Merge pull request diffpy#196 from bobleesj/setter-property

Use `@property` to prevent direct modification of `all_arrays`

news/setter-property.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* prevent direct modification of `all_arrays` using `@property`
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

requirements/test.txt

@@ -6,3 +6,4 @@ pytest-env
 pytest-mock
 pytest-cov
 freezegun
+DeepDiff

src/diffpy/utils/diffraction_objects.py

@@ -181,6 +181,17 @@ def __rtruediv__(self, other):
             divided.on_q[1] = other.on_q[1] / self.on_q[1]
         return divided
 
+    @property
+    def all_arrays(self):
+        return self._all_arrays
+
+    @all_arrays.setter
+    def all_arrays(self, value):
+        raise AttributeError(
+            "Direct modification of attribute 'all_arrays' is not allowed."
+            "Please use 'insert_scattering_quantity' to modify `all_arrays`."
+        )
+
     def set_angles_from_list(self, angles_list):
         self.angles = angles_list
         self.n_steps = len(angles_list) - 1.0
@@ -259,25 +270,25 @@ def get_angle_index(self, angle):
             raise IndexError(f"WARNING: no angle {angle} found in angles list")
 
     def _set_xarrays(self, xarray, xtype):
-        self.all_arrays = np.empty(shape=(len(xarray), 4))
+        self._all_arrays = np.empty(shape=(len(xarray), 4))
         if xtype.lower() in QQUANTITIES:
-            self.all_arrays[:, 1] = xarray
-            self.all_arrays[:, 2] = q_to_tth(xarray, self.wavelength)
-            self.all_arrays[:, 3] = q_to_d(xarray)
+            self._all_arrays[:, 1] = xarray
+            self._all_arrays[:, 2] = q_to_tth(xarray, self.wavelength)
+            self._all_arrays[:, 3] = q_to_d(xarray)
         elif xtype.lower() in ANGLEQUANTITIES:
-            self.all_arrays[:, 2] = xarray
-            self.all_arrays[:, 1] = tth_to_q(xarray, self.wavelength)
-            self.all_arrays[:, 3] = tth_to_d(xarray, self.wavelength)
+            self._all_arrays[:, 2] = xarray
+            self._all_arrays[:, 1] = tth_to_q(xarray, self.wavelength)
+            self._all_arrays[:, 3] = tth_to_d(xarray, self.wavelength)
         elif xtype.lower() in DQUANTITIES:
-            self.all_arrays[:, 3] = xarray
-            self.all_arrays[:, 1] = d_to_q(xarray)
-            self.all_arrays[:, 2] = d_to_tth(xarray, self.wavelength)
-        self.qmin = np.nanmin(self.all_arrays[:, 1], initial=np.inf)
-        self.qmax = np.nanmax(self.all_arrays[:, 1], initial=0.0)
-        self.tthmin = np.nanmin(self.all_arrays[:, 2], initial=np.inf)
-        self.tthmax = np.nanmax(self.all_arrays[:, 2], initial=0.0)
-        self.dmin = np.nanmin(self.all_arrays[:, 3], initial=np.inf)
-        self.dmax = np.nanmax(self.all_arrays[:, 3], initial=0.0)
+            self._all_arrays[:, 3] = xarray
+            self._all_arrays[:, 1] = d_to_q(xarray)
+            self._all_arrays[:, 2] = d_to_tth(xarray, self.wavelength)
+        self.qmin = np.nanmin(self._all_arrays[:, 1], initial=np.inf)
+        self.qmax = np.nanmax(self._all_arrays[:, 1], initial=0.0)
+        self.tthmin = np.nanmin(self._all_arrays[:, 2], initial=np.inf)
+        self.tthmax = np.nanmax(self._all_arrays[:, 2], initial=0.0)
+        self.dmin = np.nanmin(self._all_arrays[:, 3], initial=np.inf)
+        self.dmax = np.nanmax(self._all_arrays[:, 3], initial=0.0)
 
     def insert_scattering_quantity(
         self,
@@ -309,7 +320,7 @@ def insert_scattering_quantity(
 
