v1.0.0-rc.166 (#76)

* `rugnux --mode calibration` writes `<prefix>.json` beside the `.poni`, whose `dataset_settings` member is a `jfjoch_broker` `dataset_settings` body as it stands.
* `rugnux` and `jfjoch_viewer` read PILATUS miniCBF sweeps natively, without conversion.
* Masters written by other facilities open, including Eiger 1.x and third-party NXmx variants.
* `rugnux` measures the beam centre on every run, and indexes with it when the file's value indexes nothing.
* A detector swung out on a 2theta arm is placed where the file says it stands, and the calibration can hold the tilt fixed.
* `rugnux` writes the unmerged MTZ by default, and a P1 merge beside it, so a wrong space group can be re-merged without reprocessing.
* Significant improvements to symmetry handling in `rugnux`: the lattice, the point group, the setting and the systematic absences.
* The `rugnux` report gives the resolution the CC1/2 fit reached, beside the range the reflections were written to.
* The `rugnux` report gives the twinning statistics measured before the space group was decided, beside the ones measured after.
* The `rugnux` report gives the strong-direction diffraction limit, and warns when CC1/2 is not monotone with resolution.
* `rugnux` ranks screw axes on the evidence their absences carry, rather than on how many control reflections a candidate happens to have.
* Twinning is no longer reported when the L-test contradicts it.
* The `rugnux` report gives the detector tilt, the measured tilt and the direct beam beside the beam centre, and a post-refined beam centre is judged against the run's own measurement rather than the file's.
* `--no-refine-tilt` holds the detector tilt at the value in the file, instead of zeroing it, when the calibration starts from the spots.
* The `jfjoch_viewer` grid scan view draws the cells in the proportion of the scan steps, so the map has the shape of the scanned area.

Reviewed-on: #76
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>

viewer/windows/JFJochProcessingJobsWindow.cpp

@@ -301,6 +301,8 @@ int JFJochProcessingJobsWindow::askJob(const ReprocessingInputs &inputs, JobSpec
                            .arg(spec.calibration.name)
                            .arg(spec.calibration.ring_q.size())
                            .arg(rings ? "rings" : "spots");
+        if (!spec.calibration.refine_tilt)
+            text += ", detector tilt held fixed";
         if (rings)
             text += panel_bins < 4
                 ? QStringLiteral("\nAzimuthal bins: %1 is too few to locate a ring — using %2")
@@ -363,6 +365,10 @@ ProcessConfig JFJochProcessingJobsWindow::buildConfig(const JobSpec &spec, const
         ? spec.prefix.toStdString() : std::string();
     config.write_process_h5 = spec.save_h5;
     config.write_merged = spec.save_merged;
+    // The unmerged MTZ is a merged-output artefact - it is what another scaling program is handed
+    // instead of our merge - so it follows the merged switch rather than appearing beside a run that
+    // only asked for the per-image _process.h5.
+    config.export_unmerged = spec.save_merged;
     config.spot_finding = inputs.spot_finding;
     if (spec.detect_beam_stop)
         config.detect_beam_stop = spec.detect_beam_stop_frames;
@@ -372,6 +378,7 @@ ProcessConfig JFJochProcessingJobsWindow::buildConfig(const JobSpec &spec, const
     config.fit_spindle = spec.estimate_beam_center;
     if (spec.mode == ProcessMode::Calibration) {
         config.calibration_method = spec.calibration.method;
+        config.calibration_refine_tilt = spec.calibration.refine_tilt;
         config.calibrant_ring_q = spec.calibration.ring_q;
         // Spot finding for the spots method. Indexing is off: a calibration wants the spot positions and
         // nothing else, and a calibrant is a powder with no lattice to index.
@@ -584,7 +591,7 @@ void JFJochProcessingJobsWindow::showStats(const QString &id) {
         }
         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, j.space_group_number, j.space_group_search,
+                                                   j.twinning, j.space_group, j.space_group_search,
                                                    j.merged_i_sigma, window());
             win->show();
             return;
@@ -755,7 +762,7 @@ void JFJochProcessingJobsWindow::onFinished(ProcessResult result) {
         jobs_[row].isa = result.error_model_isa;
         jobs_[row].merge_has_reference = result.has_reference;
         jobs_[row].twinning = result.twinning;
-        jobs_[row].space_group_number = result.space_group_number;
+        jobs_[row].space_group = result.space_group;
         jobs_[row].space_group_search = result.space_group_search;
         jobs_[row].merged_i_sigma = result.merged_i_sigma;
         if (jobs_[row].graph_btn)