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>

common/IndexingSettings.cpp

@@ -44,17 +44,23 @@ IndexingSettings &IndexingSettings::Algorithm(IndexingAlgorithmEnum input) {
     return *this;
 }
 
+// The accepted range, not the default (which stays 500 A - see IndexingSettings.h). The FFT can
+// only recover a basis vector up to this length, so the ceiling is exactly the longest cell the
+// indexer can ever find; at 500 it excluded 1091 of the PDB's 206950 X-ray entries (0.53%) outright.
+// 1200 A leaves 8. Nothing pays for the wider range: the histogram is sized from the VALUE in use,
+// and only a caller that asks for more - a given cell that needs it, or the long-axis rescue - gets
+// a longer transform.
 IndexingSettings &IndexingSettings::FFT_MaxUnitCell_A(float input) {
     check_finite("FFT indexing max unit cell (A)", input);
     check_min("FFT indexing max unit cell (A)", input, 50);
-    check_max("FFT indexing max unit cell (A)", input, 500);
+    check_max("FFT indexing max unit cell (A)", input, fft_max_unit_cell_limit_A);
     fft_max_unit_cell_A = input;
     return *this;
 }
 
 IndexingSettings &IndexingSettings::FFT_MinUnitCell_A(float input) {
     check_finite("FFT indexing min unit cell (A)", input);
-    check_min("FFT indexing min unit cell (A)", input, 5);
+    check_min("FFT indexing min unit cell (A)", input, fft_min_unit_cell_limit_A);
     check_max("FFT indexing min unit cell (A)", input, 40);
     fft_min_unit_cell_A = input;
     return *this;