A rotation run now writes the geometry it integrated at as an XDS input
beside the report: ORGX/ORGY (the PONI, 1-based), DETECTOR_DISTANCE, the
detector axes carrying the tilt, wavelength, the rotation axis the run
integrated at (ProcessResult::used_rotation_axis, after any sign rescue),
oscillation (with an adopted rotation scale), starting angle/frame, data
range, NX/NY/QX/QY, OVERLOAD, sensor thickness, space group and cell (left
commented where the group is not in its number's reference setting),
FRIEDEL'S_LAW per -A and the merged resolution range. HDF5 inputs get the
master file as an x_??????.h5 template and a LIB= line to point at the
reader plugin; a CBF series gets its ???? template and its own frame
numbers. The report names the file (XDS_INPUT=). Conventions per Kabsch
(2010) Acta Cryst. D66, 125-132.
The rotation axis goes out negated: rugnux turns the crystal by -phi about
its axis (IndexAndRefine), XDS by +phi about ROTATION_AXIS. Checked with
XDS IDXREF on two exports (one CBF, one HDF5 via durin): the negated axis
indexes 99.5% / 14% of the spots, rugnux's own sign 37% / 0.04%. On the
CBF set XDS then ran DEFPIX/INTEGRATE/CORRECT from the file unchanged
(apart from the job list): 99.8% complete, ISa 23.3, direct beam within
0.15 px and cell within 0.07 A of rugnux's.
Output only; no result changes.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
leonarski_fandClaude Opus 5.5
244f3c0f9d
