Scaling/Merging: Work in progress to improve the information that is fed to scaling. This is a mess at the moment - with redundant data structures, etc. - will clean this up, later.

image_analysis/IndexAndRefine.cpp

@@ -18,7 +18,8 @@ IndexAndRefine::IndexAndRefine(const DiffractionExperiment &x, IndexerThreadPool
       indexer_(indexer) {
     if (indexer && x.IsRotationIndexing())
         rotation_indexer = std::make_unique<RotationIndexer>(x, *indexer);
-    reflections.resize(x.GetImageNum());
+    integration_outcome.resize(x.GetImageNum());
+
     mosaicity.resize(x.GetImageNum(), NAN);
     scale_cc.resize(x.GetImageNum(), 0);
     unit_cells.resize(x.GetImageNum());
@@ -233,7 +234,14 @@ void IndexAndRefine::QuickPredictAndIntegrate(DataMessage &msg,
 
     {
         std::unique_lock ul(reflections_mutex);
-        reflections[msg.number] = msg.reflections; // Image is not processed twice, so thread-safe in principle, but better safe than sorry :)
+        integration_outcome[msg.number] = IntegrationOutcome{
+            .geom = outcome.experiment.GetDiffractionGeometry(),
+            .latt = latt,
+            .reflections = msg.reflections,
+            .mosaicity_deg = msg.image_scale_mosaicity,
+            .image_scale_b_factor_Ang2 = msg.image_scale_b_factor,
+            .image_scale_cc = msg.image_scale_cc,
+        };
     }
 }
 
@@ -302,17 +310,13 @@ void IndexAndRefine::ScaleImage(DataMessage &msg) {
 
 ScalingResult IndexAndRefine::ScaleAllImages(const std::vector<MergedReflection> &reference, size_t nthreads) {
     ScaleOnTheFly scaling(experiment, reference);
-    auto result = scaling.Scale(reflections, mosaicity, nthreads);
-    scale_cc = result.image_cc;
-    return result;
-}
+    scaling.Scale(integration_outcome, nthreads);
+    scale_cc.resize(integration_outcome.size());
 
-const std::vector<std::vector<Reflection> > &IndexAndRefine::GetReflections() const {
-    return reflections;
-}
+    for (int i = 0; i < integration_outcome.size(); i++)
+        scale_cc.at(i) = integration_outcome[i].image_scale_cc.value_or(NAN);
 
-std::vector<std::vector<Reflection> > &IndexAndRefine::GetReflections() {
-    return reflections;
+    return ScalingResult(integration_outcome);
 }
 
 const std::vector<float> &IndexAndRefine::GetImageCC() const {
@@ -387,4 +391,12 @@ std::optional<UnitCell> IndexAndRefine::GetConsensusUnitCell() const {
     }
 
     return MeanUnitCell(accepted);
-}
+}
+
+std::vector<IntegrationOutcome> &IndexAndRefine::GetIntegrationOutcome() {
+    return integration_outcome;
+}
+
+const std::vector<IntegrationOutcome> &IndexAndRefine::GetIntegrationOutcome() const {
+    return integration_outcome;
+}