q_to_tth & tth_to_q

src/diffpy/utils/scattering_objects/diffraction_objects.py

@@ -763,25 +763,27 @@ def q_to_tth(self):
 
             2\theta_n = 2 \arcsin\left(\frac{\lambda q}{4 \pi}\right)
 
+        Function adapted from scikit-beam.  Thanks to those developers
+
         Parameters
         ----------
         q : array
-            An array of :math:`q` values
+            The array of :math:`q` values
 
         wavelength : float
             Wavelength of the incoming x-rays
 
-        Function adapted from scikit-beam.  Thanks to those developers
-
         Returns
         -------
         two_theta : array
-            An array of :math:`2\theta` values in radians
+            The array of :math:`2\theta` values in radians
         """
         q = self.on_q[0]
         q = np.asarray(q)
         wavelength = float(self.wavelength)
         pre_factor = wavelength / (4 * np.pi)
+        if np.any(np.abs(q * pre_factor) > 1):
+            raise ValueError("Please check if you entered an incorrect wavelength or q value.")
         return np.rad2deg(2.0 * np.arcsin(q * pre_factor))
 
     def tth_to_q(self):
@@ -800,25 +802,28 @@ def tth_to_q(self):
 
             q = \frac{4 \pi \sin\left(\frac{2\theta}{2}\right)}{\lambda}
 
-
+        Function adapted from scikit-beam.  Thanks to those developers.
 
         Parameters
         ----------
         two_theta : array
-            An array of :math:`2\theta` values in units of degrees
+            The array of :math:`2\theta` values in units of degrees
 
         wavelength : float
             Wavelength of the incoming x-rays
 
-        Function adapted from scikit-beam.  Thanks to those developers.
-
         Returns
         -------
         q : array
-            An array of :math:`q` values in the inverse of the units
+            The array of :math:`q` values in the inverse of the units
             of ``wavelength``
         """
         two_theta = np.asarray(np.deg2rad(self.on_tth[0]))
+        if np.any(two_theta > np.pi):
+            raise ValueError(
+                "Two theta exceeds 180 degrees. Please check if invalid values were entered "
+                "or if degrees were incorrectly specified as radians."
+            )
         wavelength = float(self.wavelength)
         pre_factor = (4 * np.pi) / wavelength
         return pre_factor * np.sin(two_theta / 2)

tests/diffpy/utils/scattering_objects/test_diffraction_objects.py

@@ -231,6 +231,182 @@ def test_diffraction_objects_equality(inputs1, inputs2, expected):
     assert (diffraction_object1 == diffraction_object2) == expected
 
