Files
Jungfraujoch/viewer/windows/JFJochProcessingJobsWindow.cpp
T
leonarski_fandClaude Opus 4.8 786af96b3b SearchSpaceGroup: POINTLESS-style rewrite, pipeline integration, twinning test
Space-group search (image_analysis/scale_merge/SearchSpaceGroup):
- Two-stage POINTLESS-style determination. Stage A scores each distinct rotation
  operator once (was once per candidate space group, ~34x faster on lysozyme:
  ~26s -> <1s) and picks the largest point group all of whose operators confirm.
  Stage B picks the maximal space group whose predicted absences are confirmed
  weak, fixing the prototype's default to the symmorphic group (it returned P422
  instead of P4(3)2(1)2). Enantiomorphic / origin-ambiguous pairs (P4(1) vs P4(3),
  I222 vs I2(1)2(1)2(1)) are reported as indistinguishable.
- Constrain candidates to subgroups of the lattice (metric) holohedry and weigh
  centering only P-vs-metric, fed from rotation indexing's LatticeSearch result.

Integration / pipeline:
- With no user-fixed space group, predict in P (IndexAndRefine) so the
  centering-absent reflections are integrated and the search can confirm/deny
  centering (catching pseudo-centering / a missed superstructure) instead of
  trusting the metric; a user-fixed group still rejects absences in integration.
- JFJochProcess: scale+merge in P1 -> determine the space group -> set it and
  re-scale+merge in it (statistics then come out in the right symmetry) -> write
  it to /entry/sample/space_group_number (new EndMessage.space_group_number,
  preferred by NXmx::Sample). jfjoch_scale no longer searches; it consumes the
  file's space group (and no longer clobbers it with an empty -S).

Twinning (new image_analysis/scale_merge/TwinningAnalysis): Padilla-Yeates L-test
(<|L|>, <L^2>; acentric-only, positive intensities so L is bounded) plus a
shell-normalised <I^2>/<I>^2 second moment and a twin-fraction estimate. Reported
after the final merge in jfjoch_process and jfjoch_scale, and surfaced in the
jfjoch_viewer merge-statistics window with a red outline when twinning is suspected.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
2026-06-26 16:11:28 +02:00

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// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "JFJochProcessingJobsWindow.h"
#include "JFJochMergeStatsWindow.h"
#include "../widgets/ToolbarIcons.h"
#include "../../process/JFJochProcessCommandLine.h"
#include <QApplication>
#include <QCheckBox>
#include <QClipboard>
#include <QComboBox>
#include <QDateTime>
#include <QDialog>
#include <QFont>
#include <QIcon>
#include <QDialogButtonBox>
#include <QFileInfo>
#include <QFormLayout>
#include <QHeaderView>
#include <QLabel>
#include <QLineEdit>
#include <QMessageBox>
#include <QProgressBar>
#include <QPushButton>
#include <QSpinBox>
#include <QStackedWidget>
#include <QStyle>
#include <QPainter>
#include <QPixmap>
#include <QTableWidget>
#include <QToolBar>
#include <QToolButton>
#include <QVBoxLayout>
#include <thread>
namespace {
// Status (the progress bar) is column 2 so it stays visible in the narrow dock.
