Running Rugnux gains a "Small-molecule data" section: what the default run
does about short axes, wide and split spots, sparse patterns, overloads and
glide / centre-of-symmetry space groups, the two settings worth checking
(polarization on a laboratory source, the resolution cut), and what the
unmerged HKLF 4 file holds. Rugnux with other programs gains a worked
SHELXT -> SHELXL route (instruction file built from the report keys, what
SHELXL does with the unmerged file). The SHELXT/SHELXL commands were run on
a battery set's output to check they work as written.
The quick start's file list now includes <prefix>_detector.jpg, which every
default rotation run writes.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
leonarski_fandClaude Opus 5.5
39abdb9f58
