def test_get_mask(self):
sm = StructureMatcher(comparator=ElementComparator())
l = Lattice.cubic(1)
s1 = Structure(l, ['Mg', 'Cu', 'Ag', 'Cu'], [[0]*3]*4)
s2 = Structure(l, ['Cu', 'Cu', 'Ag'], [[0]*3]*3)
result = [[True, False, True, False],
[True, False, True, False],
[True, True, False, True]]
m, inds, i = sm._get_mask(s1, s2, 1, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 2)
self.assertEqual(inds, [2])
#test supercell with match
result = [[1, 1, 0, 0, 1, 1, 0, 0],
[1, 1, 0, 0, 1, 1, 0, 0],
[1, 1, 1, 1, 0, 0, 1, 1]]
m, inds, i = sm._get_mask(s1, s2, 2, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 2)
self.assertTrue(np.allclose(inds, np.array([4])))
#test supercell without match
result = [[1, 1, 1, 1, 1, 1],
[0, 0, 0, 0, 1, 1],
[1, 1, 1, 1, 0, 0],
[0, 0, 0, 0, 1, 1]]
m, inds, i = sm._get_mask(s2, s1, 2, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 0)
self.assertTrue(np.allclose(inds, np.array([])))
#test s2_supercell
result = [[1, 1, 1], [1, 1, 1],
[0, 0, 1], [0, 0, 1],
[1, 1, 0], [1, 1, 0],
[0, 0, 1], [0, 0, 1]]
m, inds, i = sm._get_mask(s2, s1, 2, False)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 0)
self.assertTrue(np.allclose(inds, np.array([])))
#test for multiple translation indices
s1 = Structure(l, ['Cu', 'Ag', 'Cu', 'Ag', 'Ag'], [[0]*3]*5)
s2 = Structure(l, ['Ag', 'Cu', 'Ag'], [[0]*3]*3)
result = [[1, 0, 1, 0, 0],
[0, 1, 0, 1, 1],
[1, 0, 1, 0, 0]]
m, inds, i = sm._get_mask(s1, s2, 1, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 1)
self.assertTrue(np.allclose(inds, [0, 2]))
def test_get_mask(self):
sm = StructureMatcher(comparator=ElementComparator())
l = Lattice.cubic(1)
s1 = Structure(l, ['Mg', 'Cu', 'Ag', 'Cu'], [[0] * 3] * 4)
s2 = Structure(l, ['Cu', 'Cu', 'Ag'], [[0] * 3] * 3)
result = [[True, False, True, False],
[True, False, True, False],
[True, True, False, True]]
m, inds, i = sm._get_mask(s1, s2, 1, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 2)
self.assertEqual(inds, [2])
# test supercell with match
result = [[1, 1, 0, 0, 1, 1, 0, 0],
[1, 1, 0, 0, 1, 1, 0, 0],
[1, 1, 1, 1, 0, 0, 1, 1]]
m, inds, i = sm._get_mask(s1, s2, 2, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 2)
self.assertTrue(np.allclose(inds, np.array([4])))
# test supercell without match
result = [[1, 1, 1, 1, 1, 1],
[0, 0, 0, 0, 1, 1],
[1, 1, 1, 1, 0, 0],
[0, 0, 0, 0, 1, 1]]
m, inds, i = sm._get_mask(s2, s1, 2, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 0)
self.assertTrue(np.allclose(inds, np.array([])))
# test s2_supercell
result = [[1, 1, 1], [1, 1, 1],
[0, 0, 1], [0, 0, 1],
[1, 1, 0], [1, 1, 0],
[0, 0, 1], [0, 0, 1]]
m, inds, i = sm._get_mask(s2, s1, 2, False)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 0)
self.assertTrue(np.allclose(inds, np.array([])))
# test for multiple translation indices
s1 = Structure(l, ['Cu', 'Ag', 'Cu', 'Ag', 'Ag'], [[0] * 3] * 5)
s2 = Structure(l, ['Ag', 'Cu', 'Ag'], [[0] * 3] * 3)
result = [[1, 0, 1, 0, 0],
[0, 1, 0, 1, 1],
[1, 0, 1, 0, 0]]
m, inds, i = sm._get_mask(s1, s2, 1, True)
self.assertTrue(np.all(m == result))
self.assertTrue(i == 1)
self.assertTrue(np.allclose(inds, [0, 2]))
