2 Commits

Include renames

Author	SHA1	Message	Date
leonarski_fandClaude Opus 5.5	f69339ce63	RotationScaleMerge: fulls-only per-frame scaling (prototype), pooled over sparse frames ... Prototype switch --no-scale-partials: skip the per-frame scaling of the partials and let the fulls (scale-fulls) carry the per-frame scale, as XDS does. Without partial scaling a frame whose fulls number fewer than MIN_REFLECTIONS is fitted over the nearest frames on either side that together hold enough (PoolHalfWidth), on the host and in the GPU kernel. Default path unchanged (p.mtz md5 identical on the three profiling sets). Why: on fine-sliced small-molecule sweeps the per-frame partial scale and the partiality model are degenerate within a rocking curve, and the fit swings G 0.23..1.2 with a 180 deg period (XDS's own frame scale: 0.79..0.99). That imprints an hkl-dependent bias common to all equivalents, which R_meas/CC1/2/ISa cannot see but a refinement against the known structure does. And scale-fulls never fitted a frame on such data: a full is filed under one frame, about 8 per frame, below MIN_REFLECTIONS, so every frame kept G = 1. Measured with SHELXL refining the COD structures (R1 >4sig), default -> switch: aspirin 20 keV 0.096 -> 0.062, aspirin 25 keV 0.094 -> 0.046, citric acid 0.161 -> 0.109, HEPES 0.090 -> 0.070 (XDS 0.030-0.038). Proteins lose ISa with the switch (myob 9.1 -> 7.6, cytc 25.8 -> 13.7), so it is not a default; the choice is to be made from the data. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB	2026-10-03 23:08:12 +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