leonarski_fandClaude Opus 5.5
3783d388ed
QUALITY-AFFECTING, separate from the exact commits before it. The nine null replicates were fitted at the data's full resolution: a full-resolution Fcalc and mask, 1 + n(indexing candidates) scale fits over every reflection, the rigid body (which already stops at 3.5 A), then another Fcalc and fit. Those full-resolution scale fits were most of the null's CPU. Now the replicates, the real model's R-work and the real indexing margin they are compared with are all computed to max(d_min, 3.5 A) - the same fits on the same reflections on both sides - but never on fewer than 1000 free reflections, since the margin is read in R-free: on a small cell the limit moves out to where 1000 of them are, or to the data's own. The reported R-factors, maps, placement and files are still made at full resolution; only the null test moves. Why the free-reflection floor: without it the [ModelValidation] reindexing test (a 34x34x38 A cell, 1553 reflections) lost its decision - at 3.5 A its margin was read on ~30 free reflections, the null margin sd went to 0.053 and the real margin to +2.6 sigma, under the gate of 3. Measured against the floor-fixed build before this commit (battery commands, --model; CPU seconds in the null - wall clock on this shared box moved with other jobs, 2-4x less where it was quiet): set CPU s R-work sigma indexing margin sigma verdict / decision / files 9hnc 2307 -> 583 +10.4 -> +15.3 +106 -> +21 (reindexed) same / same / identical 8sa8 1382 -> 313 +328 -> +203 - same / same / identical 8xtg 968 -> 496 +215 -> +172 +77 -> +27 (kept) same / same / identical 9fhc 1042 -> 737 +201 -> +139 +76 -> +41 (reindexed) same / same / identical 9bn8 393 -> 153 +378 -> +235 +137 -> +56 (reindexed) same / same / identical 5epe 631 -> 600 +0.01 -> -0.03 +26 -> +25 (not decided) same / same / identical Sets where the null does not run (6oel, 5reo) are untouched by construction. The sigmas drop because the null's sd at 3.5 A is about twice as wide; the smallest margin here is still 8x the gate, but a borderline indexing decision would be decided less often, not more. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01D1G8gJVAy6gp1K5Dz3NE5C
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.