def test_geometric_center(self): """ Test the geometric center calculation. Reference coordinates were calculated with g_traj. The output of the program is available in test_resources/center.xvg. """ reference = (0.000216667, 0.00045, 5.00003e-05) resnames = ["C60"] path = os.path.join(REFDIR, "center.gro") lines = open(path).readlines() center = grw.geometric_center(lines, resnames) for ref, value in zip(reference, center): self.assertAlmostEqual(ref, value, PRECISION, ("Geometric center is wrong: " "{0} instead of {1}") .format(center, reference))
def test_geometric_center(self): """ Test the geometric center calculation. Reference coordinates were calculated with g_traj. The output of the program is available in test_resources/center.xvg. """ reference = (0.000216667, 0.00045, 5.00003e-05) resnames = ["C60"] path = os.path.join(REFDIR, "center.gro") lines = open(path).readlines() center = grw.geometric_center(lines, resnames) for ref, value in zip(reference, center): self.assertAlmostEqual(ref, value, PRECISION, ("Geometric center is wrong: " "{0} instead of {1}").format( center, reference))
def test_geometric_center(self): """ Test the geometric center calculation. Reference coordinates were calculated with g_traj. The output of the program is available in test_resources/center.xvg. """ reference = {"x": 0.000216667, "y": 0.00045, "z": 5.00003e-05} resids = [1] path = os.path.join(REFDIR, "center.gro") title, atoms, box = groIO.parse_file(path) center = grw.geometric_center(atoms, resids) for ref, value in zip(reference.values(), center[resids[0]].values()): self.assertAlmostEqual(ref, value, PRECISION, ("Geometric center is wrong: " "{0} instead of {1}").format( center, reference))
def test_geometric_center(self): """ Test the geometric center calculation. Reference coordinates were calculated with g_traj. The output of the program is available in test_resources/center.xvg. """ reference = {"x": 0.000216667, "y": 0.00045, "z": 5.00003e-05} resids = [1] path = os.path.join(REFDIR, "center.gro") title, atoms, box = groIO.parse_file(path) center = grw.geometric_center(atoms, resids) for ref, value in zip(reference.values(), center[resids[0]].values()): self.assertAlmostEqual(ref, value, PRECISION, ("Geometric center is wrong: " "{0} instead of {1}") .format(center, reference))