Merge pull request diffpy#191 from yucongalicechen/angle-test

test function for get_angle_index

news/array_index.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* function to return the index of the closest value to the specified value in an array.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/utils/diffraction_objects.py

@@ -259,15 +259,29 @@ def _set_array_from_range(self, begin, end, step_size=None, n_steps=None):
             array = np.linspace(begin, end, n_steps)
         return array
 
-    def get_angle_index(self, angle):
-        count = 0
-        for i, target in enumerate(self.angles):
-            if angle == target:
-                return i
-            else:
-                count += 1
-        if count >= len(self.angles):
-            raise IndexError(f"WARNING: no angle {angle} found in angles list")
+    def get_array_index(self, value, xtype=None):
+        """
+        returns the index of the closest value in the array associated with the specified xtype
+
+        Parameters
+        ----------
+        xtype str
+            the xtype used to access the array
+        value float
+            the target value to search for
+
+        Returns
+        -------
+        the index of the value in the array
+        """
+
+        if xtype is None:
+            xtype = self.input_xtype
+        array = self.on_xtype(xtype)[0]
+        if len(array) == 0:
+            raise ValueError(f"The '{xtype}' array is empty. Please ensure it is initialized.")
+        i = (np.abs(array - value)).argmin()
+        return i
 
     def _set_xarrays(self, xarray, xtype):
         self._all_arrays = np.empty(shape=(len(xarray), 4))

tests/test_diffraction_objects.py

@@ -1,3 +1,4 @@
+import re
 from pathlib import Path
 
 import numpy as np
@@ -212,6 +213,31 @@ def _test_valid_diffraction_objects(actual_diffraction_object, function, expecte
     return np.allclose(actual_array, expected_array)
 
 
+params_index = [
+    # UC1: exact match
+    ([4 * np.pi, np.array([30.005, 60]), np.array([1, 2]), "tth", "tth", 30.005], [0]),
+    # UC2: target value lies in the array, returns the (first) closest index
+    ([4 * np.pi, np.array([30, 60]), np.array([1, 2]), "tth", "tth", 45], [0]),
+    ([4 * np.pi, np.array([30, 60]), np.array([1, 2]), "tth", "q", 0.25], [0]),
+    # UC3: target value out of the range, returns the closest index
+    ([4 * np.pi, np.array([0.25, 0.5, 0.71]), np.array([1, 2, 3]), "q", "q", 0.1], [0]),
+    ([4 * np.pi, np.array([30, 60]), np.array([1, 2]), "tth", "tth", 63], [1]),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params_index)
+def test_get_array_index(inputs, expected):
+    test = DiffractionObject(wavelength=inputs[0], xarray=inputs[1], yarray=inputs[2], xtype=inputs[3])
+    actual = test.get_array_index(value=inputs[5], xtype=inputs[4])
+    assert actual == expected[0]
+
+
+def test_get_array_index_bad():
+    test = DiffractionObject(wavelength=2 * np.pi, xarray=np.array([]), yarray=np.array([]), xtype="tth")
+    with pytest.raises(ValueError, match=re.escape("The 'tth' array is empty. Please ensure it is initialized.")):
+        test.get_array_index(value=30)
+
+
 def test_dump(tmp_path, mocker):
     x, y = np.linspace(0, 5, 6), np.linspace(0, 5, 6)
     directory = Path(tmp_path)