S.S0 = |S||S0| cos(2theta), so dividing the rocking rate |m2 . (S x S0)| by it
added a spurious 1/cos(2theta) factor (1.0 at low res, 1.8x at 1 A) to the
reciprocal Lorentz, hence to the absolute/Wilson scale. Divide by |S||S0| to get the correct zeta*sin(2theta) (times a constant 1/lambda^2 the overall scale
absorbs). The spurious factor depends on 2theta only, so it cancels within a
resolution shell and between symmetry mates -- CC1/2, CCref and R-meas are
metric-neutral -- but it corrupts the absolute scale and destabilises the
per-image B-factor and cross-resolution error model. CPU and GPU kernels.
Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
7a4fadf29b