Use phase class2

.github/workflows/build.yml

@@ -46,7 +46,7 @@ jobs:
           - os: ubuntu-latest
             python-version: 3.8
             OLDEST_SUPPORTED_VERSION: true
-            DEPENDENCIES: diffpy.structure==3.0.2 matplotlib==3.5 numpy==1.17.3 orix==0.9.0 scipy==1.8 tqdm==4.9
+            DEPENDENCIES: diffpy.structure==3.0.2 matplotlib==3.5 numpy==1.17.3 orix==0.11.0 scipy==1.8 tqdm==4.9
             LABEL: -oldest
     steps:
       - uses: actions/checkout@v4

diffsims/crystallography/reciprocal_lattice_vector.py

@@ -18,6 +18,7 @@
 
 from collections import defaultdict
 from copy import deepcopy
+from typing import Tuple
 
 from diffpy.structure.symmetryutilities import expandPosition
 from diffpy.structure import Structure
@@ -122,10 +123,11 @@ def __init__(self, phase, xyz=None, hkl=None, hkil=None):
 
         self._theta = np.full(self.shape, np.nan)
         self._structure_factor = np.full(self.shape, np.nan, dtype="complex128")
+        self._intensity = np.full(self.shape, np.nan)
 
     def __getitem__(self, key):
-        miller_new = self.to_miller().__getitem__(key)
-        rlv_new = self.from_miller(miller_new)
+        new_data = self.data[key]
+        rlv_new = self.__class__(self.phase, xyz=new_data)
 
         if np.isnan(self.structure_factor).all():
             rlv_new._structure_factor = np.full(
@@ -139,6 +141,18 @@ def __getitem__(self, key):
         else:
             rlv_new._theta = self.theta[key]
 
+        if np.isnan(self.intensity).all():
+            rlv_new._intensity = np.full(rlv_new.shape, np.nan)
+        else:
+            slic = self.intensity[key]
+            if not hasattr(slic, "__len__"):
+                slic = np.array(
+                    [
+                        slic,
+                    ]
+                )
+            rlv_new._intensity = slic
+
         return rlv_new
 
     def __repr__(self):
@@ -502,6 +516,28 @@ def scattering_parameter(self):
 
         return 0.5 * self.gspacing
 
+    @property
+    def intensity(self):
+        return self._intensity
+
+    @intensity.setter
+    def intensity(self, value):
+        if not hasattr(value, "__len__"):
+            value = np.array(
+                [
+                    value,
+                ]
+                * self.size
+            )
+        if len(value) != self.size:
+            raise ValueError("Length of intensity array must match number of vectors")
+        self._intensity = np.array(value)
+
+    def rotate_from_matrix(self, rotation_matrix):
+        return ReciprocalLatticeVector(
+            phase=self.phase, xyz=np.matmul(rotation_matrix.T, self.data.T).T
+        )
+
     @property
     def structure_factor(self):
         r"""Kinematical structure factors :math:`F`.
@@ -1070,7 +1106,7 @@ def from_highest_hkl(cls, phase, hkl):
         return cls(phase, hkl=idx).unique()
 
     @classmethod
-    def from_min_dspacing(cls, phase, min_dspacing=0.7):
+    def from_min_dspacing(cls, phase, min_dspacing=0.7, include_zero_beam=False):
         """Create a set of unique reciprocal lattice vectors with a
         a direct space interplanar spacing greater than a lower
         threshold.
@@ -1083,6 +1119,8 @@ def from_min_dspacing(cls, phase, min_dspacing=0.7):
             Smallest interplanar spacing to consider. Default is 0.7,
             in the unit used to define the lattice parameters in
             ``phase``, which is assumed to be Ångström.
+        include_zero_beam: bool
+            If ``True``, include the zero beam in the set of vectors.
 
         Examples
         --------
@@ -1128,6 +1166,8 @@ def from_min_dspacing(cls, phase, min_dspacing=0.7):
         dspacing = 1 / phase.structure.lattice.rnorm(hkl)
         idx = dspacing >= min_dspacing
         hkl = hkl[idx]
+        if include_zero_beam:
+            hkl = np.vstack((hkl, np.zeros(3, dtype=int)))
         return cls(phase, hkl=hkl).unique()
 
     @classmethod

diffsims/generators/__init__.py

@@ -26,12 +26,14 @@
     rotation_list_generators,
     sphere_mesh_generators,
     zap_map_generator,
+    simulation_generator,
 )
 
 __all__ = [
     "diffraction_generator",
     "library_generator",
     "rotation_list_generators",
     "sphere_mesh_generators",
+    "simulation_generator",
     "zap_map_generator",
 ]