 
+def _test_valid_diffraction_objects(actual_diffraction_object, function, expected_array):
+    """Checks the behavior of the DiffractionObject:
+    when there is no wavelength, we expect the correct warning message and output,
+    otherwise, we only check the output matches the expected array."""
+    if actual_diffraction_object.wavelength is None:
+        with pytest.warns(UserWarning) as warn_record:
+            getattr(actual_diffraction_object, function)()
+        assert str(warn_record[0].message) == (
+            "INFO: no wavelength has been specified. You can continue "
+            "to use the DiffractionObject but some of its powerful features "
+            "will not be available. To specify a wavelength, you can use "
+            "DiffractionObject(wavelength=0.71)."
+        )
+    actual_array = getattr(actual_diffraction_object, function)()
+    return np.allclose(actual_array, expected_array)
+
+
+params_q_to_tth = [
+    # UC1: User specified empty q values (without wavelength)
+    (
+        [None, [], []],
+        [[]],
+    ),
+    # UC2: User specified empty q values (with wavelength)
+    (
+        [4 * np.pi, [], []],
+        [[]],
+    ),
+    # UC3: User specified valid q values (without wavelength)
+    # expected tth values are 2*arcsin(q) in degrees
+    (
+        [None, [0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]],
+        [[]],
+    ),
+    # UC4: User specified valid q values (with wavelength)
+    # expected tth values are 2*arcsin(q) in degrees
+    (
+        [4 * np.pi, [0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]],
+        [[0, 23.07392, 47.15636, 73.73980, 106.26020, 180]],
+    ),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params_q_to_tth)
+def test_q_to_tth(inputs, expected):
+    actual = DiffractionObject(wavelength=inputs[0])
+    actual.on_q = [inputs[1], inputs[2]]
+    expected_tth = expected[0]
+    assert _test_valid_diffraction_objects(actual, "q_to_tth", expected_tth)
+
+
+params_q_to_tth_bad = [
+    # UC1: user specified invalid q values that result in tth > 180 degrees
+    (
+        [4 * np.pi, [0.2, 0.4, 0.6, 0.8, 1, 1.2], [1, 2, 3, 4, 5, 6]],
+        [
+            ValueError,
+            "The supplied q-array and wavelength will result in an impossible two-theta. "
+            "Please check these values and re-instantiate the DiffractionObject.",
+        ],
+    ),
+    # UC2: user specified a wrong wavelength that result in tth > 180 degrees
+    (
+        [100, [0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5, 6]],
+        [
+            ValueError,
+            "The supplied q-array and wavelength will result in an impossible two-theta. "
+            "Please check these values and re-instantiate the DiffractionObject.",
+        ],
+    ),
+    # UC3: user specified a q array that does not match the length of intensity array (without wavelength)
+    (
+        [None, [0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5]],
+        [IndexError, "Please ensure q array and intensity array are the same length."],
+    ),
+    # UC4: user specified a q array that does not match the length of intensity array (with wavelength)
+    (
+        [4 * np.pi, [0, 0.2, 0.4, 0.6, 0.8, 1], [1, 2, 3, 4, 5]],
+        [IndexError, "Please ensure q array and intensity array are the same length."],
+    ),
+    # UC5: user specified a non-numeric value in q array (without wavelength)
+    (
+        [None, [0, 0.2, 0.4, 0.6, 0.8, "invalid"], [1, 2, 3, 4, 5, 6]],
+        [TypeError, "Invalid value found in q array. Please ensure all values are numeric."],
+    ),
+    # UC5: user specified a non-numeric value in q array (with wavelength)
+    (
+        [4 * np.pi, [0, 0.2, 0.4, 0.6, 0.8, "invalid"], [1, 2, 3, 4, 5, 6]],
+        [TypeError, "Invalid value found in q array. Please ensure all values are numeric."],
+    ),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params_q_to_tth_bad)
+def test_q_to_tth_bad(inputs, expected):
+    actual = DiffractionObject(wavelength=inputs[0])
+    actual.on_q = [inputs[1], inputs[2]]
+    with pytest.raises(expected[0], match=expected[1]):
+        actual.q_to_tth()
+
+
+params_tth_to_q = [
+    # UC1: User specified empty tth values (without wavelength)
+    (
+        [None, [], []],
+        [[]],
+    ),
+    # UC2: User specified empty tth values (with wavelength)
+    (
+        [4 * np.pi, [], []],
+        [[]],
+    ),
+    # UC3: User specified valid tth values between 0-180 degrees (without wavelength)
+    (
+        [None, [0, 30, 60, 90, 120, 180], [1, 2, 3, 4, 5, 6]],
+        [[]],
+    ),
+    # UC4: User specified valid tth values between 0-180 degrees (with wavelength)
+    # expected q vales are sin15, sin30, sin45, sin60, sin90
+    (
+        [4 * np.pi, [0, 30, 60, 90, 120, 180], [1, 2, 3, 4, 5, 6]],
+        [[0, 0.258819, 0.5, 0.707107, 0.866025, 1]],
+    ),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params_tth_to_q)
+def test_tth_to_q(inputs, expected):
+    actual = DiffractionObject(wavelength=inputs[0])
+    actual.on_tth = [inputs[1], inputs[2]]
+    expected_q = expected[0]
+    assert _test_valid_diffraction_objects(actual, "tth_to_q", expected_q)
+
+
+params_tth_to_q_bad = [
+    # UC1: user specified an invalid tth value of > 180 degrees (without wavelength)
+    (
+        [None, [0, 30, 60, 90, 120, 181], [1, 2, 3, 4, 5, 6]],
+        [ValueError, "Two theta exceeds 180 degrees. Please check the input values for errors."],
+    ),
+    # UC2: user specified an invalid tth value of > 180 degrees (with wavelength)
+    (
+        [4 * np.pi, [0, 30, 60, 90, 120, 181], [1, 2, 3, 4, 5, 6]],
+        [ValueError, "Two theta exceeds 180 degrees. Please check the input values for errors."],
+    ),
+    # UC3: user specified a two theta array that does not match the length of intensity array (without wavelength)
+    (
+        [None, [0, 30, 60, 90, 120], [1, 2, 3, 4, 5, 6]],
+        [IndexError, "Please ensure two theta array and intensity array are the same length."],
+    ),
+    # UC4: user specified a two theta array that does not match the length of intensity array (with wavelength)
+    (
+        [4 * np.pi, [0, 30, 60, 90, 120], [1, 2, 3, 4, 5, 6]],
+        [IndexError, "Please ensure two theta array and intensity array are the same length."],
+    ),
+    # UC5: user specified a non-numeric value in two theta array (without wavelength)
+    (
+        [None, [0, 30, 60, 90, 120, "invalid"], [1, 2, 3, 4, 5, 6]],
+        [TypeError, "Invalid value found in two theta array. Please ensure all values are numeric."],
+    ),
+    # UC6: user specified a non-numeric value in two theta array (with wavelength)
+    (
+        [4 * np.pi, [0, 30, 60, 90, 120, "invalid"], [1, 2, 3, 4, 5, 6]],
+        [TypeError, "Invalid value found in two theta array. Please ensure all values are numeric."],
+    ),
+]
+
+
+@pytest.mark.parametrize("inputs, expected", params_tth_to_q_bad)
+def test_tth_to_q_bad(inputs, expected):
+    actual = DiffractionObject(wavelength=inputs[0])
+    actual.on_tth = [inputs[1], inputs[2]]
+    with pytest.raises(expected[0], match=expected[1]):
+        actual.tth_to_q()
+
+
 def test_dump(tmp_path, mocker):
     x, y = np.linspace(0, 5, 6), np.linspace(0, 5, 6)
     directory = Path(tmp_path)