def test_find_all_mappings(self):
m = np.array([[0.1, 0.2, 0.3], [-0.1, 0.2, 0.7], [0.6, 0.9, 0.2]])
latt = Lattice(m)
op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, -1, 3], 40)
rot = op.rotation_matrix
scale = np.array([[0, 2, 0], [1, 1, 0], [0, 0, 1]])
latt2 = Lattice(np.dot(rot, np.dot(scale, m).T).T)
for (aligned_out, rot_out, scale_out) in latt.find_all_mappings(latt2):
self.assertArrayAlmostEqual(np.inner(latt2.matrix, rot_out),
aligned_out.matrix, 5)
self.assertArrayAlmostEqual(np.dot(scale_out, latt.matrix),
aligned_out.matrix)
self.assertArrayAlmostEqual(aligned_out.lengths_and_angles,
latt2.lengths_and_angles)
self.assertFalse(
np.allclose(aligned_out.lengths_and_angles,
latt.lengths_and_angles))
latt = Lattice.orthorhombic(9, 9, 5)
self.assertEqual(len(list(latt.find_all_mappings(latt))), 16)
#catch the singular matrix error
latt = Lattice.from_lengths_and_angles([1, 1, 1], [10, 10, 10])
for l, _, _ in latt.find_all_mappings(latt, ltol=0.05, atol=11):
self.assertTrue(isinstance(l, Lattice))
def test_find_all_mappings(self):
m = np.array([[0.1, 0.2, 0.3], [-0.1, 0.2, 0.7], [0.6, 0.9, 0.2]])
latt = Lattice(m)
op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, -1, 3], 40)
rot = op.rotation_matrix
scale = np.array([[0, 2, 0], [1, 1, 0], [0,0,1]])
latt2 = Lattice(np.dot(rot, np.dot(scale, m).T).T)
for (aligned_out, rot_out, scale_out) in latt.find_all_mappings(latt2):
self.assertArrayAlmostEqual(np.inner(latt2.matrix, rot_out),
aligned_out.matrix, 5)
self.assertArrayAlmostEqual(np.dot(scale_out, latt.matrix),
aligned_out.matrix)
self.assertArrayAlmostEqual(aligned_out.lengths_and_angles, latt2.lengths_and_angles)
self.assertFalse(np.allclose(aligned_out.lengths_and_angles,
latt.lengths_and_angles))
latt = Lattice.orthorhombic(9, 9, 5)
self.assertEqual(len(list(latt.find_all_mappings(latt))), 16)
#catch the singular matrix error
latt = Lattice.from_lengths_and_angles([1,1,1], [10,10,10])
for l, _, _ in latt.find_all_mappings(latt, ltol=0.05, atol=11):
self.assertTrue(isinstance(l, Lattice))
