leonarski_fandClaude Opus 5.5
e6bbfea4c4
The online broker cancelled a collection with "Crystal lattice is coplanar and has no reciprocal cell". The candidate filter in PostIndexingRefinement (used by FFT, FFTW and ffbidx) tests lengths, angles and spot count only; three rows 120 deg apart in one plane pass all of them, and spots along the plane normal index as (0,0,0). Such a candidate - from ffbidx, or one the least-squares refinement walked flat - went on to LatticeSearch and XtalOptimizer, which refuses it and leaves it in place, and then reached Astar() in AnalyzeIndexing/prediction, which throws; the receiver turns that into a cancelled acquisition. - Refine() rejects a candidate below MIN_BASIS_VOLUME_FRACTION, like any other bad candidate. - XtalOptimizerInternal builds the refined lattice first and counts a coplanar result as a failed refinement, writing nothing back (the residual's volume clamp lets a solve end there and report success). Test: PostIndexingRefinement_CoplanarCandidateIsRejected threw the exact message before the fix. rugnux p.mtz unchanged on the three in-house reference sets at --prepass-fraction 1. 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.