Merge pull request #181 from stevenhua0320/deprecate-atom

chore: deprecate Atom class method

Author: sbillinge

news/deprecate-atom.rst

@@ -0,0 +1,28 @@
+**Added:**
+
+* Added ``msd_latt`` method in ``atom.py``
+* Added ``msd_cart`` method in ``atom.py``
+* Added ``_get_uij`` method in ``atom.py``
+* Added ``_set_uij`` method in ``atom.py``
+
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* Deprecated ``msdLat`` method in ``atom.py`` for removal in version 4.0.0
+* Deprecated ``msdCart`` method in ``atom.py`` for removal in version 4.0.0
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/structure/atom.py

@@ -18,12 +18,27 @@
 import numpy
 
 from diffpy.structure.lattice import cartesian as cartesian_lattice
+from diffpy.utils._deprecator import build_deprecation_message, deprecated
 
 # conversion constants
 _BtoU = 1.0 / (8 * numpy.pi**2)
 _UtoB = 1.0 / _BtoU
 
 # ----------------------------------------------------------------------------
+base = "diffpy.structure.Atom"
+removal_version = "4.0.0"
+msdLat_deprecation_msg = build_deprecation_message(
+    base,
+    "msdLat",
+    "msd_latt",
+    removal_version,
+)
+msdCart_deprecation_msg = build_deprecation_message(
+    base,
+    "msdCart",
+    "msd_cart",
+    removal_version,
+)
 
 
 class Atom(object):
@@ -149,7 +164,16 @@ def __init__(
             self.anisotropy = bool(anisotropy)
         return
 
+    @deprecated(msdLat_deprecation_msg)
     def msdLat(self, vl):
+        """This function has been deprecated and will be removed in
+        version 4.0.0.
+
+        Please use diffpy.structure.Atom.msd_latt instead.
+        """
+        return self.msd_latt(vl)
+
+    def msd_latt(self, vl):
         """Calculate mean square displacement along the lattice vector.
 
         Parameters
@@ -173,7 +197,16 @@ def msdLat(self, vl):
         msd = numpy.dot(rhs, numpy.dot(self.U, rhs))
         return msd
 
+    @deprecated(msdLat_deprecation_msg)
     def msdCart(self, vc):
+        """This function has been deprecated and will be removed in
+        version 4.0.0.
+
+        Please use diffpy.structure.Atom.msd_cart instead.
+        """
+        return self.msd_cart(vc)
+
+    def msd_cart(self, vc):
         """Calculate mean square displacement along the Cartesian
         vector.
 
@@ -336,14 +369,14 @@ def U(self, value):
 
     # Uij elements
 
-    def _get_Uij(self, i, j):
+    def _get_uij(self, i, j):
         """The getter function for the `U11`, `U22`, ..., properties."""
         if self.anisotropy:
             return self._U[i, j]
         lat = self.lattice or cartesian_lattice
         return self._U[0, 0] * lat.isotropicunit[i, j]
 
-    def _set_Uij(self, i, j, value):
+    def _set_uij(self, i, j, value):
         """The setter function for the `U11`, `U22`, ..., properties."""
         self._U[i, j] = value
         self._U[j, i] = value
@@ -361,18 +394,18 @@ def _set_Uij(self, i, j, value):
         """
 
     U11 = property(
-        lambda self: self._get_Uij(0, 0),
-        lambda self, value: self._set_Uij(0, 0, value),
+        lambda self: self._get_uij(0, 0),
+        lambda self, value: self._set_uij(0, 0, value),
         doc=_doc_uii.format(0),
     )
     U22 = property(
-        lambda self: self._get_Uij(1, 1),
-        lambda self, value: self._set_Uij(1, 1, value),
+        lambda self: self._get_uij(1, 1),
+        lambda self, value: self._set_uij(1, 1, value),
         doc=_doc_uii.format(1),
     )
     U33 = property(
-        lambda self: self._get_Uij(2, 2),
-        lambda self, value: self._set_Uij(2, 2, value),
+        lambda self: self._get_uij(2, 2),
+        lambda self, value: self._set_uij(2, 2, value),
         doc=_doc_uii.format(2),
     )
 
@@ -384,18 +417,18 @@ def _set_Uij(self, i, j, value):
         """
 
     U12 = property(
-        lambda self: self._get_Uij(0, 1),
-        lambda self, value: self._set_Uij(0, 1, value),
+        lambda self: self._get_uij(0, 1),
+        lambda self, value: self._set_uij(0, 1, value),
         doc=_doc_uij.format(0, 1),
     )
     U13 = property(
-        lambda self: self._get_Uij(0, 2),
-        lambda self, value: self._set_Uij(0, 2, value),
+        lambda self: self._get_uij(0, 2),
+        lambda self, value: self._set_uij(0, 2, value),
         doc=_doc_uij.format(0, 2),
     )
     U23 = property(
-        lambda self: self._get_Uij(1, 2),
-        lambda self, value: self._set_Uij(1, 2, value),
+        lambda self: self._get_uij(1, 2),
+        lambda self, value: self._set_uij(1, 2, value),
         doc=_doc_uij.format(1, 2),
     )
 
