Python minimum_image Examples

Example #1

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]]))

Example #2

File: test_utils.py Project: chemlab/chemlab

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]]))

Example #3

File: test_utils.py Project: B-Rich/chemlab

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]]))

Example #4

File: test_utils.py Project: moxon6-experiments/chemlab

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]]))