def test_pbc(): periodic = np.array([1, 1, 1]) coordinates = np.array([[0.1, 0.0, 0.0], [1.1, 0.0, 0.0]]) mi = minimum_image(coordinates, periodic) npeq_(mi, np.array([[0.1, 0.0, 0.0], [0.1, 0.0, 0.0]])) coordinates = np.array([[0.1, 0.0, 0.0], [0.9, 0.0, 0.0]]) coordinates_nop = noperiodic(coordinates, periodic) npeq_(coordinates_nop, np.array([[0.1, 0.0, 0.0], [-0.1, 0.0, 0.0]]))
def test_pbc(): periodic = np.array([1, 1, 1]) coordinates = np.array([[0.1, 0.0, 0.0], [1.1, 0.0, 0.0]]) mi = pbc.minimum_image(coordinates, periodic) assert np.allclose(mi, np.array([[0.1, 0.0, 0.0], [0.1, 0.0, 0.0]])) coordinates = np.array([[0.1, 0.0, 0.0], [0.9, 0.0, 0.0]]) coordinates_nop = pbc.noperiodic(coordinates, periodic) assert np.allclose(mi, np.array([[0.1, 0.0, 0.0], [-0.1, 0.0, 0.0]]))