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This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use. * **rugnux: significantly better quality of results, and faster.** A large rework of integration, scaling, merging, geometry refinement and space-group determination, together with measurements the program previously made no attempt at - the direct beam before indexing, the beam stop, the goniometer rotation scale, and the stretches of a sweep the crystal did not deliver. A rotation dataset typically gains observations at better <I/sigma> and R_meas, and every `mx` and `scale` run writes a `<prefix>_report.txt` results report modelled on XDS's `CORRECT.LP`. Many defaults moved with it: spot detection is self-calibrating, beam-stop detection and rotation geometry post-refinement are on, resolution limits default to as far as the detector reaches, and ice-ring handling engages only where the crystal is measured to have ice. * **jfjoch_viewer:** the beam-stop shadow, the detector calibration and the beam-centre measurement are reachable from "Analyze dataset"; the settings panel reports how the sample moved and how polarized the beam was; image rendering and interaction are faster. * **Performance:** bitshuffle+LZ4 images are decoded on the GPU rather than on the host, with the bitshuffle inverse fused into preprocessing so the decompressed frame is never held in device memory. * **Broker, writer, packaging and build:** image-slot lifetime and locking fixes, per-image datasets sized by the images actually written, the Debian/Ubuntu broker package renamed to `jfjoch`, and `image_analysis` compiling under MSVC again. **Breaking change to the rugnux command line:** * `--azint-only` and `--scale` are **removed**, replaced by `--mode azint` and `--mode scale`; the full pipeline is `--mode mx` and remains the default. A script passing the old flags now fails with the list of valid modes rather than silently running the wrong one. * `-t`/`--stride` is **refused on rotation data**: skipping frames cuts every reflection's rocking curve, so the combined fulls and their partiality would be measured over frames the sweep never recorded. Select a contiguous range with `-s`/`-e` instead. `--mode azint` and `--force-still` still take a stride. **Breaking changes to OpenAPI** - regenerate the client (`jfjoch-client` 1.0.0-rc.161, `frontend/src/client`) or read the affected fields as optional: * `image_scale_b` is removed from the `plot_type` enum, so a client requesting that plot now gets an error rather than a curve. * `azim_int_settings.high_q_recipA`, `spot_finding_settings.high_resolution_limit` and `spot_finding_settings.low_resolution_limit` are no longer `required`. All three mean "no limit at that end" when unset and are omitted from the response instead of carrying a placeholder value, which raises in a client generated from an rc.160-or-earlier spec. A value of 0 is still accepted and means the same thing. **Breaking changes to the stored formats** - a consumer reading these fields must treat them as optional: * The per-image image-scale B factor is no longer computed, so `/entry/MX/imageScaleBFactor` is absent from newly written HDF5 files and the corresponding key is absent from the CBOR DataMessage and END blocks. Files written by rc.160 and earlier still contain it and still open; nothing in the pipeline reads it any more. * `_reflns.jfjoch_diffrn_ISa` now carries the whole-range `1/sqrt(a*b)` that XDS's ISa denotes, and the error-model `a` and `b` are reported in XDS's convention; the strong-reflection asymptote moves to `_reflns.jfjoch_diffrn_ISa_asymptotic`. **A file written by an earlier version carries the asymptote under the plain `ISa` name.** Reviewed-on: #71 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
125 lines
6.3 KiB
C++
125 lines
6.3 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 <QElapsedTimer>
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#include <QString>
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#include <QWidget>
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#include <cstdint>
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#include <optional>
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#include <vector>
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#include "../JFJochProcessController.h"
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#include "../JFJochImageReadingWorker.h" // ReprocessingInputs
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#include "../widgets/PowderCalibrationWidget.h" // CalibrationSelection
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class QTableWidget;
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class QProgressBar;
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class QStackedWidget;
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class QToolBar;
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class QToolButton;
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// Makes processing a first-class GUI activity: a dockable panel with a table of processing jobs run
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// on the current dataset. A job can be run locally (off the GUI thread, via JFJochProcessController)
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// or its rugnux command line copied for a cluster. A finished local run is registered as a
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// reader snapshot so its results become a selectable view of the dataset. Re-processing reads a
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// stored HDF5 file, so the panel shows an explanatory message while connected to a live HTTP stream.
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class JFJochProcessingJobsWindow : public QWidget {
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Q_OBJECT
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public:
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explicit JFJochProcessingJobsWindow(JFJochImageReadingWorker *worker, QWidget *parent = nullptr);
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signals:
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void registerSnapshot(QString id, QString label, QString master_path);
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void activateSnapshot(QString id);
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void renameRun(QString id, QString label);
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void removeRun(QString id);
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void writeStatusBar(QString message, int timeout_ms = 0);
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// Live per-image results while a job runs, for the dataset-info plots (nullptr clears it).
