def testElementsAfter(self):
""" Test the elements after query function. """
process = KMCProcess.__new__(KMCProcess)
ref = ["123"]
process.__elements_after = ref
# Check by reference.
self.assertTrue( process.__elements_after == ref )
def testElementsBefore(self):
""" Test the elements before query function. """
process = KMCProcess.__new__(KMCProcess)
ref = ["123"]
process.__elements_before = ref
# Check by reference.
self.assertTrue( process.__elements_before == ref )
def testElementsAfter(self):
""" Test the elements after query function. """
process = KMCProcess.__new__(KMCProcess)
ref = ["123"]
process.__elements_after = ref
# Check by reference.
self.assertTrue(process.__elements_after == ref)
def testElementsBefore(self):
""" Test the elements before query function. """
process = KMCProcess.__new__(KMCProcess)
ref = ["123"]
process.__elements_before = ref
# Check by reference.
self.assertTrue(process.__elements_before == ref)
def testReconstructMoveVectors(self):
""" Test that the helper function to reconstruct move vectors works as intended. """
# Get an empty process.
process = KMCProcess.__new__(KMCProcess)
# Give it coordinate values.
coordinates = [[ 0.0, 0.0, 0.0],
[ 1.0, 2.0, 3.0],
[-1.0, 1.0, 5.0],
[ 8.0, 4.0, 7.0]]
process._coordinates = coordinates
# Give it element values.
process._elements_before = ["A","B","D","F"]
process._elements_after = ["A","F","D","B"]
move_vectors = process._KMCProcess__reconstructMoveVectors()
self.assertTrue( move_vectors is not None )
self.assertEqual( len(move_vectors), 2 )
self.assertEqual( move_vectors[0][0], 1 )
self.assertEqual( move_vectors[1][0], 3 )
ref_v1 = numpy.array([ 7., 2., 4.])
norm = numpy.linalg.norm(move_vectors[0][1] - ref_v1)
self.assertAlmostEqual( norm, 0.0, 10 )
ref_v2 = numpy.array([-7., -2., -4.])
norm = numpy.linalg.norm(move_vectors[1][1] - ref_v2)
self.assertAlmostEqual( norm, 0.0, 10 )
# Give it new element values.
process._elements_before = ["A","B","G","F"]
process._elements_after = ["A","F","D","B"]
move_vectors = process._KMCProcess__reconstructMoveVectors()
self.assertTrue( move_vectors is None )
def testReconstructMoveVectors(self):
""" Test that the helper function to reconstruct move vectors works as intended. """
# Get an empty process.
process = KMCProcess.__new__(KMCProcess)
# Give it coordinate values.
coordinates = [[ 0.0, 0.0, 0.0],
[ 1.0, 2.0, 3.0],
[-1.0, 1.0, 5.0],
[ 8.0, 4.0, 7.0]]
process._KMCProcess__coordinates = coordinates
# Give it element values.
process._KMCProcess__elements_before = ["A","B","D","F"]
process._KMCProcess__elements_after = ["A","F","D","B"]
move_vectors = process._KMCProcess__reconstructMoveVectors()
self.assertTrue( move_vectors is not None )
self.assertEqual( len(move_vectors), 2 )
self.assertEqual( move_vectors[0][0], 1 )
self.assertEqual( move_vectors[1][0], 3 )
ref_v1 = numpy.array([ 7., 2., 4.])
norm = numpy.linalg.norm(move_vectors[0][1] - ref_v1)
self.assertAlmostEqual( norm, 0.0, 10 )
ref_v2 = numpy.array([-7., -2., -4.])
norm = numpy.linalg.norm(move_vectors[1][1] - ref_v2)
self.assertAlmostEqual( norm, 0.0, 10 )
# Give it new element values.
process._KMCProcess__elements_before = ["A","B","G","F"]
process._KMCProcess__elements_after = ["A","F","D","B"]
move_vectors = process._KMCProcess__reconstructMoveVectors()
self.assertTrue( move_vectors is None )
