8d0cd19e48
The rot3d combine emits fulls with partiality == 1 and image_scale_corr == 1, so the fulls are only ever scaled as per-frame partials upstream - their per-frame scale G is fit through the rocking-curve/partiality model (G*partiality*B*lp*Itrue - Iobs) and so absorbs any model error. XDS/DIALS instead scale the 3D-integrated fulls directly. --scale-fulls inserts a second scaling pass on the combined fulls with the Unity model (G*Itrue - I_full, no partiality term), between Combine3D and MergeOnTheFly, reusing ScaleOnTheFly on a Unity-configured experiment copy. It is a pure post-correction (updates the fulls' image_scale_corr 1 -> 1/G, no re-combine). HEWL crystal 2, anomalous S-peak height vs XDS: 0.53x -> 0.57x and ISa 9.4 -> 10.5 - improving precision and accuracy together (not the CC1/2-up / anomalous-down trade-off of outlier rejection). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
111 lines
4.5 KiB
C++
111 lines
4.5 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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// Global (joint) scaling instead of the alternating merge/scale loop: refine all per-image
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// scales, mosaicities and the shared per-HKL intensities together in one Ceres problem.
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bool global_scaling = false;
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// XDS-order scaling: after the rot3d combine, refit a per-frame scale on the combined fulls
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// (Unity model, no partiality term) so the per-frame scale is decoupled from rocking-curve
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// model error. Only meaningful with -P rot3d.
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bool scale_fulls = false;
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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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