leonarski_fandClaude Opus 4.8
7d240a120c
When de-novo rotation indexing demotes a pseudo-symmetric metric to a primitive/triclinic cell, the space-group search never tested the candidate symmetry operators - its operator set is bounded by the indexer's lattice, whose holohedry is trivial for P1 - so a genuinely centred lattice (C-centred monoclinic, EcwtCQ244) was locked to P1. A merely pseudo-symmetric triclinic cell (EcwtCQ066) is metrically indistinguishable from a real one (same 2x C-lattice, same absences), so the decision cannot be made from spot positions: the 2-fold is an intensity property and must be decided after P1 integration, as XDS does in CORRECT. After the P1 space-group search, if the metric is pseudo-symmetric, reindex the merged reflections to the candidate's conventional setting and re-run the search there. The I(h) vs I(Rh) correlation confirms a real centred lattice and rejects a pseudo-symmetric one. The centring itself cannot be read from absences here (integrated in the primitive cell, its centring-absent reflections do not exist), so among the point-group-equivalent candidates the intensities cannot separate, the one matching the metric candidate's centring is chosen. On confirmation the integrated reflections, lattice and cell are reindexed, the rotation merge is re-ingested, and the data are re-merged in the adopted space group. Scaling-only - the indexer is untouched. EcwtCQ244-B1-1 and -E3 -> C2 (2-fold CC 0.99); EcwtCQ066 stays P1 (CC 0.31); the rest of the 24-crystal de-novo battery is bit-identical. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.