def test_momentum_getter(self): momentum = self.engine.momentum state = self.engine.simulation.context.getState(getVelocities=True) velocities = state.getVelocities(asNumpy=True) assert_equal_array_array( momentum.velocities / (u.nanometers / u.picoseconds), velocities / (u.nanometers / u.picoseconds))
def test_configuration_getter(self): config = self.engine.configuration state = self.engine.simulation.context.getState(getPositions=True) positions = state.getPositions(asNumpy=True) assert_equal_array_array( config.coordinates / u.nanometers, positions / u.nanometers )
def test_momentum_getter(self): momentum = self.engine.momentum state = self.engine.simulation.context.getState(getVelocities=True) velocities = state.getVelocities(asNumpy=True) assert_equal_array_array( momentum.velocities / (u.nanometers / u.picoseconds), velocities / (u.nanometers / u.picoseconds) )
def test_snapshot_get(self): snap = self.engine.current_snapshot state = self.engine.simulation.context.getState(getVelocities=True, getPositions=True) pos = state.getPositions(asNumpy=True) / u.nanometers vel = state.getVelocities(asNumpy=True) / (u.nanometers / u.picoseconds) assert_equal_array_array(snap.coordinates / u.nanometers, pos) assert_equal_array_array(snap.velocities / (u.nanometers / u.picoseconds), vel)
def test_convert_to_3Ndim(v): assert_equal_array_array(convert_to_3Ndim([1.0, 2.0]), np.array([[1.0, 2.0, 0.0]])) assert_equal_array_array(convert_to_3Ndim([1.0, 2.0, 3.0]), np.array([[1.0, 2.0, 3.0]])) assert_equal_array_array(convert_to_3Ndim([1.0, 2.0, 3.0, 4.0]), np.array([[1.0, 2.0, 3.0], [4.0, 0.0, 0.0]]))
def test_convert_to_3Ndim(v): raise SkipTest assert_equal_array_array(toy.convert_to_3Ndim([1.0, 2.0]), np.array([[1.0, 2.0, 0.0]])) assert_equal_array_array(toy.convert_to_3Ndim([1.0, 2.0, 3.0]), np.array([[1.0, 2.0, 3.0]])) assert_equal_array_array(toy.convert_to_3Ndim([1.0, 2.0, 3.0, 4.0]), np.array([[1.0, 2.0, 3.0], [4.0, 0.0, 0.0]]))
def test_list_even(self): result = make_list_of_pairs([0, 1, 2, 3, 4, 5]) assert_equal_array_array(result, self.correct)
def test_list_of_list_pairs(self): result = make_list_of_pairs([[0, 1], [2, 3], [4, 5]]) assert_equal_array_array(result, self.correct)
def test_configuration_getter(self): config = self.engine.configuration state = self.engine.simulation.context.getState(getPositions=True) positions = state.getPositions(asNumpy=True) assert_equal_array_array(config.coordinates / u.nanometers, positions / u.nanometers)