leonarski_fandClaude Opus 5
01626a54e0
The P1 merge that feeds the space-group search is cut at the first 1/40 shell whose mean I/sigma falls below 1. If even the lowest-resolution shell fails, the cut was abandoned altogether and the search was handed the whole merge out to the detector corner. That inverts under its own feedback. The bound is absolute, while the merged I/sigma it tests is capped by the merge's own asymptote: once noise-dominated high-resolution reflections have inflated the error model's b, no shell can reach 1 - so the case where the cut is abandoned is exactly the case where the merge is worst. Measured on one crystal: b 0.239 -> 0.782, ISa 4.2 -> 1.3, no shell above the bound, 46853 reflections into the search become 3989103, the added operator's agreement falls 0.978 -> 0.429, and a C-centred monoclinic crystal merges as triclinic. Fall back to the lowest shell's own high-resolution edge instead, when that shell is populated enough to define one. It is what the healthy case does anyway - shell 0 is the lowest-resolution fortieth of reciprocal volume, 46852 reflections on the crystal above. Only reachable when rugnux chooses its own resolution limit: an explicit --scaling-high-resolution also constrains the merge this cut is derived from and lands it above the crossing, which is why the battery at matched limits cannot see any of this. Both battery arms are therefore unchanged - space group identical on all 38 crystals, every quality column identical, whether rugnux picks the limit or takes it from the reference. On a deliberately degraded integration the crystal above returns to its true symmetry (294655 unique reflections back to 102514, R_meas 41.4 -> 29.3%) and its error model recovers. Four crystals in the battery sit within a factor of two of the bound, and one sits 0.19% from it. Co-Authored-By: Claude Opus 5 (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.