leonarski_fandClaude Opus 4.8
4cda46c6b0
Replace the free functions BraggIntegrate2D/ProfileIntegrate2D with the BraggIntegrationEngine (CPU/GPU) as the live integrator. - IndexAndRefine no longer holds the integrator: ProcessImage takes a per-worker BraggIntegrateFn callback (ProcessImage is called concurrently by the shared IndexAndRefine, so the stateful engine must not be a member). - WithoutFPGA/jfjoch_process: owns a GPU engine when a GPU is present, else CPU, and passes the GPU-resident preprocessed buffer so integration runs on-device. - AfterFPGA: forces CPU and integrates straight off the assembled CompressedImage via a templated per-pixel sampler - only the reflection-disk pixels are read, no whole-image copy (the FPGA host runs up to 36 GB/s). Sampler maps type min/max to INT32_MIN/INT32_MAX on read; special/saturation only, no +/-1 band. - Remove BraggIntegrate2D/ProfileIntegrate2D and their test; keep IntegratorMode. Prediction: buffer up to 20000 candidates but return the 10000 closest to the Ewald sphere (deterministic partial_sort on |dist_ewald|, hkl tiebreak) instead of the GPU atomic-fill order. Serialized output stays <=10000, so the frame transport headroom and its CBOR guard are unchanged. integration_model exposed via OpenAPI (bragg_integration_settings schema, /config/bragg_integration PUT/GET, added to jfjoch_settings and jfjoch_statistics) and the frontend (BraggIntegrationSettings dropdown). Regenerated C++/TS clients and redoc. Validated old-vs-new on all 18 /data/rotation_test crystals: indexing rate and space group bit-identical; ISa/CC identical on 16/18 (one improved, EcwtAL500 ISa 0.0->6.7); new CompressedImage-vs-buffer and GPU-vs-CPU parity tests pass. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
104 lines
4.2 KiB
C++
104 lines
4.2 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include <vector>
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#include <mutex>
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#include <functional>
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#include "../common/DiffractionSpot.h"
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#include "../common/DiffractionExperiment.h"
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#include "../common/AzimuthalIntegrationMapping.h"
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#include "../common/AzimuthalIntegrationProfile.h"
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#include "../common/Reflection.h"
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#include "bragg_prediction/BraggPrediction.h"
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#include "indexing/IndexerThreadPool.h"
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#include "lattice_search/LatticeSearch.h"
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#include "rotation_indexer/RotationIndexer.h"
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#include "rotation_indexer/RotationIndexerCounter.h"
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#include "RotationParameters.h"
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#include "scale_merge/ScaleOnTheFly.h"
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#include "scale_merge/ScalingResult.h"
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#include "IntegrationOutcome.h"
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// Integrates the predicted reflections off whatever image the caller holds: the preprocessed GPU/CPU
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// buffer on the WithoutFPGA path (GPU when available), or the assembled detector image read straight,
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// on the CPU, on the forced-CPU FPGA path. Keeps IndexAndRefine independent of the image representation.
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using BraggIntegrateFn = std::function<std::vector<Reflection>(
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const std::vector<Reflection> &predicted, size_t npredicted, int64_t image_number)>;
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class IndexAndRefine {
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const bool index_ice_rings;
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const DiffractionExperiment& experiment;
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const DiffractionGeometry geom_;
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std::optional<CrystalLattice> indexed_lattice;
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std::optional<GoniometerAxis> axis_;
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IndexerThreadPool *indexer_;
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std::unique_ptr<RotationIndexer> rotation_indexer;
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RotationIndexerCounter rotation_indexer_counter;
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RotationParameters rotation_parameters;
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struct IndexingOutcome {
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std::optional<CrystalLattice> lattice_candidate;
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std::vector<CrystalLattice> extra_lattice_candidates;
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std::vector<Coord> extra_lattice_rotations;
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DiffractionExperiment experiment;
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LatticeMessage symmetry{
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.centering = 'P',
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.niggli_class = 0,
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.crystal_system = gemmi::CrystalSystem::Triclinic
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};
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bool beam_center_updated = false;
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explicit IndexingOutcome(const DiffractionExperiment& experiment_ref)
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: experiment(experiment_ref) {}
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};
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mutable std::mutex reflections_mutex;
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std::vector<IntegrationOutcome> integration_outcome;
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std::vector<float> mosaicity;
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std::vector<float> scale_cc;
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std::vector<std::optional<UnitCell> > unit_cells;
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IndexingOutcome DetermineLatticeAndSymmetryRotation(DataMessage &msg);
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IndexingOutcome DetermineLatticeAndSymmetry(DataMessage &msg);
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void RefineGeometryIfNeeded(DataMessage &msg, IndexingOutcome &outcome);
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void QuickPredictAndIntegrate(DataMessage &msg,
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const SpotFindingSettings &spot_finding_settings,
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BraggPrediction &prediction,
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const BraggIntegrateFn &integrate,
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const IndexingOutcome &outcome);
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std::unique_ptr<ScaleOnTheFly> scaling_engine;
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void ScaleImage(DataMessage &msg, IntegrationOutcome& outcome);
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std::optional<float> RotationAngle(int64_t image) const; // mid-exposure angle for the indexer
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public:
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IndexAndRefine(const DiffractionExperiment &x, IndexerThreadPool *indexer);
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void AddImageToRotationIndexer(DataMessage &msg);
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void ForceRotationIndexerLattice(const CrystalLattice& lattice);
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void ProcessImage(DataMessage &msg, const SpotFindingSettings &settings,
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BraggPrediction &prediction, const BraggIntegrateFn &integrate);
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IndexAndRefine& ReferenceIntensities(std::vector<MergedReflection> &reference);
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ScalingResult ScaleAllImages(const std::vector<MergedReflection> &reference, size_t nthreads = 0);
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std::optional<RotationIndexerResult> FinalizeRotationIndexing();
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std::optional<UnitCell> GetConsensusUnitCell() const;
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// Not thread safe, need to be run after processing is all done
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const std::vector<float> &GetImageCC() const;
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const std::vector<std::optional<UnitCell> > &GetUnitCells() const;
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std::vector<IntegrationOutcome> &GetIntegrationOutcome();
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const std::vector<IntegrationOutcome> &GetIntegrationOutcome() const;
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};
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