def test_UnitCell_init():
from numpy import pi
unitcell = UnitCell()
assert unitcell.cell == (1, 1, 1, 90, 90, 90)
assert unitcell.reciprocalCell == (1, 1, 1, 90, 90, 90)
assert unitcell.d(1, 0, 0) == 1
assert unitcell.dstar(1, 0, 0) == 1
assert unitcell.recAngle(1, 0, 0, 1, 0, 0) == 0
assert unitcell.recAngle(1, 0, 0, 0, 1, 0, degrees=True) == 90
assert_almost_equal(unitcell.recAngle(0, 1, 0, 0, 1, 1), pi/4)
assert_almost_equal(unitcell.recAngle(0, 1, 0, 0, 1, 1, degrees=True), 45)
assert unitcell.volume == 1
assert unitcell.reciprocalVolume == 1
assert_array_equal(unitcell.G, [[1, 0, 0],
[0, 1, 0],
[0, 0, 1]])
assert_array_equal(unitcell.B, [[1, 0, 0],
[0, 1, 0],
[0, 0, 1]])
assert_array_equal(unitcell.Binv, [[1, 0, 0],
[0, 1, 0],
[0, 0, 1]])
unitcell = UnitCell(5)
assert unitcell.cell == (5, 5, 5, 90, 90, 90)
assert_array_almost_equal(unitcell.reciprocalCell, (0.2, 0.2, 0.2, 90, 90, 90))
assert_almost_equal(unitcell.volume, 125)
assert_almost_equal(unitcell.reciprocalVolume, 0.008)
assert_array_almost_equal(unitcell.G, [[25, 0, 0],
[0, 25, 0],
[0, 0, 25]])
assert_array_almost_equal(unitcell.B, [[0.2, 0, 0],
[0, 0.2, 0],
[0, 0, 0.2]])
assert_array_almost_equal(unitcell.Binv, [[5, 0, 0],
[0, 5, 0],
[0, 0, 5]])
unitcell = UnitCell(1, 2, 3)
assert unitcell.cell == (1, 2, 3, 90, 90, 90)
assert_array_almost_equal(unitcell.reciprocalCell, (1, 0.5, 0.333333, 90, 90, 90))
assert unitcell.volume == 6
assert_almost_equal(unitcell.reciprocalVolume, 0.1666667)
assert_array_almost_equal(unitcell.G, [[1, 0, 0],
[0, 4, 0],
[0, 0, 9]])
unitcell = UnitCell(4, 5, 6, 90, 90, 120)
assert unitcell.d(1, 0, 0) == 3.4641016151377548
assert unitcell.d(0, 1, 0) == 4.3301270189221936
assert unitcell.d(0, 0, 1) == 6
assert_almost_equal(unitcell.recAngle(1, 0, 0, 1, 0, 0), 0)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 1, 0, 0, degrees=True), 0, decimal=5)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 1, 0), pi/3)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 1, 0, degrees=True), 60)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 0, 1), pi/2)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 0, 1, degrees=True), 90)
assert_array_almost_equal(unitcell.cell,
(4, 5, 6, 90, 90, 120))
assert_array_almost_equal(unitcell.reciprocalCell,
(0.288675, 0.2309401, 0.1666667, 90, 90, 60))
assert_almost_equal(unitcell.volume, 103.9230485)
assert_almost_equal(unitcell.reciprocalVolume, 0.0096225)
assert_array_almost_equal(unitcell.G, [[16, -10, 0],
[-10, 25, 0],
[0, 0, 36]])
assert_array_almost_equal(unitcell.B, [[0.288675, 0.11547, 0],
[0, 0.2, 0],
[0, 0, 0.166667]])
assert_array_almost_equal(unitcell.Binv, [[3.464101, -2, 0],
[0, 5, 0],
[0, 0, 6]])
assert_array_almost_equal(unitcell.cartesian([1, 0, 0]), [[3.464102, -2, 0]])
assert_array_almost_equal(unitcell.cartesian([[1, 0, 0],
[0.1, 0.3, 0.5]]), [[3.464102, -2, 0],
[0.34641, 1.3, 3]])
assert_array_almost_equal(unitcell.fractional([3.464102, -2, 0]), [[1, 0, 0]])
assert_array_almost_equal(unitcell.fractional([[0, 5, 0],
[0, 0, 3]]), [[0, 1, 0],
[0, 0, 0.5]])
# test __eq__
assert unitcell != UnitCell()
assert unitcell != UnitCell(5)
assert unitcell == UnitCell(4, 5, 6, 90, 90, 120)
assert unitcell != UnitCell(6, 5, 4, 120, 90, 90)
unitcell = UnitCell([5, 6, 7, 89, 92, 121])
assert unitcell.cell == (5, 6, 7, 89, 92, 121)
assert_array_almost_equal(unitcell.reciprocalCell,
(0.233433, 0.194439, 0.142944, 89.965076, 88.267509, 59.014511))
assert_almost_equal(unitcell.volume, 179.8954455)
assert_almost_equal(unitcell.reciprocalVolume, 0.0055587844)
assert_array_almost_equal(unitcell.G, [[25, -15.45114225, -1.22148238],
[-15.45114225, 36, 0.73300107],
[-1.22148238, 0.73300107, 49]])
# Test __str__
assert str(unitcell) == '(5.0, 6.0, 7.0, 89.0, 92.0, 121.0)'
