a', 'a', 'b', 'a', 'b', 'b', 'b', 'a', 'b', 'a', 'b', 'a',
'a', 'a', 'b', 'b', 'b', 'b', 'b', 'b', 'b', 'b', 'a', 'a', 'a',
'a', 'b', 'b', 'b', 'b', 'a', 'b', 'b', 'a'
]
# Setup the configuration.
config = KMCConfiguration(lattice=lattice,
types=types,
possible_types=['a', 'c', 'b'])
# Get the lattice map.
cpp_lattice_map = config._latticeMap()
# Get the map from the lattice.
cpp_lattice_map_ref = lattice._map()
# Check that these two are references to the same underlying object.
self.assertTrue(cpp_lattice_map == cpp_lattice_map_ref)
def testLatticeMap(self):
""" Check that we can get a valid lattice map out. """
cell_vectors = [[2.3, 0.0, 0.0],
[2.4, 3.0, 0.0],
[0.0, 0.0, 11.8]]
basis_points = [[0.0, 0.0, 0.0],
[0.5, 0.5, 0.0]]
unit_cell = KMCUnitCell(cell_vectors=cell_vectors,
basis_points=basis_points)
# Setup the repetitions.
nI = 2
nJ = 12
nK = 3
nB = 2
repetitions = (nI,nJ,nK)
periodic = (True,True,False)
# Construct the KMCLattice object.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=repetitions,
periodic=periodic)
# Get the lattice map.
cpp_lattice_map = lattice._map()
# Check the type.
self.assertTrue(isinstance(cpp_lattice_map, Backend.LatticeMap))
# Get it again and check that we get the same instance.
cpp_lattice_map2 = lattice._map()
# Check the instance.
self.assertTrue(cpp_lattice_map == cpp_lattice_map2)
def testLatticeMap(self):
""" Make sure the lattice map we get correspond to the lattice we give. """
# Setup a valid KMCUnitCell.
unit_cell = KMCUnitCell(cell_vectors=numpy.array([[2.8,0.0,0.0],
[0.0,3.2,0.0],
[0.0,0.5,3.0]]),
basis_points=[[0.0,0.0,0.0],
[0.5,0.5,0.5],
[0.25,0.25,0.75]])
# Setup the lattice.
lattice = KMCLattice(unit_cell=unit_cell,
repetitions=(4,4,1),
periodic=(True,True,False))
types = ['a','a','a','a','b','b',
'a','a','a','b','b','b',
'b','b','a','a','b','a',
'b','b','b','a','b','a',
'b','a','a','a','b','b',
'b','b','b','b','b','b',
'a','a','a','a','b','b',
'b','b','a','b','b','a']
# Setup the configuration.
config = KMCConfiguration(lattice=lattice,
types=types,
possible_types=['a','c','b'])
# Get the lattice map.
cpp_lattice_map = config._latticeMap()
# Get the map from the lattice.
cpp_lattice_map_ref = lattice._map()
# Check that these two are references to the same underlying object.
self.assertTrue(cpp_lattice_map == cpp_lattice_map_ref)