@@ -463,33 +496,33 @@ def Uisoequiv(self, value):
         """
 
     B11 = property(
-        lambda self: _UtoB * self._get_Uij(0, 0),
-        lambda self, value: self._set_Uij(0, 0, _BtoU * value),
+        lambda self: _UtoB * self._get_uij(0, 0),
+        lambda self, value: self._set_uij(0, 0, _BtoU * value),
         doc=_doc_bii.format(1),
     )
     B22 = property(
-        lambda self: _UtoB * self._get_Uij(1, 1),
-        lambda self, value: self._set_Uij(1, 1, _BtoU * value),
+        lambda self: _UtoB * self._get_uij(1, 1),
+        lambda self, value: self._set_uij(1, 1, _BtoU * value),
         doc=_doc_bii.format(2),
     )
     B33 = property(
-        lambda self: _UtoB * self._get_Uij(2, 2),
-        lambda self, value: self._set_Uij(2, 2, _BtoU * value),
+        lambda self: _UtoB * self._get_uij(2, 2),
+        lambda self, value: self._set_uij(2, 2, _BtoU * value),
         doc=_doc_bii.format(3),
     )
     B12 = property(
-        lambda self: _UtoB * self._get_Uij(0, 1),
-        lambda self, value: self._set_Uij(0, 1, _BtoU * value),
+        lambda self: _UtoB * self._get_uij(0, 1),
+        lambda self, value: self._set_uij(0, 1, _BtoU * value),
         doc=_doc_bij.format(1, 2),
     )
     B13 = property(
-        lambda self: _UtoB * self._get_Uij(0, 2),
-        lambda self, value: self._set_Uij(0, 2, _BtoU * value),
+        lambda self: _UtoB * self._get_uij(0, 2),
+        lambda self, value: self._set_uij(0, 2, _BtoU * value),
         doc=_doc_bij.format(1, 3),
     )
     B23 = property(
-        lambda self: _UtoB * self._get_Uij(1, 2),
-        lambda self, value: self._set_Uij(1, 2, _BtoU * value),
+        lambda self: _UtoB * self._get_uij(1, 2),
+        lambda self, value: self._set_uij(1, 2, _BtoU * value),
         doc=_doc_bij.format(2, 3),
     )
 

tests/test_atom.py

@@ -18,6 +18,7 @@
 import unittest
 
 import numpy
+import pytest
 
 from diffpy.structure.atom import Atom
 from diffpy.structure.lattice import Lattice
@@ -74,6 +75,48 @@ def test___init__(self):
     #       """
     #       return
 
+    def test_msdLat(self):
+        """Check Atom.msdLat."""
+        hexagonal = Lattice(1, 1, 1, 90, 90, 120)
+        atom_1 = Atom("C", [0, 0, 0], lattice=hexagonal, Uisoequiv=0.0123)
+        assert atom_1.msdLat([1, 2, 3]) == pytest.approx(0.0123, rel=0, abs=1e-15)
+        assert atom_1.msdLat([9, 0, -4]) == pytest.approx(0.0123, rel=0, abs=1e-15)
+        U = numpy.array(
+            [
+                [0.010, 0.002, 0.001],
+                [0.002, 0.020, 0.003],
+                [0.001, 0.003, 0.030],
+            ],
+            dtype=float,
+        )
+        atom_2 = Atom("C", [0, 0, 0], lattice=hexagonal, U=U)
+
+        vc = numpy.array([1.2, -0.3, 0.7], dtype=float)
+        vl = hexagonal.fractional(vc)
+
+        assert atom_2.msdLat(vl) == pytest.approx(atom_2.msd_cart(vc), rel=1e-13, abs=1e-13)
+
+    def test_msdCart(self):
+        """Check Atom.msdCart."""
+        hexagonal = Lattice(1, 1, 1, 90, 90, 120)
+        atom_1 = Atom("C", [0, 0, 0], lattice=hexagonal, Uisoequiv=0.0456)
+        assert atom_1.msdCart([1, 0, 0]) == pytest.approx(0.0456, rel=0, abs=1e-15)
+        assert atom_1.msdCart([0, 5, -2]) == pytest.approx(0.0456, rel=0, abs=1e-15)
+        assert atom_1.msdCart([0, 5, -2]) == pytest.approx(0.0456, rel=0, abs=1e-15)
+
+        U = numpy.array(
+            [
+                [0.011, 0.001, 0.000],
+                [0.001, 0.019, 0.002],
+                [0.000, 0.002, 0.027],
+            ],
+            dtype=float,
+        )
+        atom_2 = Atom("C", [0, 0, 0], lattice=hexagonal, U=U)
+
+        vc = numpy.array([0.4, 1.1, -0.6], dtype=float)
+        assert atom_2.msdCart(vc) == pytest.approx(atom_2.msdCart(3.7 * vc), rel=1e-13, abs=1e-13)
+
     def test_xyz_cartn(self):
         """Check Atom.xyz_cartn property."""
         hexagonal = Lattice(1, 1, 1, 90, 90, 120)
@@ -146,7 +189,117 @@ def test_xyz_cartn(self):
 
