Add additional reflection properties to save after indexing.

toastisme · Jul 18, 2024 · a880cda · a880cda
1 parent 153f5a7
commit a880cda
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Showing 2 changed files with 15 additions and 2 deletions.
diff --git a/newsfragments/XXX.misc b/newsfragments/XXX.misc
@@ -0,0 +1 @@
+Add additional reflection properties to save after indexing.
diff --git a/src/dials/algorithms/indexing/indexer.py b/src/dials/algorithms/indexing/indexer.py
@@ -995,12 +995,24 @@ def index_reflections(self, experiments, reflections):
  def refine(self, experiments, reflections):
  from dials.algorithms.indexing.refinement import refine
 
+ properties_to_save = [
+ "xyzcal.mm",
+ "entering",
+ "wavelength_cal",
+ "s0_cal",
+ "tof_cal",
+ ]
+
  refiner, refined, outliers = refine(self.all_params, reflections, experiments)
  if outliers is not None:
  reflections["id"].set_selected(outliers, -1)
+
  predicted = refiner.predict_for_indexed()
- reflections["xyzcal.mm"] = predicted["xyzcal.mm"]
- reflections["entering"] = predicted["entering"]
+
+ for i in properties_to_save:
+ if i in predicted:
+ reflections[i] = predicted[i]
+
  reflections.unset_flags(
  flex.bool(len(reflections), True), reflections.flags.centroid_outlier
  )