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"""Tests for XrDebye class"""
from pathlib import Path
import numpy as np
import pytest
from ase.utils.xrdebye import XrDebye, wavelengths
from ase.cluster.cubic import FaceCenteredCubic
tolerance = 1E-5
@pytest.fixture
def xrd():
# test system -- cluster of 587 silver atoms
atoms = FaceCenteredCubic('Ag', [(1, 0, 0), (1, 1, 0), (1, 1, 1)],
[6, 8, 8], 4.09)
return XrDebye(atoms=atoms, wavelength=wavelengths['CuKa1'], damping=0.04,
method='Iwasa', alpha=1.01, warn=True)
def test_get(xrd):
expected = 116850.37344
obtained = xrd.get(s=0.09)
assert np.abs((obtained - expected) / expected) < tolerance
def test_xrd(testdir, xrd):
expected = np.array([18549.274677, 52303.116995, 38502.372027])
obtained = xrd.calc_pattern(x=np.array([15, 30, 50]), mode='XRD')
assert np.allclose(obtained, expected, rtol=tolerance)
xrd.write_pattern('tmp.txt')
assert Path('tmp.txt').exists()
def test_saxs_and_files(testdir, figure, xrd):
expected = np.array([372650934.006398, 280252013.563702,
488123.103628])
obtained = xrd.calc_pattern(x=np.array([0.021, 0.09, 0.53]),
mode='SAXS')
assert np.allclose(obtained, expected, rtol=tolerance)
# (Admittedly these tests are a little bit toothless)
xrd.write_pattern('tmp.txt')
assert Path('tmp.txt').exists()
ax = figure.add_subplot(111)
xrd.plot_pattern(ax=ax, filename='pattern.png')
assert Path('pattern.png').exists()
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