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void liveDataset(std::shared_ptr<const JFJochReaderDataset> dataset);
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void jobStarted(); // a reprocessing job was launched — reveal the (hidden-by-default) panel
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public slots:
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void onHttpConnectionChanged(bool connected, QString addr);
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void clearJobs(); // reset the table on a new file (re-adds the Original row)
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void setActiveRun(QString active_id); // bold the row of the run currently shown in the plots
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// The panel's "Analyze dataset" action; the mode is the panel's selected page. The calibrant
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// selection is only used by ProcessMode::Calibration.
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void newJob(ProcessMode mode = ProcessMode::FullAnalysis, CalibrationSelection calibration = {});
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private slots:
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void cancelJob();
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void removeResult();
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void viewResults();
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void onPhase(QString phase);
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void onProgress(quint64 done, quint64 total);
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void onFinished(ProcessResult result);
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void onFailed(QString error);
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private:
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struct JobInfo {
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QString id; // stable reader-snapshot key
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QString label; // editable display name (legend / table)
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QString snapshot_path; // empty unless saved
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bool has_result = false;
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// Merge statistics captured when a scaling/merging job finished (drive the analysis window).
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bool has_merge_stats = false;
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MergeStatistics merge_stats;
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double isa = 0.0;
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bool merge_has_reference = false;
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TwinningAnalysisResult twinning; // twinning test of the merged intensities
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std::optional<int64_t> space_group_number; // final space group (searched or fixed)
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std::optional<SearchSpaceGroupResult> space_group_search; // ranked candidates, when a search ran
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std::vector<std::pair<float, float>> merged_i_sigma; // ISa diagnostic scatter
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// Detector calibration result (Calibration mode): the fit, the header geometry it is compared
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// against, and where the .poni was written.
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std::optional<CalibrationResult> calibration;
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std::optional<DiffractionGeometry> calibration_header;
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QString poni_path;
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QToolButton *graph_btn = nullptr; // per-row "show statistics" button (enabled once stats exist)
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};
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struct JobSpec {
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ProcessMode mode = ProcessMode::FullAnalysis;
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int start_image = 0;
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int end_image = 0; // 0 == to the end
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int threads = 4;
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bool save_h5 = true; // write the per-image _process.h5 (also drives the viewer snapshot)
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bool save_merged = true; // write the merged .mtz/.cif
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QString prefix;
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bool rotation = false;
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int rotation_images = 30; // images used to find the rotation lattice (first pass)
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bool scaling = false;
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bool refine_geometry = false; // stills-only global geometry bundle-adjust (needs a known cell)
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int refine_geometry_frames = 200; // strong indexed frames fed to that bundle adjustment
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bool rotation_postrefine = true; // rotation-only two-pass geometry post-refine (default on)
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bool detect_beam_stop = true; // project frames and mask the beam-stop shadow (default on)
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int detect_beam_stop_frames = 60; // frames projected to find it
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bool estimate_beam_center = false; // measure the direct beam in the same pre-scan (default off)
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CalibrationSelection calibration; // Calibration mode: calibrant rings + rings/spots method
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};
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// Returns 0 = cancel, 1 = run locally, 2 = copy command line; fills spec from the dialog.
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int askJob(const ReprocessingInputs &inputs, JobSpec &spec);
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ProcessConfig buildConfig(const JobSpec &spec, const ReprocessingInputs &inputs) const;
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void setStatus(int row, const QString &text);
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void addOriginalRow(); // the file's own data as the first, always-present run
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void addRowActions(int row, const QString &id); // per-row graph (stats) + trash (remove) buttons
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void showStats(const QString &id); // open the merge-statistics window for a run
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void removeRunById(const QString &id); // remove a run from the table + reader
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JFJochImageReadingWorker *worker_;
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JFJochProcessController *controller_;
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// The experiment a running calibration job was launched with: WritePoniFile needs the detector
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// size and wavelength from it once the fit comes back.
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DiffractionExperiment calibration_experiment_;
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QToolBar *toolbar_;
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QStackedWidget *stack_; // page 0: jobs table, page 1: HTTP-mode message
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QTableWidget *table_;
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QProgressBar *running_bar_ = nullptr; // lives in the running row's Status cell
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QElapsedTimer job_timer_; // running job wall-clock, for rate + ETA
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int running_row_ = -1;
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int job_counter_ = 0;
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std::vector<JobInfo> jobs_;
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};
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