Add a dataset-wide isotropic Wilson B-factor estimate, the analogue of XDS's
"WILSON LINE ... B=" which we did not export. CalcGlobalWilsonB fits ln<I> vs
1/d^2 over the merged reflections (B = -2*slope), skipping the low-resolution
non-linear region (d > 4 A) and shells past the signal limit (<I/sigma> < 1)
so the estimate is insensitive to how far the merged data were carried. It is
diagnostic only - not fed back into scaling - and is written to the mmCIF
(_reflns.B_iso_Wilson_estimate), the printed merge statistics, and the log.
Also harden the per-image Wilson B (CalcWilsonBFactor): accept the fit only
when it is well-correlated and physically plausible (0 < B < 200 A^2), else
leave b_factor unset. A bad frame (an indexing glitch, too few reflections)
otherwise produced a wildly steep Wilson line and a B of several hundred A^2
that polluted the per-image plot; NaN is preferable to garbage.
Diagnostic-only: the merged intensities and every merge statistic are
byte-identical (verified baseline vs modified on the rotation battery).
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
85cf826d2e