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rugnux: record the detector distance and beam centre in the merged mmCIF

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Add _diffrn_detector.jfjoch_{distance_mm,beam_center_x_pxl,beam_center_y_pxl} to
the merged mmCIF header, as feedback of the geometry the data was actually
reduced with. When geometry refinement ran (the rotation two-pass or the stills
global refinement, which update experiment_ before the written pass) these are
the refined values; otherwise they are the nominal header geometry.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
This commit is contained in:
leonarski_f
2026-07-18 12:19:16 +02:00
co-authored by Claude Opus 4.8
parent 9bfecaadf5
commit f396385e11
1 changed files with 6 additions and 0 deletions
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image_analysis/WriteReflections.cpp
+6
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@@ -118,6 +118,12 @@ void WriteMmcifReflections(const std::vector<MergedReflection> &reflections,
out << "_diffrn_radiation_wavelength.wavelength " << Fmt(experiment.GetWavelength_A(), 5) << "\n";
out << "_diffrn_detector.detector " << CifStr(experiment.GetDetectorDescription()) << "\n";
// Detector geometry actually used for integration (refined, when geometry refinement ran - the rotation
// two-pass or the stills global refinement update it on experiment_ before the written pass). jfjoch_
// local-data-name items: feedback of the distance / beam centre the data was reduced with.
out << "_diffrn_detector.jfjoch_distance_mm " << Fmt(experiment.GetDetectorDistance_mm(), 4) << "\n";
out << "_diffrn_detector.jfjoch_beam_center_x_pxl " << Fmt(experiment.GetBeamX_pxl(), 2) << "\n";
out << "_diffrn_detector.jfjoch_beam_center_y_pxl " << Fmt(experiment.GetBeamY_pxl(), 2) << "\n";
out << "#\n";
// ---------- merging statistics (_reflns overall + _reflns_shell loop) ----------