2 Commits

Include renames

Author	SHA1	Message	Date
leonarski_fandClaude Opus 5.5	baf2017c97	Defective pixels: mask a persistent patch, not only a lone pixel; sub-lattice ask reads the R contrast ... Two defects that together turned a tetragonal small-molecule crystal (open-arm cuhf2, published P4/nmm) into P222. 1. HotPixelFinder masked a persistent strong pixel only when it stood alone or in a pair ("a larger patch is a feature of the scattering"). On cuhf2 a ring of ~20 pixels reads 1e5-3e5 counts on EVERY frame (dead centre) - stationary in the lab, so no reflection of the rotating crystal. Unmasked, the reflections crossing it ((2,6,+-9)) merged to 3.5e6 / 6.7e5 against 4e4 for the strongest real reflection. The final merge's outlier test removes them (12 equivalents), but the space-group search's P1-like merge has no equivalents to judge by, and the h<->k operator read CC 0.18 / R 0.28 instead of ~0.99 / 0.013. The persistence and strength tests are unchanged; only the isolation requirement is dropped. 2. The sub-lattice ask kept every metric two-fold that passes min_operator_cc. On a pseudo-cubic cell two false cubic two-folds still correlate at 0.31-0.33, LePage closes them with the genuine ones into the full cubic metric, and the tetragonal class in between is never asked. An operator now also has to pass the R contrast every promotion's added operators are held to (min_operator_r_contrast against random_pairing_r / global_best_operator_r, read only where the search reads it): the false ones sit at 0.2, the genuine ones at 1.0. cuhf2: P222 -> P422, R_meas 2.9% -> 2.6%, ISa 45.5 -> 52.3 (overnight-cint had found P422 by the sub-lattice path; rc174-all lost it). Prescan survey, masked pixels base -> new: unchanged on lyso_x06da_ref/5keV/atten_wedge, thau, insu, cytc, myob_split, 9qw8, aspirin20, HEPES, YAG, metformin, nidppe; cuhf2 3 -> 42, 5reo 2 -> 6, lcystine25 0 -> 9 (two clusters of noisy pixels at 3-7 counts/frame on a zero background). Targeted battery (sm2rest-fix vs rc174all-ctl / smt-all): the 15 protein / sub-lattice sets (lyso x3, thau, insu, cytc, myob_split, 5reo, 9qw8, 6iu6, 6iu8, 6iu9, 6z8o, 8t7r, 9ea5) identical to the 4th digit; SM sets identical except cuhf2 (above) and lcystine25, SHELXL R1 .112 -> .151: the nine masked pixels flip the fulls-only per-frame scale smoother on that polycrystalline sweep from "settled after 29 iterations" to "stopped settling" (the base run reproduces bit-identically) - a sensitivity of that smoother, reported to the scaling work, not of the mask. Test: HotPixelFinder_PersistentPixelNotBragg gains a 3x3 patch that must be masked. The device-vs-host test now waits for each queued frame before overwriting the shared device buffer; it remains flaky at ~4/25 on the base binary as well (a borderline pixel or two differ), which is pre-existing and not addressed here. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB	2026-10-04 20:42:11 +02:00
leonarski_f	84228bf8be	v1.0.0-rc.173 (#83) ... * jfjoch_broker: Optional per-dataset authentication - statistics, images and plots can require a bearer token, which jfjoch_viewer supports. * jfjoch_viewer: Dark mode and a theme-matched colour scheme, a magnifier panel, and simpler contrast and background controls. * Rugnux: Multiple performance improvements on GPU and CPU (CPU-only processing up to 40% faster, faster image decoding on ARM), with unchanged results. * Rugnux: `--model` rigid-body refinement runs on the GPU, and the model-validation check is faster and more reliable. * Rugnux: Improved scaling and merging - error model, outlier rejection, absorption correction and French-Wilson amplitudes now agree more closely with XDS and ctruncate. * Rugnux: Improved integration - radial background on powder and ice rings, crowded rotation data keep their reflections, and CPU-only builds integrate large unit cells as GPU builds do. * Rugnux: More robust detector geometry - measured beam centre, X-ray bandwidth and goniometer rate, and geometry refinement accepted only on significant evidence. * Rugnux: Merged files are written in the standard setting, or in the setting of a reference MTZ, structure-factor mmCIF or model, with its free-R flags. * Rugnux: Richer report - ice and powder rings, further lattices, superstructure candidates and mosaicity, with warnings worded as prompts to check. * Rugnux: Clear error messages when a data set needs more GPU or host memory than is available. Reviewed-on: #83 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>	2026-09-29 15:57:32 +02:00