IndexAndRefine: Simple optimization was not good enough - using a non-linear solver leads to considerably better predictions.

image_analysis/IndexAndRefine.cpp

@@ -93,49 +93,43 @@ void IndexAndRefine::RefineGeometryIfNeeded(DataMessage &msg, IndexAndRefine::In
     if (!outcome.lattice_candidate)
         return;
 
+    XtalOptimizerData data{
+        .geom = outcome.experiment.GetDiffractionGeometry(),
+        .latt = *outcome.lattice_candidate,
+        .crystal_system = outcome.symmetry.crystal_system,
+        .min_spots = experiment.GetIndexingSettings().GetViableCellMinSpots(),
+        .refine_beam_center = true,
+        .refine_distance_mm = false,
+        .refine_detector_angles = false,
+        .max_time = 0.04 // 40 ms is max allowed time for the operation
+    };
+
     if (experiment.IsRotationIndexing()) {
-        SimpleRotXtalOptimizerData data{
-            .geom = outcome.experiment.GetDiffractionGeometry(),
-            .latt = *outcome.lattice_candidate,
-            .min_spots = experiment.GetIndexingSettings().GetViableCellMinSpots(),
-        };
-        if (SimpleRotXtalOptimizer(data, msg.spots)) {
-            outcome.lattice_candidate = data.latt;
-        }
-    } else {
-        XtalOptimizerData data{
-            .geom = outcome.experiment.GetDiffractionGeometry(),
-            .latt = *outcome.lattice_candidate,
-            .crystal_system = outcome.symmetry.crystal_system,
-            .min_spots = experiment.GetIndexingSettings().GetViableCellMinSpots(),
-            .refine_beam_center = true,
-            .refine_distance_mm = false,
-            .refine_detector_angles = false,
-            .max_time = 0.04 // 40 ms is max allowed time for the operation
-        };
+        data.refine_beam_center = false;
+        data.refine_rotation_axis = false;
+        data.refine_unit_cell = false;
+    }
 
+    if (outcome.symmetry.crystal_system == gemmi::CrystalSystem::Trigonal)
+        data.crystal_system = gemmi::CrystalSystem::Hexagonal;
 
-        if (outcome.symmetry.crystal_system == gemmi::CrystalSystem::Trigonal)
-            data.crystal_system = gemmi::CrystalSystem::Hexagonal;
+    switch (experiment.GetIndexingSettings().GetGeomRefinementAlgorithm()) {
+        case GeomRefinementAlgorithmEnum::None:
+            break;
+        case GeomRefinementAlgorithmEnum::BeamCenter:
+            if (XtalOptimizer(data, msg.spots)) {
+                outcome.experiment.BeamX_pxl(data.geom.GetBeamX_pxl())
+                        .BeamY_pxl(data.geom.GetBeamY_pxl());
+                outcome.beam_center_updated = true;
+            }
+            break;
+    }
 
-        switch (experiment.GetIndexingSettings().GetGeomRefinementAlgorithm()) {
-            case GeomRefinementAlgorithmEnum::None:
-                break;
-            case GeomRefinementAlgorithmEnum::BeamCenter:
-                if (XtalOptimizer(data, msg.spots)) {
-                    outcome.experiment.BeamX_pxl(data.geom.GetBeamX_pxl())
-                                          .BeamY_pxl(data.geom.GetBeamY_pxl());
-                    outcome.beam_center_updated = true;
-                }
-                break;
-        }
+    outcome.lattice_candidate = data.latt;
 
-        outcome.lattice_candidate = data.latt;
-
-        if (outcome.beam_center_updated) {
-            msg.beam_corr_x = data.beam_corr_x;
-            msg.beam_corr_y = data.beam_corr_y;
-        }
+    if (outcome.beam_center_updated) {
+        msg.beam_corr_x = data.beam_corr_x;
+        msg.beam_corr_y = data.beam_corr_y;
     }
 }