def test_set_details(self):
xyz = np.array([[1.0, 1.0]])
vel = np.array([[2.0, 2.0]])
snap = ExternalMDSnapshot(file_name='bar', file_position=0)
snap.set_details(xyz=xyz, velocities=vel, box_vectors=self.box)
np.testing.assert_array_equal(snap._xyz, xyz)
np.testing.assert_array_equal(snap._velocities, vel)
np.testing.assert_array_equal(snap._box_vectors, self.box)
def test_load_details_indexerror(self):
engine = ErrorMockEngine(self.engine.sequences)
snap = ExternalMDSnapshot(file_name='foo',
file_position=0,
engine=engine)
snap.load_details()
np.testing.assert_array_equal(snap._xyz, np.array([[0.0, 0.0]]))
np.testing.assert_array_equal(snap._velocities, self.vel)
np.testing.assert_array_equal(snap._box_vectors, self.box)
def setup(self):
self.box = np.array([[1.0, 0.0], [0.0, 1.0]])
self.vel = np.array([[1.0, 0.0]])
self.engine = MockEngine(sequences={
'foo': [(np.array([[0.0, 0.0]]), self.vel, self.box),
(np.array([[0.1, 0.0]]), self.vel, self.box),
(np.array([[0.2, 0.0]]), self.vel, self.box)]
},
sleep_ms=0.0)
self.snapshots = [
ExternalMDSnapshot(file_name='foo',
file_position=i,
engine=self.engine) for i in range(3)
]
def test_load_details_recursionerror(self):
bad_snap = ExternalMDSnapshot(file_name='foo',
file_position=3,
engine=self.engine)
with pytest.raises(RuntimeError):
bad_snap.load_details()