enum Column { COL_NAME = 0, COL_STATUS, COL_STARTED, COL_MODE, COL_IMAGES, COL_INDEX, COL_CELL, COL_ACTIONS, COL_COUNT };
int default_threads() {
const unsigned hc = std::thread::hardware_concurrency();
return hc == 0 ? 4 : static_cast<int>(hc);
}
QTableWidgetItem *fixedItem(const QString &text) { // a non-editable cell
auto *cell = new QTableWidgetItem(text);
cell->setFlags(cell->flags() & ~Qt::ItemIsEditable);
return cell;
}
}
JFJochProcessingJobsWindow::JFJochProcessingJobsWindow(JFJochImageReadingWorker *worker, QWidget *parent)
: QWidget(parent), worker_(worker) {
setWindowTitle("Processing");
controller_ = new JFJochProcessController(this);
connect(controller_, &JFJochProcessController::phaseChanged, this, &JFJochProcessingJobsWindow::onPhase);
connect(controller_, &JFJochProcessController::progress, this, &JFJochProcessingJobsWindow::onProgress);
connect(controller_, &JFJochProcessController::finished, this, &JFJochProcessingJobsWindow::onFinished);
connect(controller_, &JFJochProcessController::failed, this, &JFJochProcessingJobsWindow::onFailed);
connect(controller_, &JFJochProcessController::liveDataset, this, &JFJochProcessingJobsWindow::liveDataset);
toolbar_ = new QToolBar("Jobs", this);
toolbar_->setMovable(false);
// "New job" is launched by the "Reanalyze dataset" hero button, not from this dock's toolbar.
toolbar_->addAction("Cancel", this, &JFJochProcessingJobsWindow::cancelJob);
toolbar_->addSeparator();
toolbar_->addAction("Show selected", this, &JFJochProcessingJobsWindow::viewResults);
table_ = new QTableWidget(0, COL_COUNT, this);
table_->setMinimumHeight(60); // let the bottom dock shrink freely
table_->setHorizontalHeaderLabels({"Name", "Status", "Started", "Mode", "Images", "Index %", "Unit cell", ""});
table_->horizontalHeader()->setStretchLastSection(false);
table_->horizontalHeader()->setSectionResizeMode(COL_CELL, QHeaderView::Stretch);
table_->horizontalHeader()->setSectionResizeMode(COL_ACTIONS, QHeaderView::Fixed);
table_->setColumnWidth(COL_ACTIONS, 56);
table_->setSelectionBehavior(QAbstractItemView::SelectRows);
table_->setSelectionMode(QAbstractItemView::SingleSelection);
// Only the Name column is editable (per-item flags); editing it renames the run's legend label.
table_->setEditTriggers(QAbstractItemView::DoubleClicked | QAbstractItemView::EditKeyPressed);
connect(table_, &QTableWidget::itemChanged, this, [this](QTableWidgetItem *item) {
if (item->column() != COL_NAME)
return;
const int row = item->row();
if (row < 0 || row >= static_cast<int>(jobs_.size()) || item->text() == jobs_[row].label)
return;
jobs_[row].label = item->text();
emit renameRun(jobs_[row].id, jobs_[row].label);
});
// Double-click a row (other than its editable Name) to show that run in the plots/image.
connect(table_, &QTableWidget::cellDoubleClicked, this, [this](int row, int col) {
if (col == COL_NAME)
return; // double-clicking Name edits the label
if (row >= 0 && row < static_cast<int>(jobs_.size()) && jobs_[row].has_result)
emit activateSnapshot(jobs_[row].id);
});
auto *message = new QLabel("Dataset re-processing is currently available only in File mode.\n\n"
"Open a stored HDF5 file to run processing jobs.", this);
message->setAlignment(Qt::AlignCenter);
message->setWordWrap(true);
stack_ = new QStackedWidget(this);
stack_->addWidget(table_); // page 0
stack_->addWidget(message); // page 1
auto *layout = new QVBoxLayout(this);
layout->setContentsMargins(0, 0, 0, 0);
layout->addWidget(toolbar_);
layout->addWidget(stack_);
}
void JFJochProcessingJobsWindow::onHttpConnectionChanged(bool connected, QString addr) {
// Re-processing reads a stored HDF5 file; it is not available for the live HTTP stream.
stack_->setCurrentIndex(connected ? 1 : 0);
toolbar_->setEnabled(!connected);
}
int JFJochProcessingJobsWindow::askJob(const ReprocessingInputs &inputs, JobSpec &spec, bool azint) {
QDialog dlg(window()); // centre on the main window, not inside the processing dock
// The kind of job (MX full analysis vs azimuthal integration) comes from the panel's MX/AzInt
// toggle, so the dialog only collects the run options.
