def test_except():
grid = Grid()
with pytest.raises(ValueError):
grid.bins = 1, 1, 1
with pytest.raises(ValueError):
grid.bins = 2, 3, 4, 5
with pytest.raises(ValueError):
grid.ll = 1, 2
with pytest.raises(ValueError):
grid.lr = 1, 2, 3, 4
with pytest.raises(ValueError):
grid.ul = 1,
with pytest.raises(ValueError):
grid.tl = 1, 2, 3, 4, 5
with pytest.raises(ValueError):
grid.ul = 1, 0, 0
with pytest.raises(ValueError):
grid.lr = 0, 0, 0
def test_init_1D():
grid = Grid()
# Set to 1D
grid.bins = 101
assert_array_equal(grid.bins, [101, 1, 1])
assert_array_equal(grid.ll, [0, 0, 0])
assert_array_equal(grid.lr, [1, 0, 0])
assert_array_equal(grid.ul, [0, 1, 0])
assert_array_equal(grid.tl, [0, 0, 1])
assert_array_equal(grid.v1, [1, 0, 0])
assert_array_equal(grid.v2, [0, 1, 0])
assert_array_equal(grid.v3, [0, 0, 1])
assert_array_equal(grid.r1, np.linspace(0, 1, 101))
assert_array_equal(grid.r2, [0])
assert_array_equal(grid.r3, [0])
assert_array_equal(grid.get_axes_names(), ['[1 0 0]',
'[0 1 0]',
'[0 0 1]'])
qx, qy, qz = grid.get_q_meshgrid()
assert_array_equal(qx, np.linspace(0, 1, 101).reshape((101, 1, 1)))
assert_array_equal(qy, np.zeros((101, 1, 1)))
assert_array_equal(qz, np.zeros((101, 1, 1)))
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_equal(qx, np.reshape(np.linspace(0, 1, 101), (101, 1, 1)))
assert_array_equal(qy, [[[0]]])
assert_array_equal(qz, [[[0]]])
def test_complete_3D():
grid = Grid()
grid.set_corners(ll=[-2, -3, -4],
lr=[2, -3, -4],
ul=[-2, 3, -4],
tl=[-2, -3, 4])
grid.bins = 3, 4, 5
assert_array_equal(grid.bins, [3, 4, 5])
assert_array_equal(grid.ll, [-2, -3, -4])
assert_array_equal(grid.lr, [2, -3, -4])
assert_array_equal(grid.ul, [-2, 3, -4])
assert_array_equal(grid.tl, [-2, -3, 4])
assert_array_equal(grid.v1, [1, 0, 0])
assert_array_equal(grid.v2, [0, 1, 0])
assert_array_equal(grid.v3, [0, 0, 1])
assert_array_equal(grid.r1, [-2, 0, 2])
assert_array_equal(grid.r2, [-3, -1, 1, 3])
assert_array_equal(grid.r3, [-4, -2, 0, 2, 4])
assert_array_equal(grid.get_axes_names(), ['[ 1. 0. 0.]',
'[ 0. 1. 0.]',
'[ 0. 0. 1.]'])
qx, qy, qz = grid.get_q_meshgrid()
assert_array_equal(qx, np.transpose(np.tile([-2, 0, 2], (5, 4, 1))))
assert_array_equal(qy, np.transpose(np.tile([-3, -1, 1, 3], (3, 5, 1)), axes=(0, 2, 1)))
assert_array_almost_equal(qz, np.tile([-4, -2, 0, 2, 4], (3, 4, 1)))
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_equal(qx, [[[-2.]], [[0.]], [[2.]]])
assert_array_equal(qy, [[[-3.], [-1.], [1.], [3.]]])
assert_array_equal(qz, [[[-4., -2., 0., 2., 4.]]])
def test_complete_1D():
grid = Grid()
grid.set_corners(lr=(2, 2, 0))
grid.bins = 3
assert_array_equal(grid.bins, [3, 1, 1])
assert_array_equal(grid.ll, [0, 0, 0])
assert_array_equal(grid.lr, [2, 2, 0])
assert_array_equal(grid.ul, [0, 0, 0])
assert_array_equal(grid.tl, [0, 0, 0])
assert_array_equal(grid.v1, [1, 1, 0])
assert_array_almost_equal(grid.v2, [1, 0, 0])
assert_array_equal(grid.v3, [0, 0, 1])
assert_array_almost_equal(grid.r1, np.linspace(0, 2, 3))
assert_array_almost_equal(grid.r2, [0])
assert_array_equal(grid.r3, [0])
assert_array_equal(grid.get_axes_names(), ['[ 1. 1. 0.]',
'[ 1. 0. 0.]',
'[ 0. 0. 1.]'])