         """
         self._set_xarrays(xarray, xtype)
-        self.all_arrays[:, 0] = yarray
+        self._all_arrays[:, 0] = yarray
         self.input_xtype = xtype
         # only update these optional values if non-empty quantities are passed to avoid overwriting
         # valid data inadvertently

tests/test_diffraction_objects.py

@@ -2,6 +2,7 @@
 
 import numpy as np
 import pytest
+from deepdiff import DeepDiff
 from freezegun import freeze_time
 
 from diffpy.utils.diffraction_objects import DiffractionObject
@@ -248,7 +249,7 @@ def test_dump(tmp_path, mocker):
     (
         {},
         {
-            "all_arrays": np.empty(shape=(0, 4)),  # instantiate empty
+            "_all_arrays": np.empty(shape=(0, 4)),  # instantiate empty
             "metadata": {},
             "input_xtype": "",
             "name": "",
@@ -265,7 +266,7 @@ def test_dump(tmp_path, mocker):
     (  # instantiate just non-array attributes
         {"name": "test", "scat_quantity": "x-ray", "metadata": {"thing": "1", "another": "2"}},
         {
-            "all_arrays": np.empty(shape=(0, 4)),
+            "_all_arrays": np.empty(shape=(0, 4)),
             "metadata": {"thing": "1", "another": "2"},
             "input_xtype": "",
             "name": "test",
@@ -287,7 +288,7 @@ def test_dump(tmp_path, mocker):
             "wavelength": 4.0 * np.pi,
         },
         {
-            "all_arrays": np.array(
+            "_all_arrays": np.array(
                 [
                     [1.0, 0.0, 0.0, np.float64(np.inf)],
                     [2.0, 1.0 / np.sqrt(2), 90.0, np.sqrt(2) * 2 * np.pi],
@@ -316,7 +317,7 @@ def test_dump(tmp_path, mocker):
             "scat_quantity": "x-ray",
         },
         {
-            "all_arrays": np.array(
+            "_all_arrays": np.array(
                 [
                     [1.0, 0.0, 0.0, np.float64(np.inf)],
                     [2.0, 1.0 / np.sqrt(2), 90.0, np.sqrt(2) * 2 * np.pi],
@@ -341,5 +342,35 @@ def test_dump(tmp_path, mocker):
 
 @pytest.mark.parametrize("inputs, expected", tc_params)
 def test_constructor(inputs, expected):
-    actualdo = DiffractionObject(**inputs)
-    compare_dicts(actualdo.__dict__, expected)
+    actual_do = DiffractionObject(**inputs)
+    diff = DeepDiff(actual_do.__dict__, expected, ignore_order=True, significant_digits=13)
+    assert diff == {}
+
+
+def test_all_array_getter():
+    actual_do = DiffractionObject(
+        xarray=np.array([0.0, 90.0, 180.0]),
+        yarray=np.array([1.0, 2.0, 3.0]),
+        xtype="tth",
+        wavelength=4.0 * np.pi,
+    )
+    expected_all_arrays = np.array(
+        [
+            [1.0, 0.0, 0.0, np.float64(np.inf)],
+            [2.0, 1.0 / np.sqrt(2), 90.0, np.sqrt(2) * 2 * np.pi],
+            [3.0, 1.0, 180.0, 1.0 * 2 * np.pi],
+        ]
+    )
+    assert np.allclose(actual_do.all_arrays, expected_all_arrays)
+
+
+def test_all_array_setter():
+    actual_do = DiffractionObject()
+
+    # Attempt to directly modify the property
+    with pytest.raises(
+        AttributeError,
+        match="Direct modification of attribute 'all_arrays' is not allowed."
+        "Please use 'insert_scattering_quantity' to modify `all_arrays`.",
+    ):
+        actual_do.all_arrays = np.empty((4, 4))