The rugnux library wrote its results itself: _process.h5 through a FileWriter, the merged/twin/_mr reflection files, the unmerged MTZs, the maps and their MTZ, the placed models, _detector.jpg and _plot.txt, and on a doubled cell it renamed files on disk. It now writes none of them. - MtzTable (common/MtzTable.h): an MTZ file's header, columns and batch headers with no file behind it. It replaces MergedReflectionsMessage and MapCoefficientsMessage in the END message, with one CBOR encoding. WriteMtz (writer/WriteRugnuxFiles.h) is the one serialiser, used by rugnux and jfjoch_writer alike; it refuses a table whose columns differ in length, name a missing dataset, carry a malformed batch header or name a space group gemmi does not know. MergedMtzTable and UnmergedMtzTable build the tables the old writers built. - ProcessResult::outputs (RugnuxOutputs) holds, for the output pass only: the answer's merge (MTZ table plus what the .cif/.hkl are written from), the twin hypothesis' and the model's choice's merges, the unmerged and unmerged-partials tables, the maps (coefficients always; the grids only with ProcessConfig::keep_map_grids), the placed models, the detector JPEG and the per-image plot table, and the start message of the no-lattice _process.h5. Map RMS is taken from the grid in memory, as the CCP4 header stated it, whether or not the map is kept. - The per-image analysis goes to a caller-supplied RugnuxImageSink; rugnux and the viewer give a FileWriter-based ProcessFileSink. The geometry pre-pass no longer makes a _01_process.h5. - The doubled cell keeps both output sets: the answer's in outputs, the other's in DoubledCell::other_outputs with its suffix; the report names files by suffix after the caller's prefix. - The output prefix, write_process_h5 and the observation dump path are gone from ProcessConfig; --dump-observations is a callback. - What used to be gated on having files to write (model validation and MR, the twin-hypothesis merges, the finalist ledger, the scaled fulls, the unmerged tables) is gated on the output pass instead, so a caller with no prefix gets the same results. - RugnuxOutputFiles (new library JFJochRugnuxOutput, linked by rugnux, the viewer and the tests) writes every file from the result with the names and formats rugnux has always used. The viewer writes its job's files the same way. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
198 lines
8.7 KiB
C++
198 lines
8.7 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#include "JFJochProcessController.h"
|
|
#include "../reader/JFJochCBFReader.h"
|
|
#include "../reader/JFJochMarCCDReader.h"
|
|
#include "../reader/JFJochSMVReader.h"
|
|
#include "../reader/JFJochHDF5Reader.h"
|
|
#include "../rugnux/ResultReport.h"
|
|
#include "../rugnux/RugnuxOutputFiles.h"
|
|
|
|
#include <QElapsedTimer>
|
|
#include <QMetaType>
|
|
|
|
#include <cmath>
|
|
#include <optional>
|
|
|
|
JFJochProcessController::JFJochProcessController(QObject *parent) : QObject(parent) {
|
|
qRegisterMetaType<ProcessResult>("ProcessResult");
|
|
qRegisterMetaType<std::shared_ptr<const JFJochReaderDataset>>("std::shared_ptr<const JFJochReaderDataset>");
|
|
qRegisterMetaType<std::vector<ReportCheck>>("std::vector<ReportCheck>");
|
|
}
|
|
|
|
JFJochProcessController::~JFJochProcessController() {
|
|
cancel();
|
|
joinWorker_();
|
|
}
|
|
|
|
void JFJochProcessController::joinWorker_() {
|
|
if (worker_.joinable())
|
|
worker_.join();
|
|
}
|
|
|
|