dlg.setWindowTitle(azint ? "New azimuthal-integration job" : "New full-analysis job");
auto *start_image = new QSpinBox(&dlg);
start_image->setRange(0, 1'000'000'000);
start_image->setValue(0);
auto *end_image = new QSpinBox(&dlg);
end_image->setRange(0, 1'000'000'000);
end_image->setValue(0);
end_image->setSpecialValueText("end"); // 0 => to the last image
auto *threads = new QSpinBox(&dlg);
threads->setRange(1, 256);
threads->setValue(default_threads());
auto *save = new QCheckBox("Save _process.h5", &dlg);
save->setChecked(true);
const QString stem = QFileInfo(inputs.file).completeBaseName().remove(QStringLiteral("_master"));
auto *prefix = new QLineEdit(QStringLiteral("%1_run%2").arg(stem).arg(job_counter_ + 1), &dlg);
// Rotation-vs-stills mode (rotation indexing + partiality + rot3d) is set in the settings panel via
// "Process as stills"; the dialog only collects run options. Scaling applies to MX full analysis.
auto *scaling = new QCheckBox("Scale && merge", &dlg);
scaling->setChecked(true);
scaling->setEnabled(!azint);
auto *form = new QFormLayout;
form->addRow("Start image", start_image);
form->addRow("End image", end_image);
form->addRow("Threads", threads);
form->addRow(save);
form->addRow("Output prefix", prefix);
form->addRow(scaling);
int result = 0;
auto *run = new QPushButton("Run locally", &dlg);
auto *copy = new QPushButton("Copy command", &dlg);
auto *cancel = new QPushButton("Cancel", &dlg);
run->setDefault(true);
connect(run, &QPushButton::clicked, &dlg, [&] { result = 1; dlg.accept(); });
connect(copy, &QPushButton::clicked, &dlg, [&] { result = 2; dlg.accept(); });
connect(cancel, &QPushButton::clicked, &dlg, [&] { result = 0; dlg.reject(); });
auto *buttons = new QHBoxLayout;
buttons->addStretch();
buttons->addWidget(run);
buttons->addWidget(copy);
buttons->addWidget(cancel);
auto *layout = new QVBoxLayout(&dlg);
layout->addLayout(form);
layout->addLayout(buttons);
dlg.exec();
if (result != 0) {
spec.mode = azint ? ProcessMode::AzimuthalIntegration : ProcessMode::FullAnalysis;
spec.start_image = start_image->value();
spec.end_image = end_image->value();
spec.threads = threads->value();
spec.save = save->isChecked();
spec.prefix = prefix->text();
spec.scaling = scaling->isEnabled() && scaling->isChecked();
}
return result;
}
ProcessConfig JFJochProcessingJobsWindow::buildConfig(const JobSpec &spec, const ReprocessingInputs &inputs) const {
ProcessConfig config;
config.mode = spec.mode;
config.nthreads = spec.threads;
config.start_image = spec.start_image;
config.end_image = spec.end_image > 0 ? spec.end_image : -1; // 0 => to the end
config.output_prefix = spec.save ? spec.prefix.toStdString() : std::string();
config.spot_finding = inputs.spot_finding;
if (spec.mode == ProcessMode::FullAnalysis) {
// Rotation indexing follows the panel's "Process as stills" (= the experiment's indexing
// setting); a rotation run uses 60 first-pass images to find the lattice.
config.rotation_indexing = inputs.experiment.GetIndexingSettings().GetRotationIndexing();
config.two_pass_rotation = true;
if (config.rotation_indexing)
config.rotation_indexing_image_count = 60;
config.run_scaling = spec.scaling;
config.reference_data = inputs.reference_data; // enables CCref / reference-based scaling
}
return config;
}
void JFJochProcessingJobsWindow::newJob(bool azint) {
const ReprocessingInputs inputs = worker_->GetReprocessingInputs();
if (!inputs.valid) {
QMessageBox::information(this, "Processing", "Open a file first (processing is not available for live HTTP data).");
return;
}
JobSpec spec;
const int action = askJob(inputs, spec, azint);
if (action == 0)
return;
const ProcessConfig config = buildConfig(spec, inputs);
// The experiment already carries the panel's indexing settings — including RotationIndexing set by
// "Process as stills" (needed so IndexAndRefine builds a rotation indexer) — so it is used as-is.
