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()
