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IndexAndRefine: Work in progress

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This commit is contained in:
leonarski_f
2025-11-30 09:52:08 +01:00
parent a08cc17f9f
commit 222b28c224
1 changed files with 27 additions and 24 deletions
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image_analysis/IndexAndRefine.cpp
+27 -24
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@@ -9,6 +9,7 @@
#include "indexing/AnalyzeIndexing.h"
#include "indexing/FFTIndexer.h"
#include "lattice_search/LatticeSearch.h"
#include <iostream>
IndexAndRefine::IndexAndRefine(const DiffractionExperiment &x, IndexerThreadPool *indexer)
: min_accum_angle_deg(x.GetIndexingSettings().GetRotationIndexingMinAngularRange_deg()),
@@ -198,10 +199,14 @@ void IndexAndRefine::ProcessImage(DataMessage &msg,
.crystal_system = search_result_.system
};
beam_center_updated = true;
experiment_copy.BeamX_pxl(updated_geom_.GetBeamX_pxl())
.BeamY_pxl(updated_geom_.GetBeamY_pxl())
.DetectorDistance_mm(updated_geom_.GetDetectorDistance_mm());
}
}
if (lattice_candidate) {
XtalOptimizerData data{
.geom = updated_geom_,
.latt = lattice_candidate.value(),
@@ -225,36 +230,34 @@ void IndexAndRefine::ProcessImage(DataMessage &msg,
}
break;
}
if (XtalOptimizer(data, msg.spots)) {
if (AnalyzeIndexing(msg, experiment, data.latt)) {
msg.lattice_type = symmetry;
if (AnalyzeIndexing(msg, experiment, data.latt)) {
msg.lattice_type = symmetry;
float ewald_dist_cutoff = 0.001f;
float ewald_dist_cutoff = 0.001f;
if (msg.profile_radius)
ewald_dist_cutoff = msg.profile_radius.value() * 2.0f;
if (experiment.GetBraggIntegrationSettings().GetFixedProfileRadius_recipA())
ewald_dist_cutoff = experiment.GetBraggIntegrationSettings().GetFixedProfileRadius_recipA().value()
* 3.0f;
if (msg.profile_radius)
ewald_dist_cutoff = msg.profile_radius.value() * 2.0f;
if (experiment.GetBraggIntegrationSettings().GetFixedProfileRadius_recipA())
ewald_dist_cutoff = experiment.GetBraggIntegrationSettings().GetFixedProfileRadius_recipA().value()
* 3.0f;
if (beam_center_updated) {
msg.beam_corr_x = data.beam_corr_x;
msg.beam_corr_y = data.beam_corr_y;
}
if (beam_center_updated) {
msg.beam_corr_x = data.beam_corr_x;
msg.beam_corr_y = data.beam_corr_y;
}
if (spot_finding_settings.quick_integration) {
auto res = BraggIntegrate2D(experiment_copy, image, *lattice_candidate,
prediction, ewald_dist_cutoff, msg.number, symmetry.centering);
if (spot_finding_settings.quick_integration) {
auto res = BraggIntegrate2D(experiment_copy, image, *lattice_candidate,
prediction, ewald_dist_cutoff, msg.number, symmetry.centering);
constexpr size_t kMaxReflections = 10000;
if (res.size() > kMaxReflections) {
msg.reflections.assign(res.begin(), res.begin() + kMaxReflections);
} else
msg.reflections = res;
constexpr size_t kMaxReflections = 10000;
if (res.size() > kMaxReflections) {
msg.reflections.assign(res.begin(), res.begin() + kMaxReflections);
} else
msg.reflections = res;
CalcISigma(msg);
CalcWilsonBFactor(msg);
}
CalcISigma(msg);
CalcWilsonBFactor(msg);
}
}
}