void JFJochProcessController::start(const QString &file_path, DiffractionExperiment experiment,
|
|
PixelMask pixel_mask, ProcessConfig config, QString output_prefix,
|
|
bool write_process_h5) {
|
|
if (running_.exchange(true))
|
|
return; // a job is already running
|
|
|
|
cancel_pending_ = false;
|
|
joinWorker_(); // reap the previous (finished) worker, if any
|
|
worker_ = std::thread(&JFJochProcessController::run_, this,
|
|
file_path, std::move(experiment), std::move(pixel_mask), std::move(config),
|
|
std::move(output_prefix), write_process_h5);
|
|
emit started();
|
|
}
|
|
|
|
void JFJochProcessController::cancel() {
|
|
cancel_pending_ = true;
|
|
if (auto *p = active_.load())
|
|
p->Cancel();
|
|
}
|
|
|
|
void JFJochProcessController::run_(QString file_path, DiffractionExperiment experiment,
|
|
PixelMask pixel_mask, ProcessConfig config, QString output_prefix_q,
|
|
bool write_process_h5) {
|
|
try {
|
|
JFJochHDF5Reader hdf5_reader;
|
|
JFJochCBFReader cbf_reader;
|
|
JFJochMarCCDReader marccd_reader;
|
|
JFJochSMVReader smv_reader;
|
|
JFJochReader *reader_ptr;
|
|
const std::string path = file_path.toStdString();
|
|
if (JFJochCBFReader::CanRead(path)) {
|
|
cbf_reader.ReadFiles(path);
|
|
reader_ptr = &cbf_reader;
|
|
} else if (JFJochMarCCDReader::CanRead(path)) {
|
|
marccd_reader.ReadFiles(path);
|
|
reader_ptr = &marccd_reader;
|
|
config.counts_in_adu = true; // a CCD: pixel values are ADU, as for rugnux
|
|
} else if (JFJochSMVReader::CanRead(path)) {
|
|
smv_reader.ReadFiles(path);
|
|
reader_ptr = &smv_reader;
|
|
config.counts_in_adu = true;
|
|
} else {
|
|
hdf5_reader.ReadFile(path);
|
|
reader_ptr = &hdf5_reader;
|
|
}
|
|
JFJochReader &reader = *reader_ptr;
|
|
|
|
// Seed the live dataset with the experiment so the chart has geometry context; per-image
|
|
// results are filled in by OnImageProcessed as the run progresses.
|
|
{
|
|
auto base = std::make_shared<JFJochReaderDataset>();
|
|
base->experiment = experiment;
|
|
std::lock_guard lock(live_mutex_);
|
|
live_dataset_ = std::move(base);
|
|
last_live_emit_ = {};
|
|
}
|
|
|
|
// The report is rendered from the run's own results after Run(); keep what it needs
|
|
// before Rugnux consumes the experiment and the config.
|
|
const DiffractionExperiment report_experiment = experiment;
|
|
const std::string output_prefix = output_prefix_q.toStdString();
|
|
const OutputProvenance output_provenance = config.provenance;
|
|
const size_t nthreads = static_cast<size_t>(std::max(1, config.nthreads));
|
|
std::optional<ProcessFileSink> sink;
|
|
if (write_process_h5 && !output_prefix.empty())
|
|
config.image_sink = &sink.emplace(output_prefix);
|
|
QElapsedTimer run_timer;
|
|
run_timer.start();
|
|
|
|
Rugnux process(reader, std::move(experiment), std::move(pixel_mask), std::move(config));
|
|
active_ = &process;
|
|
if (cancel_pending_)
|
|
process.Cancel();
|
|
|
|
ProcessResult result = process.Run(this);
|
|
// The files, from what the run returned. A failure to write them fails the job, as it fails rugnux.
|
|
if (!output_prefix.empty() && !result.cancelled) {
|
|
Logger logger("Viewer");
|
|
WriteRugnuxOutputs(result, output_prefix, output_provenance, nthreads, logger);
|
|
}
|
|
|
|
// The same text the CLI writes as <prefix>_report.txt, shown in the analysis window. As
|
|
// with WriteResultReport, a run that produced results must not be lost to a report
|
|
// failure, so a throw here leaves the report empty rather than failing the job.
