def testConstructionBuckets(self):
""" Test that the KMCInteractions class can be constructed. """
# A first process.
coords = [[1.0,2.0,3.4],[12.0,13.0,-1.0],[1.1,1.2,1.3]]
minimum_match = ["A","*","B"]
update = [[(-1,"A"), (1, "B")],"*",[(1,"A"), (-1, "B")]]
rate_0_1 = 3.5
process_0 = KMCBucketProcess(coordinates=coords,
minimum_match=minimum_match,
update=update,
basis_sites=[0,1,3],
rate_constant=rate_0_1)
# A second process.
coords = [[1.0,2.0,3.4],[12.0,13.0,-1.0],[1.1,1.2,1.3]]
minimum_match = ["A","*","C"]
update = [[(-1,"A"), (1, "C")],"*",[(1,"A"), (-1, "C")]]
rate_0_1 = 1.5
process_1 = KMCBucketProcess(coordinates=coords,
minimum_match=minimum_match,
update=update,
basis_sites=[0,1,3],
rate_constant=rate_0_1)
processes = [process_0, process_1]
# Construct the interactions object.
kmc_interactions = KMCInteractions(processes=processes)
# Check the default implicit wildcard.
self.assertTrue( kmc_interactions.implicitWildcards() )
# Construct again with non default value.
kmc_interactions = KMCInteractions(processes=processes,
implicit_wildcards=False)
# Check the wildcard again.
self.assertFalse( kmc_interactions.implicitWildcards() )
# Check the processes stored on the object.
stored_processes = kmc_interactions._KMCInteractions__processes
# Checks that the address is the same.
self.assertTrue(stored_processes == processes)
def testConstructionBuckets(self):
""" Test that the KMCInteractions class can be constructed. """
# A first process.
coords = [[1.0, 2.0, 3.4], [12.0, 13.0, -1.0], [1.1, 1.2, 1.3]]
minimum_match = ["A", "*", "B"]
update = [[(-1, "A"), (1, "B")], "*", [(1, "A"), (-1, "B")]]
rate_0_1 = 3.5
process_0 = KMCBucketProcess(coordinates=coords,
minimum_match=minimum_match,
update=update,
basis_sites=[0, 1, 3],
rate_constant=rate_0_1)
# A second process.
coords = [[1.0, 2.0, 3.4], [12.0, 13.0, -1.0], [1.1, 1.2, 1.3]]
minimum_match = ["A", "*", "C"]
update = [[(-1, "A"), (1, "C")], "*", [(1, "A"), (-1, "C")]]
rate_0_1 = 1.5
process_1 = KMCBucketProcess(coordinates=coords,
minimum_match=minimum_match,
update=update,
basis_sites=[0, 1, 3],
rate_constant=rate_0_1)
processes = [process_0, process_1]
# Construct the interactions object.
kmc_interactions = KMCInteractions(processes=processes)
# Check the default implicit wildcard.
self.assertTrue(kmc_interactions.implicitWildcards())
# Construct again with non default value.
kmc_interactions = KMCInteractions(processes=processes,
implicit_wildcards=False)
# Check the wildcard again.
self.assertFalse(kmc_interactions.implicitWildcards())
# Check the processes stored on the object.
stored_processes = kmc_interactions._KMCInteractions__processes
# Checks that the address is the same.
self.assertTrue(stored_processes == processes)
def testConstruction(self):
""" Test that the KMCInteractions class can be constructed. """
# A first process.
coords = [[1.0, 2.0, 3.4], [12.0, 13.0, -1.0], [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, 1, 3],
rate_constant=rate_0_1)
# A second process.
coords = [[1.0, 2.0, 3.4], [1.1, 1.2, 1.3]]
types0 = ["A", "C"]
types1 = ["C", "A"]
rate_0_1 = 1.5
process_1 = KMCProcess(coords,
types0,
types1,
basis_sites=[0, 1, 3],
rate_constant=rate_0_1)
processes = [process_0, process_1]
# Construct the interactions object.
kmc_interactions = KMCInteractions(processes=processes)
# Check the default implicit wildcard.
self.assertTrue(kmc_interactions.implicitWildcards())
# Construct again with non default value.
kmc_interactions = KMCInteractions(processes=processes,
implicit_wildcards=False)
# Check the wildcard again.
self.assertFalse(kmc_interactions.implicitWildcards())
# Check the processes stored on the object.
stored_processes = kmc_interactions._KMCInteractions__processes
# Checks that the address is the same.
self.assertTrue(stored_processes == processes)
def testConstruction(self):
""" Test that the KMCInteractions class can be constructed. """
# A first process.
coords = [[1.0,2.0,3.4],[12.0,13.0,-1.0],[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=[0,1,3], rate_constant=rate_0_1)
# A second process.
coords = [[1.0,2.0,3.4],[1.1,1.2,1.3]]
types0 = ["A","C"]
types1 = ["C","A"]
rate_0_1 = 1.5
process_1 = KMCProcess(coords, types0, types1, basis_sites=[0,1,3], rate_constant=rate_0_1)
processes = [process_0, process_1]
# Construct the interactions object.
kmc_interactions = KMCInteractions(processes=processes)
# Check the default implicit wildcard.
self.assertTrue( kmc_interactions.implicitWildcards() )
# Construct again with non default value.
kmc_interactions = KMCInteractions(processes=processes,
implicit_wildcards=False)
# Check the wildcard again.
self.assertFalse( kmc_interactions.implicitWildcards() )
# Check the processes stored on the object.
stored_processes = kmc_interactions._KMCInteractions__processes
# Checks that the address is the same.
self.assertTrue(stored_processes == processes)
