leonarski_fandClaude Opus 4.8
67a18357b5
De-novo space-group search: - Determine lattice centering from the strength of the systematically-absent class (its mean I/sigma vs the present class) instead of a per-reflection violation count. The count gate was brittle on noisy / obverse-reverse- twinned data, where enough genuinely-absent reflections cross I/sigma>3 to trip the 10% bound although the class is several-fold weaker, and wrongly kept a genuine R-centered lattice primitive. False centerings, whose absent class is as strong as the present one, stay rejected. Screws keep the count test (too few axial reflections to average). - Recover a genuine high-symmetry point group when the merged error model is badly miscalibrated (weak, low-resolution data whose sigmas are far too small). The fixed-sigma chi^2 ratio then grows with point-group order for real symmetry too and wrongly rejects it (a true cubic group reached a chi^2 ratio ~14); the self-normalising systematic-b test stays valid, so once chi2_ref shows the ratio is untrustworthy the promotion is confirmed on the b-test alone. The balloon veto still rejects a twin. This is the gap left when the earlier log10(chi2_ref) widening was removed for the b-veto. Also print the adopted space group and unit cell as a clean one-line summary at the end of the run (de-novo or user-fixed -S), not only in the mmCIF. Full rotation-test battery: exactly the two intended crystals change (both to the correct answer, with lower R-meas and higher ISa), every other crystal unchanged; space-group match 21->22/25. 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.