def testScript(self):
""" Test that a script can be created. """
# Setup a unitcell.
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'])
# A first process.
coords = [[1.0,2.0,3.4],[1.1,1.2,1.3]]
types0 = ["A","B"]
types1 = ["B","A"]
rate_0_1 = 3.5
process_0 = KMCProcess(coords,
types0,
types1,
basis_sites=[0],
rate_constant=rate_0_1)
# A second process.
types0 = ["A","C"]
types1 = ["C","A"]
rate_0_1 = 1.5
process_1 = KMCProcess(coords,
types0,
types1,
basis_sites=[0],
rate_constant=rate_0_1)
# Construct the interactions object.
processes = [process_0, process_1]
interactions = KMCInteractions(processes)
# Construct the model.
model = KMCLatticeModel(config, interactions)
# Get the script.
script = model._script()
ref_script = """
# -----------------------------------------------------------------------------
# Unit cell
cell_vectors = [[ 2.800000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, 3.200000e+00, 0.000000e+00],
[ 0.000000e+00, 5.000000e-01, 3.000000e+00]]
basis_points = [[ 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 5.000000e-01, 5.000000e-01, 5.000000e-01],
[ 2.500000e-01, 2.500000e-01, 7.500000e-01]]
unit_cell = KMCUnitCell(
cell_vectors=cell_vectors,
basis_points=basis_points)
# -----------------------------------------------------------------------------
# Lattice
lattice = KMCLattice(
unit_cell=unit_cell,
repetitions=(4,4,1),
periodic=(True, True, False))
# -----------------------------------------------------------------------------
# Configuration
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']
possible_types = ['A','C','B']
configuration = KMCConfiguration(
lattice=lattice,
types=types,
possible_types=possible_types)
# -----------------------------------------------------------------------------
# Interactions
coordinates = [[ 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 1.000000e-01, -8.000000e-01, -2.100000e+00]]
elements_before = ['A','B']
elements_after = ['B','A']
move_vectors = [( 0,[ 1.000000e-01, -8.000000e-01, -2.100000e+00]),
( 1,[ -1.000000e-01, 8.000000e-01, 2.100000e+00])]
basis_sites = [0]
rate_constant = 3.500000e+00
process_0 = KMCProcess(
coordinates=coordinates,
elements_before=elements_before,
elements_after=elements_after,
move_vectors=move_vectors,
basis_sites=basis_sites,
rate_constant=rate_constant)
coordinates = [[ 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 1.000000e-01, -8.000000e-01, -2.100000e+00]]
elements_before = ['A','C']
elements_after = ['C','A']
move_vectors = [( 0,[ 1.000000e-01, -8.000000e-01, -2.100000e+00]),
( 1,[ -1.000000e-01, 8.000000e-01, 2.100000e+00])]
basis_sites = [0]
rate_constant = 1.500000e+00
process_1 = KMCProcess(
coordinates=coordinates,
elements_before=elements_before,
elements_after=elements_after,
move_vectors=move_vectors,
basis_sites=basis_sites,
rate_constant=rate_constant)
processes = [process_0,
process_1]
interactions = KMCInteractions(
processes=processes,
implicit_wildcards=True)
# -----------------------------------------------------------------------------
# Lattice model
model = KMCLatticeModel(
configuration=configuration,
interactions=interactions)
"""
self.assertEqual(script, ref_script)
# Get the script again, with a different variable name.
script = model._script(variable_name="my_model")
ref_script = """
# -----------------------------------------------------------------------------
# Unit cell
cell_vectors = [[ 2.800000e+00, 0.000000e+00, 0.000000e+00],
[ 0.000000e+00, 3.200000e+00, 0.000000e+00],
[ 0.000000e+00, 5.000000e-01, 3.000000e+00]]
basis_points = [[ 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 5.000000e-01, 5.000000e-01, 5.000000e-01],
[ 2.500000e-01, 2.500000e-01, 7.500000e-01]]
unit_cell = KMCUnitCell(
cell_vectors=cell_vectors,
basis_points=basis_points)
# -----------------------------------------------------------------------------
# Lattice
lattice = KMCLattice(
unit_cell=unit_cell,
repetitions=(4,4,1),
periodic=(True, True, False))
# -----------------------------------------------------------------------------
# Configuration
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']
possible_types = ['A','C','B']
configuration = KMCConfiguration(
lattice=lattice,
types=types,
possible_types=possible_types)
# -----------------------------------------------------------------------------
# Interactions
coordinates = [[ 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 1.000000e-01, -8.000000e-01, -2.100000e+00]]
elements_before = ['A','B']
elements_after = ['B','A']
move_vectors = [( 0,[ 1.000000e-01, -8.000000e-01, -2.100000e+00]),
( 1,[ -1.000000e-01, 8.000000e-01, 2.100000e+00])]
basis_sites = [0]
rate_constant = 3.500000e+00
process_0 = KMCProcess(
coordinates=coordinates,
elements_before=elements_before,
elements_after=elements_after,
move_vectors=move_vectors,
basis_sites=basis_sites,
rate_constant=rate_constant)
coordinates = [[ 0.000000e+00, 0.000000e+00, 0.000000e+00],
[ 1.000000e-01, -8.000000e-01, -2.100000e+00]]
elements_before = ['A','C']
elements_after = ['C','A']
move_vectors = [( 0,[ 1.000000e-01, -8.000000e-01, -2.100000e+00]),
( 1,[ -1.000000e-01, 8.000000e-01, 2.100000e+00])]
basis_sites = [0]
rate_constant = 1.500000e+00
process_1 = KMCProcess(
coordinates=coordinates,
elements_before=elements_before,
elements_after=elements_after,
move_vectors=move_vectors,
basis_sites=basis_sites,
rate_constant=rate_constant)
processes = [process_0,
process_1]
interactions = KMCInteractions(
processes=processes,
implicit_wildcards=True)
# -----------------------------------------------------------------------------
# Lattice model
my_model = KMCLatticeModel(
configuration=configuration,
interactions=interactions)
"""
# Check.
self.assertEqual(script, ref_script)
