leonarski_f
fca2a77b0c
Reflections coarser than --scaling-low-resolution (default 50 A) are now merged and written - what maps and refinement want of the lowest resolutions - but stay out of every fit of the scale model, by the same path an ice-ring observation takes (excluded from scaling, kept for merging), under a name of its own: RotationScaleMerge's per-observation flag is now `unscaled` (UNSCALED_ICE | UNSCALED_LOW_RES; on the device OBS_UNSCALED = OBS_ON_ICE_FLAG | OBS_LOW_RES_FLAG), set from the reflection on the host and in the device ingest, and only its ice bit marks a merged reflection as on an ice ring. The stills merge drops its low-resolution cut; ScaleOnTheFly, StillsPartialityRefine and the reindexing correlation keep it. The merge statistics run over the whole sphere unless --report-resolution declares a range, so the reflections the beam stop hides count as missing. Which coarse reflections exist at all is the beam-stop shadow test's decision (a7610d847). Why not simply lift the limit: on 5nw5, 35 reflections beyond 50 A bent the scale model enough to move the merged 20-50 A intensities by +61 % and 10-20 A by +19 % (Wilson B 319 -> 382, REFMAC R-free +0.006). Kept out of the fit, the merged intensities at 10-50 A are unchanged to 0.2 % and Wilson B is 307. CPU subset battery against the previous commit (lp-cpu-v2 / lp-cpu-v1): REFMAC 0-cycle R-free 5nw5 +0.0004, 6oel +0.0005, others within 0.0001; rugnux's own R-free/R_model rise where the new >50 A terms enter it (lyso R_model 0.2714 -> 0.2739; the model is poorest there). Kept beyond 50 A: 7qij 61, 5nw5 35, 6oel 14 unique. In-house photon-counting sets unchanged, except insu_I_x06da_ref, where the delta-CC1/2 frame exclusion now removes 449 instead of 78 frames: refres R_meas 0.246 -> 0.167, ISa 33.5 -> 35.4, R_free 0.2443 -> 0.2427, anomalous signal 3.31 -> 3.38 (XDS: R_meas 0.349, ISa 25.1). Stills (lcls242_s/t, lcls222, euxfel83, sacla236) within 0.0002 of the previous commit. GPU (device ingest) and CPU give the same 5nw5 merge. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu (cherry picked from commit 32a9fbcb3ca67879ceb051c13f58d61fe85530f4)
Jungfraujoch
Application to receive and analyse data from the PSI JUNGFRAU and EIGER detectors, together with
rugnux, its program for processing stored diffraction data - rotation and serial, macromolecular
and small-molecule - from images to merged reflections.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.