leonarski_fandClaude Opus 5
0fccbe21b5
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A space group confirmed from the intensities AFTER integration is one no constrained fit has produced. The Bravais class is decided on the unrefined indexing candidate, so a two-fold the spot positions never offered leaves the freely refined metric standing in the group's own setting - a C 1 2 1 whose alpha is 88.5 - and that cell goes to the report, the master file and the MTZ. At adoption, re-refine the lattice under the group's constraint against the accumulated rotation spots, at the geometry the images were integrated at, and keep it when the spots do - the bar the indexer's own pseudo-symmetry guard uses. Where they refuse it, report the nearest metric the group fixes and say that a deviation that size is not refinement noise. A cell whose violation is above MAX_METRIC_VIOLATION is the WRONG cell for its group rather than an unconstrained one, and nothing here touches it: a visible mismatch must not become a plausible-looking one. The projection is applied as a change of basis, not as three rebuilt vectors: the three-Coord constructor enforces a right-handed basis, and a left-handed lattice came back with an axis flipped and its free angle replaced by the supplement, which failed the merge outright. Battery over 151 datasets, base against this: 144 byte-identical, 7 cells moved onto their group's metric, no space group changed, no run gained or lost, open arm 94/99 both ways. Every merge statistic of the seven is unchanged except completeness, which rises on four and falls 0.1 % on one. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01KWkZ1o2aoQ9EimF2wtzBky
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.