 # End of class TestAtom
 
+
 # ----------------------------------------------------------------------------
+@pytest.mark.parametrize(
+    "uiso, lattice_vector",
+    [  # C1: isotropic displacement, msd is direction-independent in lattice coordinates.
+        # Expected the msd_latt equals Uisoequiv for any direction.
+        (0.0123, [1, 2, 3]),
+    ],
+)
+def test_msd_latt_isotropic(uiso, lattice_vector):
+    """Check Atom.msd_latt()."""
+    hexagonal = Lattice(1, 1, 1, 90, 90, 120)
+    atom = Atom("C", [0, 0, 0], lattice=hexagonal, Uisoequiv=uiso)
+    actual = atom.msd_latt(lattice_vector)
+    expected = pytest.approx(uiso, rel=0, abs=1e-15)
+    assert actual == expected
+
+
+@pytest.mark.parametrize(
+    "U, cartesian_vector",
+    [  # C2: anisotropic displacement with same physical direction expressed in lattice vs cartesian coords
+        # Expected msd_latt(fractional(cartesian_vector)) == msd_cart(cartesian_vector)
+        (
+            numpy.array(
+                [
+                    [0.010, 0.002, 0.001],
+                    [0.002, 0.020, 0.003],
+                    [0.001, 0.003, 0.030],
+                ],
+                dtype=float,
+            ),
+            numpy.array([1.2, -0.3, 0.7], dtype=float),
+        ),
+        (
+            numpy.array(
+                [
+                    [0.018, -0.001, 0.002],
+                    [-0.001, 0.012, 0.004],
+                    [0.002, 0.004, 0.025],
+                ],
+                dtype=float,
+            ),
+            numpy.array([-0.8, 0.9, 0.1], dtype=float),
+        ),
+    ],
+)
+def test_msd_latt_anisotropic(U, cartesian_vector):
+    """Check Atom.msd_latt() anisotropic coordinate-invariance."""
+    hexagonal = Lattice(1, 1, 1, 90, 90, 120)
+    atom = Atom("C", [0, 0, 0], lattice=hexagonal, U=U)
+    lattice_vector = hexagonal.fractional(cartesian_vector)
+    actual = atom.msd_latt(lattice_vector)
+    expected = pytest.approx(atom.msd_cart(cartesian_vector), rel=1e-13, abs=1e-13)
+    assert actual == expected
+
+
+@pytest.mark.parametrize(
+    "uiso, cartesian_vector",
+    [  # C1: isotropic displacement with msd is direction-independent in cartesian coordinates
+        # Expected msd_cart equals Uisoequiv for any direction
+        (0.0456, [0, 5, -2]),
+    ],
+)
+def test_msd_cart_isotropic(uiso, cartesian_vector):
+    """Check Atom.msd_cart()."""
+    hexagonal = Lattice(1, 1, 1, 90, 90, 120)
+    atom = Atom("C", [0, 0, 0], lattice=hexagonal, Uisoequiv=uiso)
+
+    actual = atom.msd_cart(cartesian_vector)
+    expected = pytest.approx(uiso, rel=0, abs=1e-15)
+    assert actual == expected
+
+
+@pytest.mark.parametrize(
+    "U, cartesian_vector, scale",
+    [  # C2: anisotropic displacement with msd_cart normalizes direction vector internally
+        # Expected msd_cart(cartesian_vector) == msd_cart(scale * cartesian_vector)
+        (
+            numpy.array(
+                [
+                    [0.011, 0.001, 0.000],
+                    [0.001, 0.019, 0.002],
+                    [0.000, 0.002, 0.027],
+                ],
+                dtype=float,
+            ),
+            numpy.array([0.4, 1.1, -0.6], dtype=float),
+            3.7,
+        ),
+        (
+            numpy.array(
+                [
+                    [0.020, 0.003, -0.001],
+                    [0.003, 0.014, 0.002],
+                    [-0.001, 0.002, 0.009],
+                ],
+                dtype=float,
+            ),
+            numpy.array([2.0, -1.0, 0.5], dtype=float),
+            0.25,
+        ),
+    ],
+)
+def test_msd_cart_anisotropic(U, cartesian_vector, scale):
+    """Check Atom.msd_cart() anisotropic normalization invariance."""
+    hexagonal = Lattice(1, 1, 1, 90, 90, 120)
+    atom = Atom("C", [0, 0, 0], lattice=hexagonal, U=U)
+    actual = atom.msd_cart(cartesian_vector)
+    expected = pytest.approx(atom.msd_cart(scale * cartesian_vector), rel=1e-13, abs=1e-13)
+    assert actual == expected
+
 
 if __name__ == "__main__":
     unittest.main()