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test_diffraction_objects.py
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import warnings
from pathlib import Path
import numpy as np
import pytest
from freezegun import freeze_time
from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object
params = [
( # Default
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
True,
),
( # Compare same attributes
[
"test",
0.71,
"x-ray",
[np.array([1, 2]), np.array([3, 4])],
[np.array([1, 2]), np.array([3, 4])],
[np.array([1, 2]), np.array([3, 4])],
{"thing1": 1, "thing2": "thing2"},
],
[
"test",
0.7100001,
"x-ray",
[np.array([1.00001, 2.00001]), np.array([3.00001, 4.00001])],
[np.array([1.00001, 2.00001]), np.array([3.00001, 4.00001])],
[np.array([1.00001, 2.00001]), np.array([3.00001, 4.00001])],
{"thing1": 1, "thing2": "thing2"},
],
True,
),
( # Different names
[
"test1",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
[
"test2",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
False,
),
( # Different wavelengths
[
"",
0.71,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
[
"",
0.711,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
False,
),
( # Different wavelengths
[
"",
0.71,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
False,
),
( # Different scat_quantity
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
[
"",
None,
"x-ray",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
False,
),
( # Different on_q
[
"",
None,
"",
[np.array([1, 2]), np.array([3, 4])],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
[
"",
None,
"",
[np.array([1.01, 2]), np.array([3, 4])],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{},
],
False,
),
( # Different on_tth
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.array([1, 2]), np.array([3, 4])],
[np.empty(0), np.empty(0)],
{},
],
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.array([1.01, 2]), np.array([3, 4])],
[np.empty(0), np.empty(0)],
{},
],
False,
),
( # Different on_d
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.array([1, 2]), np.array([3, 4])],
{},
],
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.array([1.01, 2]), np.array([3, 4])],
{},
],
False,
),
( # Different metadata
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{"thing1": 0, "thing2": "thing2"},
],
[
"",
None,
"",
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
[np.empty(0), np.empty(0)],
{"thing1": 1, "thing2": "thing2"},
],
False,
),
]
@pytest.mark.parametrize("inputs1, inputs2, expected", params)
def test_diffraction_objects_equality(inputs1, inputs2, expected):
diffraction_object1 = Diffraction_object()
diffraction_object2 = Diffraction_object()
diffraction_object1_attributes = [key for key in diffraction_object1.__dict__ if not key.startswith("_")]
for i, attribute in enumerate(diffraction_object1_attributes):
setattr(diffraction_object1, attribute, inputs1[i])
setattr(diffraction_object2, attribute, inputs2[i])
assert (diffraction_object1 == diffraction_object2) == expected
def test_dump(tmp_path, mocker):
x, y = np.linspace(0, 10, 11), np.linspace(0, 10, 11)
directory = Path(tmp_path)
file = directory / "testfile"
test = Diffraction_object()
test.wavelength = 1.54
test.name = "test"
test.scat_quantity = "x-ray"
with warnings.catch_warnings(record=True) as captured_warnings:
# Configure the warnings system to capture all warnings
warnings.simplefilter("always")
# Perform the method call that is expected to trigger the RuntimeWarning due to the specified wavelength
test.insert_scattering_quantity(
x, y, "q", metadata={"thing1": 1, "thing2": "thing2", "package_info": {"package2": "3.4.5"}}
)
# Verify that at least one RuntimeWarning is raised due to the arcsin error from wavelength 1.54
assert any(
isinstance(w.message, RuntimeWarning) for w in captured_warnings
), "Expected a RuntimeWarning due to invalid arcsin input value from the wavelength set to 1.54"
# Ensure that exactly one warning was captured
assert len(captured_warnings) == 1, "Expected exactly one warning to be captured"
mocker.patch("importlib.metadata.version", return_value="3.3.0")
with freeze_time("2012-01-14"):
test.dump(file, "q")
with open(file, "r") as f:
actual = f.read()
expected = (
"[Diffraction_object]\nname = test\nwavelength = 1.54\nscat_quantity = x-ray\nthing1 = 1\n"
"thing2 = thing2\npackage_info = {'package2': '3.4.5', 'diffpy.utils': '3.3.0'}\n"
"creation_time = 2012-01-14 00:00:00\n\n"
"#### start data\n0.000000000000000000e+00 0.000000000000000000e+00\n"
"1.000000000000000000e+00 1.000000000000000000e+00\n"
"2.000000000000000000e+00 2.000000000000000000e+00\n"
"3.000000000000000000e+00 3.000000000000000000e+00\n"
"4.000000000000000000e+00 4.000000000000000000e+00\n"
"5.000000000000000000e+00 5.000000000000000000e+00\n"
"6.000000000000000000e+00 6.000000000000000000e+00\n"
"7.000000000000000000e+00 7.000000000000000000e+00\n"
"8.000000000000000000e+00 8.000000000000000000e+00\n"
"9.000000000000000000e+00 9.000000000000000000e+00\n"
"1.000000000000000000e+01 1.000000000000000000e+01\n"
)
assert actual == expected