def test_rmsd_to_offset_ordered(self):
cs1 = LineSegmentStorage(["s0", "s1", "s2"])
cs2 = LineSegmentStorage(["s0", "s1", "s2"])
cs1["s0"] = [0, 0, 0.], [0, 0, 3.]
cs1["s1"] = [1, 1, 3.], [1, -1, -3.]
cs1["s2"] = [0., 0., 0.], [1, -1, -3.]
cs2["s0"] = [0, 0, 1.], [0, 0, 4.]
cs2["s1"] = [1, 1, 4.], [1, -1, -2.]
cs2["s2"] = [0., 0., 1.], [1, -1, -2.]
self.assertAlmostEqual(cs1.rmsd_to(cs2), 0)
self.assertAlmostEqual(cs2.rmsd_to(cs1), 0)
def test_rmsd_to_deviating(self):
cs1 = LineSegmentStorage(["s0", "s1", "s2", "s3"])
cs2 = LineSegmentStorage(["s2", "s0", "s3", "s1"])
cs1["s0"] = [0, 0, 0.], [0, 0, 3.]
cs1["s1"] = [1, 1, 3.], [1, -1, -3.]
cs1["s2"] = [0., 0., 0.], [1, -1, -3.]
cs1["s3"] = [0., 10., 0.], [1, -1, -3.]
cs2["s0"] = [0, 0, 3.], [0, 0, 0.]
cs2["s1"] = [1, -1, -3.], [1, 1, 3.]
cs2["s2"] = [-1., -1., -3.], [0, 0, 0.]
cs2["s3"] = [0., 5., 0.], [1, -1, -3.]
self.assertGreater(cs1.rmsd_to(cs2), 1)
self.assertLess(cs1.rmsd_to(cs2), 5)
def test_rmsd_to_is_a_symmetric_relation(self):
cs1 = LineSegmentStorage(["s0", "m3", "s1", "i0", "s2"])
cs2 = LineSegmentStorage(["s0", "s1", "s2", "i0", "m3"])
for r in range(RANDOM_REPETITIONS):
cs1["s0"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs1["s1"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs1["s2"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs1["i0"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs1["m3"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs2["s0"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs2["s1"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs2["s2"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs2["i0"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs2["m3"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
self.assertAlmostEqual(cs1.rmsd_to(cs2), cs2.rmsd_to(cs1))
def test_rmsd_to_self(self):
cs1 = LineSegmentStorage(["s0", "s1", "s2"])
for r in range(RANDOM_REPETITIONS):
cs1["s0"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs1["s1"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
cs1["s2"] = [rand(), rand(), rand()], [rand(), rand(), rand()]
self.assertAlmostEqual(cs1.rmsd_to(cs1), 0)
def test_rmsd_to_rotated_ordered_unordered(self):
cs1 = LineSegmentStorage(["s0", "s1", "s2"])
cs2 = LineSegmentStorage(["s2", "s0", "s1"])
cs1["s0"] = [0, 0, 0.], [0, 0, 3.]
cs1["s1"] = [1, 1, 3.], [1, -1, -3.]
cs1["s2"] = [0., 0., 0.], [1, -1, -3.]
cs_temp = copy.deepcopy(cs1)
cs_temp.rotate(
np.array([[1, 0, 0], [0, cos(1.2), -sin(1.2)], [0, sin(1.2), cos(1.2)]]))
self.assertAlmostEqual(cs1.rmsd_to(cs_temp), 0)
cs2["s0"] = cs_temp["s0"]
cs2["s1"] = cs_temp["s1"]
cs2["s2"] = cs_temp["s2"]
self.assertAlmostEqual(cs1.rmsd_to(cs2), 0)