Rotation scaling modelled dose-dependent scattering power with a single
global relative-B decay slope only (RefineDecay); per-frame refinement was
scale-only. Add a per-batch relative Debye-Waller B, both as an opt-in
correction and as an always-on measurement.
- FitRelativeBCurve / SolveCurvatureSmoothedB: per rotation-range batch, fit
the s^2 slope of ln(Iref/Iobs) that the resolution-flat per-frame G leaves,
regularised by a second-difference (curvature) penalty so a genuine smooth
relative-B is kept while resolution-correlated noise (which an unconstrained
per-batch fit would chase into an oscillating curve) is suppressed.
- Correction (--relative-b[=deg], default off): applied after RefineDecay,
gated by a physical peak-to-peak floor and cross-validated by ASU-group
parity (a per-batch parameter owns whole frames, so it is scored on held-out
equivalents, not held-out frames). On a battery re-scaling identical stored
reflections it is a no-op on well-behaved data and a small gain on
radiation-damaged rotation data; never a regression.
- Radiation-damage monitor (always on for rotation, report-only): measure the
relative-B change from the pristine low-dose start of the run to its end
(a whole-run-mean reference inverts on damaged data) plus the per-batch
curve, and report them on the command line (in the radiation-damage report
and the merge statistics) and in the mmCIF (_reflns.jfjoch_radiation_damage_
relative_B and a per-batch loop). A large magnitude flags radiation damage,
complementing the existing per-image CC / mosaicity read.
- --scale now reproduces the de-novo rotation merge (it previously omitted
scale-fulls and smooth-G, silently using a weaker model), and honours
--relative-b, so an offline re-scale matches the full pipeline.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
c5cfdcef7e