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IndexAndRefine: Use small angle approximation for optimizing rotation data

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This commit is contained in:
leonarski_f
2026-01-30 14:44:54 +01:00
parent 52339a7f85
commit a5e582574e
4 changed files with 84 additions and 49 deletions
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image_analysis/IndexAndRefine.cpp
+39 -32
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@@ -9,7 +9,7 @@
#include "indexing/AnalyzeIndexing.h"
#include "indexing/FFTIndexer.h"
#include "lattice_search/LatticeSearch.h"
#include "geom_refinement/SimpleRotXtalOptimizer.h"
IndexAndRefine::IndexAndRefine(const DiffractionExperiment &x, IndexerThreadPool *indexer)
: index_ice_rings(x.GetIndexingSettings().GetIndexIceRings()),
@@ -93,42 +93,49 @@ 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()) {
data.refine_beam_center = false;
data.refine_unit_cell = false;
}
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
};
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;
}
if (outcome.symmetry.crystal_system == gemmi::CrystalSystem::Trigonal)
data.crystal_system = gemmi::CrystalSystem::Hexagonal;
outcome.lattice_candidate = data.latt;
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;
}
if (outcome.beam_center_updated) {
msg.beam_corr_x = data.beam_corr_x;
msg.beam_corr_y = data.beam_corr_y;
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;
}
}
}