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)