const DiffractionExperiment &experiment = inputs.experiment;
if (action == 2) { // copy command line
const QString cmd = QString::fromStdString(
JFJochProcessCommandLine(config, experiment, inputs.file.toStdString()));
QApplication::clipboard()->setText(cmd);
QMessageBox::information(this, "Command line", cmd + "\n\n(copied to clipboard)");
return;
}
if (controller_->running()) {
QMessageBox::information(this, "Processing", "A job is already running; wait for it to finish or cancel it.");
return;
}
const bool full = spec.mode == ProcessMode::FullAnalysis;
const int run_number = ++job_counter_;
const QString label = QStringLiteral("%1 %2").arg(full ? "Full" : "AzInt").arg(run_number);
const QString id = QStringLiteral("run-%1").arg(run_number);
JobInfo info;
info.id = id;
info.label = label;
if (spec.save)
info.snapshot_path = QString::fromStdString(config.output_prefix) + "_process.h5";
const int row = table_->rowCount();
table_->insertRow(row);
jobs_.push_back(info); // jobs_[row] must exist before setItem(COL_NAME) fires itemChanged
const QString range_text = (spec.start_image == 0 && spec.end_image == 0)
? QStringLiteral("all")
: QStringLiteral("%1%2").arg(spec.start_image)
.arg(spec.end_image > 0 ? QString::number(spec.end_image) : QStringLiteral("end"));
const int expected = spec.end_image > spec.start_image ? spec.end_image - spec.start_image : 0;
table_->setItem(row, COL_NAME, new QTableWidgetItem(label)); // editable (default flags)
table_->setItem(row, COL_STARTED, fixedItem(QDateTime::currentDateTime().toString("HH:mm:ss")));
table_->setItem(row, COL_MODE, fixedItem(full ? "Full" : "AzInt"));
table_->setItem(row, COL_IMAGES, fixedItem(range_text));
table_->setItem(row, COL_STATUS, fixedItem("queued"));
table_->setItem(row, COL_INDEX, fixedItem("-"));
table_->setItem(row, COL_CELL, fixedItem("-"));
addRowActions(row, id);
// A progress bar lives in the Status cell while the job runs; it shows the phase as text until
// image processing starts, then "<done> / <expected>" with the bar filling in the background.
running_bar_ = new QProgressBar(table_);
running_bar_->setAlignment(Qt::AlignCenter);
running_bar_->setRange(0, expected > 0 ? expected : 1);
running_bar_->setValue(0);
running_bar_->setFormat("queued");
table_->setCellWidget(row, COL_STATUS, running_bar_);
running_row_ = row;
job_timer_.start();
controller_->start(inputs.file, experiment, inputs.pixel_mask, config);
emit jobStarted();
emit writeStatusBar("Started processing job " + label);
}
void JFJochProcessingJobsWindow::cancelJob() {
if (controller_->running()) {
controller_->cancel();
emit writeStatusBar("Cancelling processing job…");
}
}
void JFJochProcessingJobsWindow::removeResult() {
const int row = table_->currentRow();
if (row < 0 || row >= static_cast<int>(jobs_.size()))
return;
if (jobs_[row].id == "Original")
return; // the original file is always kept
if (row == running_row_) {
QMessageBox::information(this, "Processing", "Cancel the running job before removing it.");
return;
}
emit removeRun(jobs_[row].id); // drops the snapshot from the reader
QSignalBlocker block(table_); // row removal must not look like a rename
table_->removeRow(row);
jobs_.erase(jobs_.begin() + row);
if (running_row_ > row)
--running_row_;
}
void JFJochProcessingJobsWindow::addRowActions(int row, const QString &id) {
auto *w = new QWidget(table_);
auto *l = new QHBoxLayout(w);
l->setContentsMargins(2, 0, 2, 0);
l->setSpacing(2);
auto *graph = new QToolButton(w);