def test_UnitCell_init():
from numpy import pi
unitcell = UnitCell()
assert unitcell.cell == (1, 1, 1, 90, 90, 90)
assert unitcell.reciprocalCell == (1, 1, 1, 90, 90, 90)
assert unitcell.d(1, 0, 0) == 1
assert unitcell.dstar(1, 0, 0) == 1
assert unitcell.recAngle(1, 0, 0, 1, 0, 0) == 0
assert unitcell.recAngle(1, 0, 0, 0, 1, 0, degrees=True) == 90
assert_almost_equal(unitcell.recAngle(0, 1, 0, 0, 1, 1), pi / 4)
assert_almost_equal(unitcell.recAngle(0, 1, 0, 0, 1, 1, degrees=True), 45)
assert unitcell.volume == 1
assert unitcell.reciprocalVolume == 1
assert_array_equal(unitcell.G, [[1, 0, 0], [0, 1, 0], [0, 0, 1]])
assert_array_equal(unitcell.B, [[1, 0, 0], [0, 1, 0], [0, 0, 1]])
assert_array_equal(unitcell.Binv, [[1, 0, 0], [0, 1, 0], [0, 0, 1]])
unitcell = UnitCell(5)
assert unitcell.cell == (5, 5, 5, 90, 90, 90)
assert_array_almost_equal(unitcell.reciprocalCell,
(0.2, 0.2, 0.2, 90, 90, 90))
assert_almost_equal(unitcell.volume, 125)
assert_almost_equal(unitcell.reciprocalVolume, 0.008)
assert_array_almost_equal(unitcell.G, [[25, 0, 0], [0, 25, 0], [0, 0, 25]])
assert_array_almost_equal(unitcell.B,
[[0.2, 0, 0], [0, 0.2, 0], [0, 0, 0.2]])
assert_array_almost_equal(unitcell.Binv, [[5, 0, 0], [0, 5, 0], [0, 0, 5]])
unitcell = UnitCell(1, 2, 3)
assert unitcell.cell == (1, 2, 3, 90, 90, 90)
assert_array_almost_equal(unitcell.reciprocalCell,
(1, 0.5, 0.333333, 90, 90, 90))
assert unitcell.volume == 6
assert_almost_equal(unitcell.reciprocalVolume, 0.1666667)
assert_array_almost_equal(unitcell.G, [[1, 0, 0], [0, 4, 0], [0, 0, 9]])
unitcell = UnitCell(4, 5, 6, 90, 90, 120)
assert unitcell.d(1, 0, 0) == 3.4641016151377548
assert unitcell.d(0, 1, 0) == 4.3301270189221936
assert unitcell.d(0, 0, 1) == 6
assert_almost_equal(unitcell.recAngle(1, 0, 0, 1, 0, 0), 0)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 1, 0, 0, degrees=True),
0,
decimal=5)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 1, 0), pi / 3)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 1, 0, degrees=True), 60)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 0, 1), pi / 2)
assert_almost_equal(unitcell.recAngle(1, 0, 0, 0, 0, 1, degrees=True), 90)
assert_array_almost_equal(unitcell.cell, (4, 5, 6, 90, 90, 120))
assert_array_almost_equal(unitcell.reciprocalCell,
(0.288675, 0.2309401, 0.1666667, 90, 90, 60))
assert_almost_equal(unitcell.volume, 103.9230485)
assert_almost_equal(unitcell.reciprocalVolume, 0.0096225)
assert_array_almost_equal(unitcell.G,
[[16, -10, 0], [-10, 25, 0], [0, 0, 36]])
assert_array_almost_equal(
unitcell.B, [[0.288675, 0.11547, 0], [0, 0.2, 0], [0, 0, 0.166667]])
assert_array_almost_equal(unitcell.Binv,
[[3.464101, -2, 0], [0, 5, 0], [0, 0, 6]])
assert_array_almost_equal(unitcell.cartesian([1, 0, 0]),
[[3.464102, -2, 0]])
assert_array_almost_equal(unitcell.cartesian([[1, 0, 0], [0.1, 0.3, 0.5]]),
[[3.464102, -2, 0], [0.34641, 1.3, 3]])
assert_array_almost_equal(unitcell.fractional([3.464102, -2, 0]),
[[1, 0, 0]])
assert_array_almost_equal(unitcell.fractional([[0, 5, 0], [0, 0, 3]]),
[[0, 1, 0], [0, 0, 0.5]])
# test __eq__
assert unitcell != UnitCell()
assert unitcell != UnitCell(5)
assert unitcell == UnitCell(4, 5, 6, 90, 90, 120)
assert unitcell != UnitCell(6, 5, 4, 120, 90, 90)
unitcell = UnitCell([5, 6, 7, 89, 92, 121])
assert unitcell.cell == (5, 6, 7, 89, 92, 121)
assert_array_almost_equal(
unitcell.reciprocalCell,
(0.233433, 0.194439, 0.142944, 89.965076, 88.267509, 59.014511))
assert_almost_equal(unitcell.volume, 179.8954455)
assert_almost_equal(unitcell.reciprocalVolume, 0.0055587844)
assert_array_almost_equal(
unitcell.G,
[[25, -15.45114225, -1.22148238], [-15.45114225, 36, 0.73300107],
[-1.22148238, 0.73300107, 49]])
# Test __str__
assert str(unitcell) == '(5.0, 6.0, 7.0, 89.0, 92.0, 121.0)'
