def test_Fourier_init():
four = Fourier()
assert four.radiation == 'neutron'
assert four.structure is None
assert four.grid.bins == (101, 101)
assert_array_equal(four.grid.ll, [0.0, 0.0, 0.0])
assert_array_equal(four.grid.lr, [1.0, 0.0, 0.0])
assert_array_equal(four.grid.ul, [0.0, 1.0, 0.0])
assert_array_equal(four.grid.tl, [0.0, 0.0, 1.0])
def test_Foutier_ASE_C_Ring():
pytest.importorskip("ase")
from ase.structure import nanotube
cnt = nanotube(3, 3, length=1, bond=1.4)
four = Fourier()
four.grid.bins = [6, 6, 2]
four.structure = cnt
four.grid.ll = [0.0, 0.0, 0.0]
four.grid.lr = [2.0, 0.0, 0.0]
four.grid.ul = [0.0, 2.0, 0.0]
four.grid.tl = [0.0, 0.0, 0.5]
results = four.calc()
expected_result = [[[6.36497605e+03, 3.18248802e+03],
[5.19826149e+03, 2.62430530e+03],
[2.62792897e+03, 1.44984089e+03],
[5.38964665e+02, 4.77287736e+02],
[1.77345692e+01, 5.96777257e+01],
[5.61330972e+02, 2.13240090e-01]],
[[5.19824634e+03, 2.58464390e+03],
[4.19804025e+03, 2.08045239e+03],
[2.02566353e+03, 1.13472923e+03],
[3.43108613e+02, 3.82910378e+02],
[4.89415344e+01, 6.29938344e+01],
[5.92919277e+02, 4.58410816e+00]],
[[2.62726847e+03, 1.23823945e+03],
[2.02670889e+03, 8.48260672e+02],
[7.91958690e+02, 3.42380372e+02],
[3.33463046e+01, 5.27598268e+01],
[2.30729880e+02, 5.28798893e-01],
[7.98830716e+02, 8.58598324e+00]],
[[5.35796499e+02, 1.75090475e+02],
[3.44314616e+02, 3.58530973e+01],
[3.54586483e+01, 1.01212665e+01],
[1.11489239e+02, 1.22750852e+02],
[6.43708514e+02, 2.21345300e+02],
[1.09996107e+03, 1.70969809e+02]],
[[2.07782589e+01, 8.83691575e+01],
[4.95216235e+01, 3.06779369e+02],
[2.12904292e+02, 6.20110076e+02],
[6.00173935e+02, 8.55468985e+02],
[1.07400507e+03, 8.34634162e+02],
[1.26315713e+03, 5.49870658e+02]],
[[6.17667297e+02, 7.27129729e+02],
[6.16759220e+02, 1.22358912e+03],
[7.37019649e+02, 1.60499636e+03],
[9.37950901e+02, 1.66971846e+03],
[1.09292588e+03, 1.35970016e+03],
[1.03004750e+03, 8.27690724e+02]]]
assert_array_almost_equal(results, expected_result, 5)
results = four.calc(fast=False)
assert_array_almost_equal(results, expected_result, 5)
def test_Fourier_ASE_single_atom():
pytest.importorskip("ase")
from ase import Atoms
atom = Atoms('C2', positions=[(0, 0, 0), (1, 0, 0)])
four = Fourier()
four.grid.bins = [21, 2]
four.grid.lr = [2.0, 0.0, 0.0]
four.structure = atom
results = four.calc()
expected_result = [1.76804890e+02, 1.59921526e+02, 1.15720303e+02,
6.10845872e+01, 1.68833647e+01, 6.62912159e-31,
1.68833647e+01, 6.10845872e+01, 1.15720303e+02,
1.59921526e+02, 1.76804890e+02, 1.59921526e+02,
1.15720303e+02, 6.10845872e+01, 1.68833647e+01,
5.96620943e-30, 1.68833647e+01, 6.10845872e+01,
1.15720303e+02, 1.59921526e+02, 1.76804890e+02]
assert_array_almost_equal(results[:, 0], expected_result)
results = four.calc(fast=False)
assert_array_almost_equal(results[:, 0], expected_result)
