e4b3064254
Reference dataset (a): LoadReferenceMtz adds column selection + cell/SG/resolution + a data-vs-reference consistency check; jfjoch_process/jfjoch_scale gain --reference-column; the viewer gets a Reference section in the MX settings dock (worker-owned, independent of the loaded dataset) that flows into reprocessing jobs. 3D combine (-P rot3d): Combine3D weight-sums a reflection's per-frame partials into one counting-limited full before merging (orthogonal ScalingSettings::combine_3d flag, not a partiality model), with a de-biased Poisson variance. Crystal 2: ISa 1.7->8.4, R-meas ~67%->18.9%, intensities unchanged (CCref held). Quality metrics (b): R-meas (Diederichs-Karplus) + redundancy columns in MergeStats; ISa logged. jfjoch fulls 18.9% vs XDS 4.5% (same ASU/run). Profile-fit integrator (experimental): ProfileIntegrate2D (--integrator gaussian|empirical) is a reference-free, rot3d-compatible profile-fit extraction (the decomposed PixelRefine intensity step). Gaussian: R-meas 18.9->14.6%, ISa ->9.5. Anisotropy/per-region add nothing (the discriminating info is in the discarded rocking direction). See NEXTGEN_INTEGRATOR.md. --dump-observations exports the unmerged fulls for XDS comparison. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
104 lines
4.0 KiB
C++
104 lines
4.0 KiB
C++
// SPDX-FileCopyrightText: 2026 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 <atomic>
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#include <optional>
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#include <string>
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#include <vector>
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#include "../common/DiffractionExperiment.h"
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#include "../common/PixelMask.h"
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#include "../common/CrystalLattice.h"
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#include "../common/Reflection.h" // MergedReflection
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#include "../common/JFJochMessages.h" // DataMessage
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#include "../common/JFJochReceiverPlots.h" // MeanProcessingTime
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#include "../image_analysis/spot_finding/SpotFindingSettings.h"
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class JFJochHDF5Reader;
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// Offline reprocessing of a stored Jungfraujoch HDF5 dataset, shared by jfjoch_process,
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// jfjoch_azint and (later) the viewer. The full processing workflow lives here, not in the CLIs:
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// setup, an optional two-pass rotation-indexing pre-pass, a parallel per-image loop (std::thread),
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// an optional scaling/merging post-pass, and the _process.h5 output. The detector geometry and all
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// algorithm settings are configured on the DiffractionExperiment by the caller; ProcessConfig only
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// carries run control. Cancellable from any thread (e.g. SIGINT or a GUI button) via Cancel().
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enum class ProcessMode {
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AzimuthalIntegration, // preprocess + azimuthal integration only (jfjoch_azint)
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FullAnalysis // spot finding + indexing + refinement + integration (jfjoch_process)
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};
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struct ProcessConfig {
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ProcessMode mode = ProcessMode::FullAnalysis;
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int start_image = 0;
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int end_image = -1; // -1 => to the end of the dataset
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int stride = 1;
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int nthreads = 1;
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// Output prefix for the _process.h5 (and scaled reflections). Empty => process without writing.
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std::string output_prefix;
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SpotFindingSettings spot_finding; // FullAnalysis spot finding
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// Rotation indexing (FullAnalysis)
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bool rotation_indexing = false;
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bool two_pass_rotation = true;
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bool reuse_rotation_spots = true;
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int rotation_indexing_image_count = 30;
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std::optional<CrystalLattice> forced_rotation_lattice;
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// Scaling / merging (FullAnalysis). reference_data (from a reference MTZ) also drives the
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// per-image live scaling path when present.
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bool run_scaling = false;
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int64_t scaling_iter = 3;
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std::vector<MergedReflection> reference_data;
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// Diagnostic: if set, the -P rot3d combine writes the unmerged fulls here (for comparison vs XDS).
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std::string observation_dump_path;
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};
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struct ProcessResult {
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bool cancelled = false;
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uint64_t images_processed = 0;
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double processing_time_s = 0.0;
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double frame_rate_hz = 0.0;
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double throughput_MBs = 0.0;
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std::optional<float> indexing_rate;
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std::optional<UnitCell> consensus_cell;
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bool rotation_lattice_found = false;
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MeanProcessingTime mean_processing_time{};
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std::optional<std::string> written_master_path;
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std::string merge_statistics_text; // populated when scaling/merging ran
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};
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// Callbacks for progress and live results. Methods may be called from worker threads, so an
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// implementation must be thread-safe. The default no-ops suit the CLIs.
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class JFJochProcessObserver {
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public:
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virtual ~JFJochProcessObserver() = default;
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virtual void OnPhase(const std::string &phase) {}
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virtual void OnProgress(uint64_t done, uint64_t total) {}
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virtual void OnImageProcessed(const DataMessage &msg) {}
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};
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class JFJochProcess {
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JFJochHDF5Reader &reader_;
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DiffractionExperiment experiment_;
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PixelMask pixel_mask_;
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ProcessConfig config_;
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std::atomic<bool> cancelled_{false};
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public:
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JFJochProcess(JFJochHDF5Reader &reader, DiffractionExperiment experiment,
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PixelMask pixel_mask, ProcessConfig config);
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// Runs the configured workflow to completion or until Cancel(). Throws on setup failure.
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ProcessResult Run(JFJochProcessObserver *observer = nullptr);
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// Request cancellation; safe to call from any thread (the worker loop checks between images).
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void Cancel() { cancelled_ = true; }
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bool IsCancelled() const { return cancelled_; }
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};
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