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Jungfraujoch/viewer/windows/JFJochProcessingJobsWindow.h
T
leonarski_fandClaude Opus 5 e8a7696ffe Viewer: process a dataset with the same defaults the CLI uses
"Analyze dataset" and `rugnux` with no options are two front ends onto the same
library and are meant to agree, but they decided their defaults separately and
the two lists had drifted. The viewer was missing:

- the de-novo starting point. The CLI discards the cell and space group stored
  in the input file before it does anything; the viewer left them on the
  experiment. Rugnux only searches for a space group when none is set, so the
  search was skipped entirely and the stored group was reported straight back.
  That is self-reinforcing: a finished job's own _process.h5 becomes the active
  snapshot, so a run that ended in P1 pinned every later run to P1 - which is
  what "lysozyme keeps coming out P1 in the viewer" was.
- the polarization factor, so the Lp correction was omitted altogether. The
  missing factor is azimuthal and intensity-proportional, and symmetry mates sit
  at the same 2-theta but different azimuth - the exact "unequal intensities
  forced together" signature the space-group search vetoes as pseudo-symmetry,
  which can land a genuinely de-novo run in P1 on its own.
- five rotation scaling defaults: the smooth-G range, the minimum captured
  fraction, the capture-aware sigma, outlier rejection and --search-min-zeta.
  The CLI's own comments tie the captured-fraction default to a crystal
  recovering its true space group instead of P1.

Put the policy in one place (RugnuxDefaults) and have both front ends start from
it. The CLI now takes its defaults from there and applies user options on top;
its output is unchanged, verified bit-for-bit on four battery crystals.

The stored cell/group is still available: the job dialog offers "Use the stored
unit cell / space group", off by default, shown only when the file has one.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
2026-07-30 18:07:14 +02:00

113 lines
5.5 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
std::vector<std::pair<float, float>> merged_i_sigma; // ISa diagnostic scatter
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)
// Process with the unit cell / space group the input file carries, instead of determining them
// de novo. Off by default, which is what `rugnux` with no -C/-S does.
bool keep_stored_crystal = false;
};
// 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_;
};