61 lines
2.1 KiB
C++
61 lines
2.1 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#ifndef JFJOCH_INDEXANDREFINE_H
|
|
#define JFJOCH_INDEXANDREFINE_H
|
|
|
|
#include <vector>
|
|
#include <mutex>
|
|
|
|
#include "../common/DiffractionSpot.h"
|
|
#include "../common/DiffractionExperiment.h"
|
|
#include "bragg_prediction/BraggPrediction.h"
|
|
#include "indexing/IndexerThreadPool.h"
|
|
#include "lattice_search/LatticeSearch.h"
|
|
#include "RotationIndexer.h"
|
|
#include "RotationParameters.h"
|
|
|
|
class IndexAndRefine {
|
|
const bool index_ice_rings;
|
|
const DiffractionExperiment& experiment;
|
|
const DiffractionGeometry geom_;
|
|
|
|
std::optional<CrystalLattice> indexed_lattice;
|
|
|
|
std::optional<GoniometerAxis> axis_;
|
|
|
|
IndexerThreadPool *indexer_;
|
|
std::unique_ptr<RotationIndexer> rotation_indexer;
|
|
|
|
RotationParameters rotation_parameters;
|
|
|
|
struct IndexingOutcome {
|
|
std::optional<CrystalLattice> lattice_candidate;
|
|
DiffractionExperiment experiment;
|
|
LatticeMessage symmetry{
|
|
.centering = 'P',
|
|
.niggli_class = 0,
|
|
.crystal_system = gemmi::CrystalSystem::Triclinic
|
|
};
|
|
bool beam_center_updated = false;
|
|
|
|
explicit IndexingOutcome(const DiffractionExperiment& experiment_ref)
|
|
: experiment(experiment_ref) {}
|
|
};
|
|
|
|
IndexingOutcome DetermineLatticeAndSymmetry(DataMessage &msg);
|
|
void RefineGeometryIfNeeded(DataMessage &msg, IndexingOutcome &outcome);
|
|
void QuickPredictAndIntegrate(DataMessage &msg,
|
|
const SpotFindingSettings &spot_finding_settings,
|
|
const CompressedImage &image,
|
|
BraggPrediction &prediction,
|
|
const IndexingOutcome &outcome);
|
|
public:
|
|
IndexAndRefine(const DiffractionExperiment &x, IndexerThreadPool *indexer);
|
|
void ProcessImage(DataMessage &msg, const SpotFindingSettings &settings, const CompressedImage &image, BraggPrediction &prediction);
|
|
std::optional<RotationIndexerResult> Finalize();
|
|
};
|
|
|
|
|
|
#endif //JFJOCH_INDEXANDREFINE_H
|