qx, qy, qz = grid.get_q_meshgrid()
assert_array_almost_equal(qx, [[[0]], [[1]], [[2]]])
assert_array_almost_equal(qy, [[[0]], [[1]], [[2]]])
assert_array_equal(qz, np.zeros((3, 1, 1)))
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_almost_equal(qx, [[[0]], [[1]], [[2]]])
assert_array_almost_equal(qy, [[[0]], [[1]], [[2]]])
assert_array_equal(qz, [[[0]]])
def test_complete_3D():
grid = Grid()
grid.ll = -2, -3, -4
grid.lr = 2, -3, -4
grid.ul = -2, 3, -4
grid.tl = -2, -3, 4
grid.bins = 3, 4, 5
assert_array_equal(grid.bins, [3, 4, 5])
assert not grid.twoD
assert_array_equal(grid.ll, [-2, -3, -4])
assert_array_equal(grid.lr, [2, -3, -4])
assert_array_equal(grid.ul, [-2, 3, -4])
assert_array_equal(grid.tl, [-2, -3, 4])
assert_array_equal(grid.v1, [1, 0, 0])
assert_array_equal(grid.v2, [0, 1, 0])
assert_array_equal(grid.v3, [0, 0, 1])
assert_array_equal(grid.r1, [0., 2., 4.])
assert_array_equal(grid.r2, [0., 2., 4., 6.])
assert_array_equal(grid.r3, [0., 2., 4., 6., 8.])
assert_array_equal(grid.get_axis_names(), [
'[-2 -3 -4] + x[ 1. 0. 0.]', '[-2 -3 -4] + y[ 0. 1. 0.]',
'[-2 -3 -4] + z[ 0. 0. 1.]'
])
qx, qy, qz = grid.get_q_meshgrid()
assert_array_equal(qx, np.transpose(np.tile([-2, 0, 2], (5, 4, 1))))
assert_array_equal(
qy, np.transpose(np.tile([-3, -1, 1, 3], (3, 5, 1)), axes=(0, 2, 1)))
assert_array_almost_equal(qz, np.tile([-4, -2, 0, 2, 4], (3, 4, 1)))
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_equal(qx, [[[-2.]], [[0.]], [[2.]]])
assert_array_equal(qy, [[[-3.], [-1.], [1.], [3.]]])
assert_array_equal(qz, [[[-4., -2., 0., 2., 4.]]])
def test_init_3D():
grid = Grid()
# Set to 3D
grid.bins = 101, 101, 101
assert_array_equal(grid.r1, np.linspace(0, 1, 101))
assert_array_equal(grid.r2, np.linspace(0, 1, 101))
assert_array_equal(grid.r3, np.linspace(0, 1, 101))
qx, qy, qz = grid.get_q_meshgrid()
q = np.tile(np.linspace(0, 1, 101), (101, 101, 1))
assert_array_equal(qx, np.transpose(q))
assert_array_equal(qy, np.transpose(q, axes=(0, 2, 1)))
assert_array_equal(qz, q)
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_equal(qx, np.reshape(np.linspace(0, 1, 101), (101, 1, 1)))
assert_array_equal(qy, np.reshape(np.linspace(0, 1, 101), (1, 101, 1)))
assert_array_equal(qz, np.reshape(np.linspace(0, 1, 101), (1, 1, 101)))
def test_init_3D():
grid = Grid()
# Set to 3D
grid.bins = 101, 101, 101
assert not grid.twoD
assert_array_equal(grid.r1, np.linspace(0, 1, 101))
assert_array_equal(grid.r2, np.linspace(0, 1, 101))
assert_array_equal(grid.r3, np.linspace(0, 1, 101))
qx, qy, qz = grid.get_q_meshgrid()
q = np.tile(np.linspace(0, 1, 101), (101, 101, 1))
assert_array_equal(qx, np.transpose(q))
assert_array_equal(qy, np.transpose(q, axes=(0, 2, 1)))
assert_array_equal(qz, q)
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_equal(qx, np.reshape(np.linspace(0, 1, 101), (101, 1, 1)))
assert_array_equal(qy, np.reshape(np.linspace(0, 1, 101), (1, 101, 1)))
assert_array_equal(qz, np.reshape(np.linspace(0, 1, 101), (1, 1, 101)))
def test_except():
grid = Grid()
with pytest.raises(ValueError):
grid.bins = 2, 3, 4, 5
with pytest.raises(ValueError):
grid.set_corners(ll=(1, 2))
with pytest.raises(ValueError):
grid.set_corners(lr=(1, 2, 3, 4))
with pytest.raises(ValueError):
