add tests for compute_cve, change datasets paths to absolute paths

Author: yucongalicechen

src/diffpy/labpdfproc/fast_cve.py

@@ -1,3 +1,5 @@
+import os
+
 import numpy as np
 import pandas as pd
 from scipy.interpolate import interp1d
@@ -6,8 +8,9 @@
 
 TTH_GRID = np.arange(1, 180.1, 0.1)
 MUD_LIST = [0.5, 1, 2, 3, 4, 5, 6]
-INVERSE_CVE_DATA = np.loadtxt("data/inverse_cve.xy")
-COEFFICIENT_LIST = pd.read_csv("data/coefficient_list.csv", header=None)
+CWD = os.path.dirname(os.path.abspath(__file__))
+INVERSE_CVE_DATA = np.loadtxt(CWD + "/data/inverse_cve.xy")
+COEFFICIENT_LIST = np.array(pd.read_csv(CWD + "/data/coefficient_list.csv", header=None))
 INTERPOLATION_FUNCTIONS = [interp1d(MUD_LIST, coefficients, kind="quadratic") for coefficients in COEFFICIENT_LIST]
 
 

src/diffpy/labpdfproc/tests/test_fast_cve.py

@@ -0,0 +1,32 @@
+import numpy as np
+
+from diffpy.labpdfproc.fast_cve import fast_compute_cve
+from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object
+
+
+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=scat_quantity,
+        name=name,
+        metadata={"thing1": 1, "thing2": "thing2"},
+    )
+    return test_do
+
+
+def test_fast_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("numpy.interp", return_value=expected_cve)
+    input_pattern = _instantiate_test_do(xarray, yarray)
+    actual_abdo = fast_compute_cve(input_pattern, mud=1, wavelength=1.54)
+    expected_abdo = _instantiate_test_do(
+        xarray,
+        expected_cve,
+        name="absorption correction, cve, for test",
+        scat_quantity="cve",
+    )
+    assert actual_abdo == expected_abdo