graph->setIcon(ToolbarIcons::linePlot());
graph->setAutoRaise(true);
graph->setToolTip("Show merge statistics");
graph->setEnabled(false); // enabled once a scaling/merging result arrives for this run
connect(graph, &QToolButton::clicked, this, [this, id] { showStats(id); });
auto *trash = new QToolButton(w);
trash->setIcon(style()->standardIcon(QStyle::SP_TrashIcon));
trash->setAutoRaise(true);
trash->setToolTip("Remove this run");
trash->setEnabled(id != "Original"); // the original file is always kept
connect(trash, &QToolButton::clicked, this, [this, id] { removeRunById(id); });
l->addWidget(graph);
l->addWidget(trash);
table_->setCellWidget(row, COL_ACTIONS, w);
jobs_[row].graph_btn = graph;
}
void JFJochProcessingJobsWindow::showStats(const QString &id) {
for (const auto &j: jobs_) {
if (j.id == id && j.has_merge_stats) {
auto *win = new JFJochMergeStatsWindow(j.label, j.merge_stats, j.isa, j.merge_has_reference,
j.twinning, window());
win->show();
return;
}
}
}
void JFJochProcessingJobsWindow::removeRunById(const QString &id) {
for (int row = 0; row < static_cast<int>(jobs_.size()); ++row) {
if (jobs_[row].id != id)
continue;
if (id == "Original")
return;
if (row == running_row_) {
QMessageBox::information(this, "Processing", "Cancel the running job before removing it.");
return;
}
emit removeRun(id);
QSignalBlocker block(table_);
table_->removeRow(row);
jobs_.erase(jobs_.begin() + row);
if (running_row_ > row)
--running_row_;
return;
}
}
void JFJochProcessingJobsWindow::clearJobs() {
if (controller_->running())
controller_->cancel();
emit liveDataset(nullptr);
QSignalBlocker block(table_);
table_->setRowCount(0);
jobs_.clear();
job_counter_ = 0;
running_row_ = -1;
running_bar_ = nullptr;
addOriginalRow();
}
void JFJochProcessingJobsWindow::addOriginalRow() {
// The file's own data, listed as the first run so it can be shown like any reprocessing run.
JobInfo info;
info.id = "Original";
info.label = "Original";
info.has_result = true;
const int row = table_->rowCount();
table_->insertRow(row);
jobs_.push_back(info);
QSignalBlocker block(table_);
table_->setItem(row, COL_NAME, fixedItem("Original")); // reserved name, not editable
table_->setItem(row, COL_STATUS, fixedItem(""));
table_->setItem(row, COL_STARTED, fixedItem("—"));
table_->setItem(row, COL_MODE, fixedItem("HDF5"));
table_->setItem(row, COL_IMAGES, fixedItem("all"));
table_->setItem(row, COL_INDEX, fixedItem("-"));
table_->setItem(row, COL_CELL, fixedItem("-"));
addRowActions(row, info.id);
}
void JFJochProcessingJobsWindow::setActiveRun(QString active_id) {
QSignalBlocker block(table_);
for (int row = 0; row < static_cast<int>(jobs_.size()); row++) {
auto *item = table_->item(row, COL_NAME);
if (!item)
continue;
QFont f = item->font();
f.setBold(jobs_[row].id == active_id);
item->setFont(f);
}
}
void JFJochProcessingJobsWindow::viewResults() {
const int row = table_->currentRow();
if (row < 0 || row >= static_cast<int>(jobs_.size()))
return;
if (!jobs_[row].has_result) {
QMessageBox::information(this, "Processing", "This job has no saved results to view.");
return;
}
emit activateSnapshot(jobs_[row].id);
}
void JFJochProcessingJobsWindow::setStatus(int row, const QString &text) {
if (row >= 0 && row < table_->rowCount())
table_->item(row, COL_STATUS)->setText(text);
}
void JFJochProcessingJobsWindow::onPhase(QString phase) {
// The "Processing images" phase is shown by onProgress; other phases (first pass, scaling, ...)
