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>

frame_serialize/CBORStream2Serializer.cpp

@@ -689,6 +689,10 @@ void CBORStream2Serializer::SerializeSequenceStart(const StartMessage& message)
     CBOR_ENC_AXIS(mapEncoder, "detector_translation", message.detector_translation);
     CBOR_ENC(mapEncoder, "beam_center_x", message.beam_center_x);
     CBOR_ENC(mapEncoder, "beam_center_y", message.beam_center_y);
+    // Not a DECTRIS field, and skipped by a consumer that does not know it. beam_center_x/y above is
+    // the PONI, which is not where the beam lands once the detector is tilted; these two are.
+    CBOR_ENC(mapEncoder, "direct_beam_x", message.direct_beam_x);
+    CBOR_ENC(mapEncoder, "direct_beam_y", message.direct_beam_y);
     CBOR_ENC(mapEncoder, "countrate_correction_enabled", message.countrate_correction_enabled);
     CBOR_ENC(mapEncoder, "flatfield_enabled", message.flatfield_enabled);
     CBOR_ENC(mapEncoder, "number_of_images", message.number_of_images);
@@ -698,6 +702,8 @@ void CBORStream2Serializer::SerializeSequenceStart(const StartMessage& message)
     CBOR_ENC(mapEncoder, "incident_energy", message.incident_energy);
     CBOR_ENC(mapEncoder, "incident_wavelength", message.incident_wavelength);
     CBOR_ENC(mapEncoder, "incident_wavelength_spread", message.incident_wavelength_spread);
+    CBOR_ENC(mapEncoder, "beam_size_x", message.beam_size_x);
+    CBOR_ENC(mapEncoder, "beam_size_y", message.beam_size_y);
 
     CBOR_ENC(mapEncoder, "frame_time", message.frame_time);
     CBOR_ENC(mapEncoder, "count_time", message.count_time);
@@ -727,6 +733,11 @@ void CBORStream2Serializer::SerializeSequenceStart(const StartMessage& message)
     // Not a DECTRIS field - stream2 has nothing for the row direction, so a consumer that does not
     // know this key simply skips it and gets today's behaviour, which is what absence means.
     CBOR_ENC(mapEncoder, "mirror_y", message.mirror_y);
+    // Also not a DECTRIS field, and also skipped by a consumer that does not know it - absence means
+    // the identity, which is what every stream written before these keys existed carries.
+    CBOR_ENC(mapEncoder, "detector_orientation_mirror_y", message.detector_orientation_mirror_y);
+    CBOR_ENC(mapEncoder, "detector_orientation_quarter_turns",
+             message.detector_orientation_quarter_turns);
 
     CBOR_ENC_PIXEL_MASK(mapEncoder, message);
     CBOR_ENC_AZINT_MAP(mapEncoder, message);
@@ -828,6 +839,10 @@ void CBORStream2Serializer::SerializeSequenceEnd(const EndMessage& message) {
     CBOR_ENC(mapEncoder, "niggli_class", message.niggli_class);
     CBOR_ENC(mapEncoder, "pixel_sum", message.pixel_sum);
     CBOR_ENC(mapEncoder, "unit_cell", message.unit_cell);
+    // Both spellings of the determined group. The name carries the setting and is what a reader
+    // should take; the number is beside it for a reader written before the name existed.
+    CBOR_ENC(mapEncoder, "space_group_name", message.space_group_name);
+    CBOR_ENC(mapEncoder, "space_group_number", message.space_group_number);
 
     cborErr(cbor_encoder_close_container(&encoder, &mapEncoder));