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Jungfraujoch/viewer/windows/JFJochProcessingJobsWindow.h
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v1.0.0-rc.160 (#70)
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: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell.
* rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged.
* rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set.
* rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme.
* rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free.
* rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry.
* Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md.
* Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-19 09:39:28 +02:00

109 lines
5.1 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <QElapsedTimer>
#include <QString>
#include <QWidget>
#include <cstdint>
#include <optional>
#include <vector>
#include "../JFJochProcessController.h"
#include "../JFJochImageReadingWorker.h" // ReprocessingInputs
class QTableWidget;
class QProgressBar;
class QStackedWidget;
class QToolBar;
class QToolButton;
// Makes processing a first-class GUI activity: a dockable panel with a table of processing jobs run
// on the current dataset. A job can be run locally (off the GUI thread, via JFJochProcessController)
// or its rugnux command line copied for a cluster. A finished local run is registered as a
// reader snapshot so its results become a selectable view of the dataset. Re-processing reads a
// stored HDF5 file, so the panel shows an explanatory message while connected to a live HTTP stream.
class JFJochProcessingJobsWindow : public QWidget {
Q_OBJECT
public:
explicit JFJochProcessingJobsWindow(JFJochImageReadingWorker *worker, QWidget *parent = nullptr);
signals:
void registerSnapshot(QString id, QString label, QString master_path);
void activateSnapshot(QString id);
void renameRun(QString id, QString label);
void removeRun(QString id);
void writeStatusBar(QString message, int timeout_ms = 0);
// Live per-image results while a job runs, for the dataset-info plots (nullptr clears it).
void liveDataset(std::shared_ptr<const JFJochReaderDataset> dataset);
void jobStarted(); // a reprocessing job was launched — reveal the (hidden-by-default) panel
public slots:
void onHttpConnectionChanged(bool connected, QString addr);
void clearJobs(); // reset the table on a new file (re-adds the Original row)
void setActiveRun(QString active_id); // bold the row of the run currently shown in the plots
void newJob(bool azint = false); // the panel's "Analyze dataset" action; azint = AzInt page
private slots:
void cancelJob();
void removeResult();
void viewResults();
void onPhase(QString phase);
void onProgress(quint64 done, quint64 total);
void onFinished(ProcessResult result);
void onFailed(QString error);
private:
struct JobInfo {
QString id; // stable reader-snapshot key
QString label; // editable display name (legend / table)
QString snapshot_path; // empty unless saved
bool has_result = false;
// Merge statistics captured when a scaling/merging job finished (drive the analysis window).
bool has_merge_stats = false;
MergeStatistics merge_stats;
double isa = 0.0;
bool merge_has_reference = false;
TwinningAnalysisResult twinning; // twinning test of the merged intensities
std::optional<int64_t> space_group_number; // final space group (searched or fixed)
std::optional<SearchSpaceGroupResult> space_group_search; // ranked candidates, when a search ran
QToolButton *graph_btn = nullptr; // per-row "show statistics" button (enabled once stats exist)
};
struct JobSpec {
ProcessMode mode = ProcessMode::FullAnalysis;
int start_image = 0;
int end_image = 0; // 0 == to the end
int threads = 4;
bool save_h5 = true; // write the per-image _process.h5 (also drives the viewer snapshot)
bool save_merged = true; // write the merged .mtz/.cif
QString prefix;
bool rotation = false;
int rotation_images = 30; // images used to find the rotation lattice (first pass)
bool scaling = false;
bool refine_geometry = false; // stills-only global geometry bundle-adjust (needs a known cell)
int refine_geometry_frames = 200; // strong indexed frames fed to that bundle adjustment
bool rotation_postrefine = true; // rotation-only two-pass geometry post-refine (default on)
};
// Returns 0 = cancel, 1 = run locally, 2 = copy command line; fills spec from the dialog.
int askJob(const ReprocessingInputs &inputs, JobSpec &spec, bool azint);
ProcessConfig buildConfig(const JobSpec &spec, const ReprocessingInputs &inputs) const;
void setStatus(int row, const QString &text);
void addOriginalRow(); // the file's own data as the first, always-present run
void addRowActions(int row, const QString &id); // per-row graph (stats) + trash (remove) buttons
void showStats(const QString &id); // open the merge-statistics window for a run
void removeRunById(const QString &id); // remove a run from the table + reader
JFJochImageReadingWorker *worker_;
JFJochProcessController *controller_;
QToolBar *toolbar_;
QStackedWidget *stack_; // page 0: jobs table, page 1: HTTP-mode message
QTableWidget *table_;
QProgressBar *running_bar_ = nullptr; // lives in the running row's Status cell
QElapsedTimer job_timer_; // running job wall-clock, for rate + ETA
int running_row_ = -1;
int job_counter_ = 0;
std::vector<JobInfo> jobs_;
};