// show their name as text over an empty bar.
if (!running_bar_ || phase == "Processing images")
return;
running_bar_->setRange(0, 1);
running_bar_->setValue(0);
running_bar_->setFormat(phase);
}
void JFJochProcessingJobsWindow::onProgress(quint64 done, quint64 total) {
if (!running_bar_)
return;
running_bar_->setRange(0, static_cast<int>(total));
running_bar_->setValue(static_cast<int>(done));
running_bar_->setFormat("%v / %m");
// Processing rate and ETA in the status bar.
if (job_timer_.isValid() && done > 0) {
const double secs = job_timer_.elapsed() / 1000.0;
if (secs > 0.0) {
const double hz = done / secs;
const double remaining = hz > 0.0 ? (total - done) / hz : 0.0;
emit writeStatusBar(QStringLiteral("Processing %1 Hz — ~%2 s remaining")
.arg(hz, 0, 'f', 1).arg(qRound(remaining)));
}
}
}
void JFJochProcessingJobsWindow::onFinished(ProcessResult result) {
emit liveDataset(nullptr); // the finished run takes over from the live overlay
const int row = running_row_;
running_row_ = -1;
if (row >= 0)
table_->removeCellWidget(row, COL_STATUS); // deletes running_bar_
running_bar_ = nullptr;
if (row < 0 || row >= static_cast<int>(jobs_.size()))
return;
setStatus(row, result.cancelled ? "cancelled" : "done");
if (result.indexing_rate.has_value())
table_->item(row, COL_INDEX)->setText(QStringLiteral("%1%").arg(result.indexing_rate.value() * 100.0, 0, 'f', 0));
if (result.consensus_cell.has_value()) {
const auto &c = result.consensus_cell.value();
table_->item(row, COL_CELL)->setText(
QStringLiteral("%1 %2 %3 %4 %5 %6")
.arg(c.a, 0, 'f', 1).arg(c.b, 0, 'f', 1).arg(c.c, 0, 'f', 1)
.arg(c.alpha, 0, 'f', 1).arg(c.beta, 0, 'f', 1).arg(c.gamma, 0, 'f', 1));
}
if (!result.cancelled && result.written_master_path.has_value() && !jobs_[row].snapshot_path.isEmpty()) {
jobs_[row].has_result = true;
emit registerSnapshot(jobs_[row].id, jobs_[row].label, jobs_[row].snapshot_path); // also activates it
}
// Capture merge statistics and surface the analysis window (auto-open once; recall later via the
// row's graph icon).
if (!result.cancelled && result.has_merge_statistics) {
jobs_[row].has_merge_stats = true;
jobs_[row].merge_stats = result.merge_statistics;
jobs_[row].isa = result.error_model_isa;
jobs_[row].merge_has_reference = result.has_reference;
jobs_[row].twinning = result.twinning;
if (jobs_[row].graph_btn)
jobs_[row].graph_btn->setEnabled(true);
showStats(jobs_[row].id);
}
emit writeStatusBar(result.cancelled ? "Processing cancelled" : "Processing finished");
}
void JFJochProcessingJobsWindow::onFailed(QString error) {
emit liveDataset(nullptr); // clear the live overlay
const int row = running_row_;
running_row_ = -1;
if (row >= 0)
table_->removeCellWidget(row, COL_STATUS); // deletes running_bar_
running_bar_ = nullptr;
setStatus(row, "failed");
QMessageBox::warning(this, "Processing failed", error);
}