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add private function for initating DO #81

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Jun 21, 2024
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2 changes: 1 addition & 1 deletion src/diffpy/labpdfproc/functions.py
Original file line number Diff line number Diff line change
Expand Up @@ -197,7 +197,7 @@ def compute_cve(diffraction_data, mud, wavelength):
"""

mu_sample_invmm = mud / 2
abs_correction = Gridded_circle(n_points_on_diameter=N_POINTS_ON_DIAMETER, mu=mu_sample_invmm)
abs_correction = Gridded_circle(mu=mu_sample_invmm)
distances, muls = [], []
for angle in TTH_GRID:
abs_correction.set_distances_at_angle(angle)
Expand Down
54 changes: 37 additions & 17 deletions src/diffpy/labpdfproc/tests/test_functions.py
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
import numpy as np
import pytest

from diffpy.labpdfproc.functions import Gridded_circle, compute_cve
from diffpy.labpdfproc.functions import Gridded_circle, apply_corr, compute_cve
from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object

params1 = [
Expand Down Expand Up @@ -56,27 +56,47 @@ def test_set_muls_at_angle(inputs, expected):
assert actual_muls_sorted == pytest.approx(expected_muls_sorted, rel=1e-4, abs=1e-6)


def test_compute_cve(mocker):
mocker.patch("diffpy.labpdfproc.functions.N_POINTS_ON_DIAMETER", 4)
mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", np.array([45, 60, 90]))
input_pattern = Diffraction_object(wavelength=1.54)
input_pattern.insert_scattering_quantity(
np.array([45, 60, 90]),
np.array([2.2, 3, 4]),
def _instantiate_test_do(xarray, yarray, name="test", scat_quantity="x-ray"):
test_do = Diffraction_object(wavelength=1.54)
test_do.insert_scattering_quantity(
xarray,
yarray,
"tth",
scat_quantity="x-ray",
name="test",
scat_quantity=scat_quantity,
name=name,
metadata={"thing1": 1, "thing2": "thing2"},
)
return test_do


def test_compute_cve(mocker):
xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2])
expected_cve = np.array([0.5, 0.5, 0.5])
mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray)
mocker.patch("numpy.interp", return_value=expected_cve)
input_pattern = _instantiate_test_do(xarray, yarray)
actual_abdo = compute_cve(input_pattern, mud=1, wavelength=1.54)
expected_abdo = Diffraction_object()
expected_abdo.insert_scattering_quantity(
np.array([45, 60, 90]),
np.array([2.54253, 2.52852, 2.49717]),
"tth",
metadata={"thing1": 1, "thing2": "thing2"},
expected_abdo = _instantiate_test_do(
xarray,
expected_cve,
name="absorption correction, cve, for test",
wavelength=1.54,
scat_quantity="cve",
)
assert actual_abdo == expected_abdo


def test_apply_corr(mocker):
xarray, yarray = np.array([90, 90.1, 90.2]), np.array([2, 2, 2])
expected_cve = np.array([0.5, 0.5, 0.5])
mocker.patch("diffpy.labpdfproc.functions.TTH_GRID", xarray)
mocker.patch("numpy.interp", return_value=expected_cve)
input_pattern = _instantiate_test_do(xarray, yarray)
absorption_correction = _instantiate_test_do(
xarray,
expected_cve,
name="absorption correction, cve, for test",
scat_quantity="cve",
)
actual_corr = apply_corr(input_pattern, absorption_correction)
expected_corr = _instantiate_test_do(xarray, np.array([1, 1, 1]))
assert actual_corr == expected_corr
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