def test_box_vectors(self): """Test the getter and setter for box_vectors""" topology = Topology() good_box_vectors = unit.Quantity(np.array([10, 20, 30]), unit.angstrom) bad_box_vectors = np.array([10, 20, 30 ]) # They're bad because they're unitless assert topology.box_vectors is None with self.assertRaises(ValueError) as context: topology.box_vectors = bad_box_vectors assert topology.box_vectors is None topology.box_vectors = good_box_vectors assert (topology.box_vectors == good_box_vectors).all()
def test_box_vectors(self): """Test the getter and setter for box_vectors""" topology = Topology() good_box_vectors = unit.Quantity(np.eye(3) * 20 * unit.angstrom) one_dim_vectors = unit.Quantity(np.ones(3) * 20 * unit.angstrom) bad_shape_vectors = unit.Quantity(np.ones(2) * 20 * unit.angstrom) bad_units_vectors = unit.Quantity(np.ones(3) * 20 * unit.year) unitless_vectors = np.array([10, 20, 30]) assert topology.box_vectors is None for bad_vectors in [ bad_shape_vectors, bad_units_vectors, unitless_vectors, ]: with self.assertRaises(InvalidBoxVectorsError): topology.box_vectors = bad_vectors assert topology.box_vectors is None for good_vectors in [good_box_vectors, one_dim_vectors]: topology.box_vectors = good_vectors assert (topology.box_vectors == good_vectors * np.eye(3)).all()