--mode scale called AnalyzeTwinning but not CalcGlobalWilsonB, so WILSON_B=
read nan there. Mirrors what --mode mx does; on one crystal scale mode now
reports 72.03 against mx mode's 71.91 on the same data, and where the fitted
B is not positive it still reads nan, which is the same verdict --mode mx
reaches. The merged .mtz and .hkl are byte-identical before and after.
docs/CPU_DATA_ANALYSIS.md and BraggStencil.h both said the flux the fixed r1
disk does not capture "is a function of resolution alone, which the per-shell
scale absorbs". Neither half is true. The loss carries a directional component
of several A^2 on top of the isotropic part. There is no per-shell scale, and
there cannot usefully be one: every scale is fitted against a reference built
from a reflection's own symmetry equivalents, equivalents share s^2 exactly,
so any function of s^2 lies in the exact null space of the scaling model. What
actually absorbs the isotropic part is the Wilson B, which is degenerate with
it - so WILSON_B and _reflns.B_iso_Wilson_estimate carry an r1-dependent bias,
measured at 18 A^2 of spread across four radius triplets on one crystal.
The text also corrected a third error: in the default gaussian mode r1 is not
the integration domain at all - the intensity is a profile-fit amplitude over
a grid set by r2 - and a note now sits at the section a reader looking up the
Wilson B actually lands on.
Comments and documentation only for that part; verified by rebuilding and
confirming byte-identical output with no flags.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
leonarski_fandClaude Opus 5
0f5a6e41d6