grid.set_corners(lr=(1, 1, 0), ul=(1,))
with pytest.raises(ValueError):
grid.set_corners(lr=(1, 0, 1), ul=(0, 1, 0), tl=(1, 2, 3, 4, 5))
with pytest.raises(ValueError):
grid.set_corners(lr=(1, 0, 0), ul=(1, 0, 0))
with pytest.raises(ValueError):
grid.set_corners(lr=(0, 0, 0))
with pytest.raises(ValueError):
grid.set_corners(lr=(1, 0, 0), ul=(0, 1, 0), tl=(0, 1, 0))
with pytest.raises(ValueError):
grid.v1 = 1,
with pytest.raises(ValueError):
grid.v2 = 1, 2
with pytest.raises(ValueError):
grid.v3 = 1, 2, 3, 4
with pytest.raises(ValueError):
grid.r1 = 1,
with pytest.raises(ValueError):
grid.r2 = 1, 2, 3
with pytest.raises(ValueError):
grid.r3 = 1, 2, 3, 4
def test_complete():
grid = Grid()
grid.ll = 0, 0, 0
grid.lr = 2, 2, 0
grid.ul = 3, -3, 0
grid.bins = 3, 4
assert_array_equal(grid.bins, [3, 4])
assert grid.twoD
assert_array_equal(grid.ll, [0, 0, 0])
assert_array_equal(grid.lr, [2, 2, 0])
assert_array_equal(grid.ul, [3, -3, 0])
assert_array_equal(grid.tl, [0, 0, 1])
assert_array_equal(grid.v1, [1 / np.sqrt(2), 1 / np.sqrt(2), 0])
assert_array_almost_equal(grid.v2, [1 / np.sqrt(2), -1 / np.sqrt(2), 0])
assert_array_equal(grid.v3, [0, 0, 1])
assert_array_almost_equal(grid.r1, np.linspace(0, 2 * np.sqrt(2), 3))
assert_array_almost_equal(grid.r2, np.linspace(0, 3 * np.sqrt(2), 4))
assert_array_equal(grid.r3, [0])
assert_array_equal(grid.get_axis_names(), [
'[0 0 0] + x[ 0.70710678 0.70710678 0. ]',
'[0 0 0] + y[ 0.70710678 -0.70710678 0. ]',
'[0 0 0] + z[0 0 1]'
])
qx, qy, qz = grid.get_q_meshgrid()
assert_array_equal(qx,
[[0., 1., 2., 3.], [1., 2., 3., 4.], [2., 3., 4., 5.]])
assert_array_equal(
qy, [[0., -1., -2., -3.], [1., 0., -1., -2.], [2., 1., 0., -1.]])
assert_array_equal(qz, np.zeros((3, 4)))
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_equal(qx,
[[0., 1., 2., 3.], [1., 2., 3., 4.], [2., 3., 4., 5.]])
assert_array_equal(
qy, [[0., -1., -2., -3.], [1., 0., -1., -2.], [2., 1., 0., -1.]])
assert_array_equal(qz, [[0]])
def test_complete():
grid = Grid()
grid.set_corners(lr=(2, 2, 0), ul=(3, -3, 0))
grid.bins = 3, 4
assert_array_equal(grid.bins, [3, 4, 1])
assert_array_equal(grid.ll, [0, 0, 0])
assert_array_equal(grid.lr, [2, 2, 0])
assert_array_equal(grid.ul, [3, -3, 0])
assert_array_equal(grid.tl, [0, 0, 0])
assert_array_equal(grid.v1, [1, 1, 0])
assert_array_almost_equal(grid.v2, [1, -1, 0])
assert_array_equal(grid.v3, [0, 0, -1])
assert_array_almost_equal(grid.r1, np.linspace(0, 2, 3))
assert_array_almost_equal(grid.r2, np.linspace(0, 3, 4))
assert_array_equal(grid.r3, [0])
assert_array_equal(grid.get_axes_names(), ['[ 1. 1. 0.]',
'[ 1. -1. 0.]',
'[ 0. 0. -1.]'])
qx, qy, qz = grid.get_q_meshgrid()
assert_array_almost_equal(qx, [[[0.], [1.], [2.], [3.]],
[[1.], [2.], [3.], [4.]],
[[2.], [3.], [4.], [5.]]])
assert_array_almost_equal(qy, [[[0.], [-1.], [-2.], [-3.]],
[[1.], [0.], [-1.], [-2.]],
[[2.], [1.], [0.], [-1.]]])
assert_array_equal(qz, np.zeros((3, 4, 1)))
qx, qy, qz = grid.get_squashed_q_meshgrid()
assert_array_almost_equal(qx, [[[0.], [1.], [2.], [3.]],
[[1.], [2.], [3.], [4.]],
[[2.], [3.], [4.], [5.]]])
assert_array_almost_equal(qy, [[[0.], [-1.], [-2.], [-3.]],
[[1.], [0.], [-1.], [-2.]],
[[2.], [1.], [0.], [-1.]]])
assert_array_equal(qz, [[[0]]])
