rugnux: report the geometry in the form the broker takes it in

A rotation run post-refines the detector distance and the beam centre, and that
is usually the best measurement of them anyone has - but the only way back into
the instrument was to read two numbers off the report by eye and retype them
into a collection.

Write them once more, as the object jfjoch_broker takes: the four required
properties of dataset_settings in broker/jfjoch_api.yaml, spelled the way the
API spells them, on one line of valid JSON that a script can lift with a grep
and POST. The existing DETECTOR_DISTANCE and BEAM_CENTRE keys are unchanged and
stay the ones a person reads. REPORT_VERSION is not bumped: a new key breaks no
consumer of the old ones.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01FBumeJVx4oeXxiBRpkrE5H

docs/CHANGELOG.md

@@ -1,6 +1,7 @@
 # Changelog
 ## 1.0.0
 ### 1.0.0-rc.166
+* The rugnux results report carries `JFJOCH_DATASET_SETTINGS=`, the geometry the run integrated at written as one line of JSON in the form `jfjoch_broker` takes it, so a refined beam centre and distance can be carried back to the instrument.
 * `/entry/MX/strongPixels` and the strong-pixel plot are filled on the CPU/GPU analysis path, not only behind the FPGA, so an image the spot finder gave up on can be told from one that did not diffract.
 * The spot-finding resolution estimate is no longer capped at the corner of the detector, so a crystal that diffracts past the edge is reported as reaching past it, and a run where the estimate is finer than what was merged is a detector-limited run.
 * Spot finding no longer throws away a whole image when it holds many strong pixels: the limit follows the detector (one pixel in 64) instead of standing at the 65535 that suited a 4-megapixel detector, which a strongly diffracting crystal on an 18-megapixel one passes on its best frames.

docs/RUGNUX.md

@@ -564,7 +564,22 @@ keep their numbers.
 **`SPOT_RESOLUTION_ESTIMATE=`** in section 1 is how far the merged data are expected to reach, read
 off the found spots alone — no lattice, no integration, no merge — so it is there on a run that never
 merges, and on a run that does it can be read against `INCLUDE_RESOLUTION_RANGE` in section 5. It is a
-prediction, good to about 0.2 Å on rotation data; nothing is cut on it.
+prediction, good to about 0.2 Å on rotation data; nothing is cut on it. It is **not** limited to what
+the detector records: where it reads finer than the high-resolution end of `INCLUDE_RESOLUTION_RANGE`,
+the crystal diffracts past the corner and the run was detector-limited.
+
+**`JFJOCH_DATASET_SETTINGS=`** in section 1 is the geometry the run integrated at — on a rotation run
+the post-refined one — written as the object `jfjoch_broker` takes it in: the four required properties
+of `dataset_settings` in `broker/jfjoch_api.yaml`, on one line of valid JSON, so a refined beam centre
+and distance can go back to the instrument for the next collection without anyone retyping them.
+
+```
+JFJOCH_DATASET_SETTINGS= {"beam_x_pxl": 2078.24, "beam_y_pxl": 2233.92, "detector_distance_mm": 190.311, "incident_energy_keV": 12.4000}
+```
+
+```bash
+grep '^JFJOCH_DATASET_SETTINGS=' out_report.txt | cut -d' ' -f2- > geometry.json
+```
 
 **Which pass.** A rotation run integrates twice — once at the geometry in the input file, then again
 at the post-refined geometry — and can integrate a third time if a guard rejects the second pass.

rugnux/ResultReport.cpp

@@ -95,6 +95,21 @@ std::string RenderResultReport(const std::string &output_prefix,
        << " The distance and beam centre above are the ones this result was integrated at, which on\n"
        << " a rotation run is the post-refined geometry rather than the values in the input file.\n";
 
+    // The same geometry once more, as the object jfjoch_broker takes it in: the four required
+    // properties of dataset_settings in broker/jfjoch_api.yaml, spelled the way the API spells them.
+    // A run that refined the geometry is usually the best measurement of it anyone has, and without
+    // this the only way back into the instrument is to read two numbers off this report by eye and
+    // retype them. One line, valid JSON, so a script can lift it with a grep and POST it.
+    os << "\n";
+    Key(os, "JFJOCH_DATASET_SETTINGS",
+        fmt::format(R"({{"beam_x_pxl": {:.2f}, "beam_y_pxl": {:.2f}, "detector_distance_mm": {:.3f}, )"
+                    R"("incident_energy_keV": {:.4f}}})",
+                    result.used_beam_x_pxl, result.used_beam_y_pxl, result.used_distance_mm,
+                    experiment.GetDatasetSettings().GetPhotonEnergy_keV()));
+    os << "\n"
+       << " The geometry above as jfjoch_broker's dataset_settings, to carry a refined beam centre and\n"
+       << " distance back to the instrument for the next collection.\n";
+
     if (result.spot_resolution_estimate_A.has_value()) {
         os << "\n";
         Key(os, "SPOT_RESOLUTION_ESTIMATE", fmt::format("{:.2f}", *result.spot_resolution_estimate_A));