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))