|
|
QString report;
|
|
std::vector<ReportCheck> checks;
|
|
if (!result.cancelled) {
|
|
try {
|
|
RunProvenance provenance;
|
|
provenance.wall_time_s = run_timer.elapsed() / 1000.0;
|
|
ReportDocument doc = BuildReportDocument(output_prefix, file_path.toStdString(),
|
|
report_experiment, result, provenance);
|
|
report = QString::fromStdString(RenderReportText(doc, provenance.developer));
|
|
checks = std::move(doc.checks);
|
|
} catch (...) {
|
|
}
|
|
}
|
|
|
|
active_ = nullptr;
|
|
running_ = false;
|
|
emit finished(result, report, checks);
|
|
} catch (const std::exception &e) {
|
|
active_ = nullptr;
|
|
running_ = false;
|
|
emit failed(QString::fromStdString(e.what()));
|
|
}
|
|
}
|
|
|
|
void JFJochProcessController::OnPhase(const std::string &phase) {
|
|
emit phaseChanged(QString::fromStdString(phase));
|
|
}
|
|
|
|
void JFJochProcessController::OnProgress(uint64_t done, uint64_t total) {
|
|
// Throttle to ~200 updates so a long run does not flood the GUI event queue.
|
|
const uint64_t step = total > 200 ? total / 200 : 1;
|
|
if (done == total || done % step == 0)
|
|
emit progress(done, total);
|
|
}
|
|
|
|
void JFJochProcessController::OnImageProcessed(const DataMessage &msg) {
|
|
std::shared_ptr<JFJochReaderDataset> snapshot;
|
|
{
|
|
std::lock_guard lock(live_mutex_);
|
|
if (!live_dataset_)
|
|
return;
|
|
|
|
// Place each available per-image result at its ordinal; gaps (images still being processed
|
|
// by other threads) read back as NaN.
|
|
const int64_t i = msg.number;
|
|
auto put = [i](std::vector<float> &v, float val) {
|
|
if (static_cast<int64_t>(v.size()) <= i)
|
|
v.resize(i + 1, NAN);
|
|
v[i] = val;
|
|
};
|
|
auto &d = *live_dataset_;
|
|
// Map this ordinal back to its original image number (for the x-axis of subset/strided runs).
|
|
if (static_cast<int64_t>(d.source_image_number.size()) <= i)
|
|
d.source_image_number.resize(i + 1, 0);
|
|
d.source_image_number[i] = static_cast<int>(msg.original_number.value_or(msg.number));
|
|
if (msg.spot_count) put(d.spot_count, *msg.spot_count);
|
|
if (msg.spot_count_indexed) put(d.spot_count_indexed, *msg.spot_count_indexed);
|
|
if (msg.spot_count_low_res) put(d.spot_count_low_res, *msg.spot_count_low_res);
|
|
if (msg.spot_count_ice_rings) put(d.spot_count_ice_rings, *msg.spot_count_ice_rings);
|
|
if (msg.indexing_result) put(d.indexing_result, *msg.indexing_result ? 1.0f : 0.0f);
|
|
if (msg.indexing_lattice_count) put(d.indexing_lattice_count, *msg.indexing_lattice_count);
|
|
if (msg.bkg_estimate) put(d.bkg_estimate, *msg.bkg_estimate);
|
|
if (msg.spindle_blind_fraction) put(d.spindle_blind_fraction, *msg.spindle_blind_fraction);
|
|
if (msg.resolution_estimate) put(d.resolution_estimate, *msg.resolution_estimate);
|
|
if (msg.profile_radius) put(d.profile_radius, *msg.profile_radius);
|
|
if (msg.mosaicity_deg) put(d.mosaicity_deg, *msg.mosaicity_deg);
|
|
if (msg.b_factor) put(d.b_factor, *msg.b_factor);
|
|
if (msg.integrated_reflections) put(d.integrated_reflections, *msg.integrated_reflections);
|
|
if (msg.image_scale_factor) put(d.image_scale_factor, *msg.image_scale_factor);
|
|
if (msg.image_scale_cc) put(d.image_scale_cc, *msg.image_scale_cc);
|
|
|
|
// Throttle to ~4 Hz so the GUI plots refresh smoothly without flooding the event queue.
|
|
const auto now = std::chrono::steady_clock::now();
|
|
if (now - last_live_emit_ < std::chrono::milliseconds(250))
|
|
return;
|
|
last_live_emit_ = now;
|
|
snapshot = std::make_shared<JFJochReaderDataset>(d); // immutable copy for the GUI thread
|
|
}
|
|
emit liveDataset(snapshot);
|
|
}
|