leonarski_fandClaude Opus 5.5
c0bcf1a7a9
The refined geometry is no longer written as a whole p_XDS.INP (and the report's XDS_INPUT= key is gone). Instead the report carries one section, XDS GEOMETRY KEYWORDS, with the XDS.INP keywords that carry the geometry the result was integrated at: ORGX/ORGY (PONI, 1-based), DETECTOR_DISTANCE, the detector axes where the detector is tilted, INCIDENT_BEAM_DIRECTION with X-RAY_WAVELENGTH, and ROTATION_AXIS in XDS's sense (rugnux's axis negated, as verified with XDS IDXREF). No cell or space group: XDS determines those. The lines carry a "# XDS.INP> " prefix, so sed lifts them ready to paste. The same keywords were logged by LogXDSGeometry at the start of every pass, with the axis in rugnux's sense; that printing is removed, so the report section is the one place they are stated. Docs updated (RUGNUX_REPORT, RUGNUX_INTEGRATION, RUGNUX, RUGNUX_TUTORIAL). Output only; p.mtz md5-identical on 3 battery sets. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
Jungfraujoch
Application to receive and analyse data from the PSI JUNGFRAU and EIGER detectors, together with
rugnux, its program for processing stored diffraction data - rotation and serial, macromolecular
and small-molecule - from images to merged reflections.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.