Update ScatteringData extension so it works with libobjcryst 2022.1.3, allowing the automatic update of the reflection list in a PowderPatternDiffraction when the spacegroup or a lattice parameter changes.

Version 2.2.4

Author: vincefn

CHANGELOG.md

@@ -1,12 +1,43 @@
 # Release notes
 
-## Version X.Y.Z
+## Version 2.2.4
+
+### Changes
+
+- the list of HKL reflections will now be automatically be re-generated 
+  for a PowderPatternDiffraction when the Crystal's spacegroup changes,  
+  or the lattice parameters are modified by more than 0.5%
+
+### Fixes
+
+- Fixed the powder pattern indexing test
+
+## Version 2.2.3
+
+### Added
+
+- Support for windows install (works with python 3.7, and
+  also -only with pypy- 3.8 and 3.9)
+- Native support for Apple arm64 (M1, M2) processors
+- Fourier maps calculation
+- Add gDiffractionDataSingleCrystalRegistry to globals
+
+## Version 2.2.2
+
+### Changes
+
+- Add correct wrapping for C++-instantiated objects available through global 
+  registries, e.g. when loading an XML file. The objects are decorated with 
+  the python functions when accessed through the global registries GetObj()
+- Moved global object registries to pyobjcryst.globals
+- Update documentation
 
 ### Fixed
 
 - Fix access to PRISM_TETRAGONAL_DICAP, PRISM_TRIGONAL, 
   ICOSAHEDRON and TRIANGLE_PLANE.
-
+- Fix powder pattern plot issues (NaN and update of hkl text with recent 
+  matplotlib versions)
 
 ## Version 2.2.1 -- 2021-11-28
 

conda-recipe/conda_build_config.yaml

@@ -1,5 +1,6 @@
 python:
   - 3.10
+  - 3.11
   - 3.9
   - 3.8
   - 3.7

conda-recipe/meta.yaml

@@ -26,7 +26,7 @@ requirements:
     - python
     - pip
     - numpy {{ numpy }}
-    - libobjcryst 2022.1.2
+    - libobjcryst 2022.1.3
     - boost {{ boost }}
 
   run:

setup.py

@@ -20,7 +20,7 @@
 
 # Use this version when git data are not available as in a git zip archive.
 # Update when tagging a new release.
-FALLBACK_VERSION = '2.2.3'
+FALLBACK_VERSION = '2.2.4'
 
 # define extension arguments here
 ext_kws = {

src/extensions/scatteringdata_ext.cpp

@@ -92,10 +92,10 @@ void wrap_scatteringdata()
         // Have to convert from Python array to C++ array
         //.def("SetHKL", &ScatteringData::SetHKL)
         .def("GenHKLFullSpace2",
-                &ScatteringData::GenHKLFullSpace2,
+                (void (ScatteringData::*)(const REAL,const bool)) &ScatteringData::GenHKLFullSpace2,
                 (bp::arg("maxsithsl"), bp::arg("unique")=false))
         .def("GenHKLFullSpace",
-                &ScatteringData::GenHKLFullSpace,
+                (void (ScatteringData::*)(const REAL,const bool))  &ScatteringData::GenHKLFullSpace,
                 (bp::arg("maxtheta"), bp::arg("unique")=false))
         // have to figure this out
         //.def("GetRadiationType", &ScatteringData::GetRadiationType,

src/pyobjcryst/tests/testpowderpattern.py

@@ -218,6 +218,26 @@ def test_spacegroup_explorer(self):
         #     for s in spgex.GetScores():
         #         print(s)
 
+    def test_update_nbrefl(self):
+        c = loadcifdata("paracetamol.cif")
+        p = PowderPattern()
+        p.SetWavelength(1.5)
+        x = np.linspace(0, 40, 4000)
+        p.SetPowderPatternX(np.deg2rad(x))
+        pd = p.AddPowderPatternDiffraction(c)
+        p.GetPowderPatternCalc()
+        self.assertEqual(pd.GetNbRefl(), 89)
+        # Change lattice parameter, the reflection list is updated
+        # during the next powder pattern calculation
+        c.a *= 1.1
+        p.GetPowderPatternCalc()
+        self.assertEqual(pd.GetNbRefl(), 92)
+        # Change the spacegroup, the reflection list is updated
+        # during the next powder pattern calculation
+        c.GetSpaceGroup().ChangeSpaceGroup("P1")
+        p.GetPowderPatternCalc()
+        self.assertEqual(pd.GetNbRefl(), 187)
+
     # def test_SetScaleFactor(self):  assert False