leonarski_fandClaude Opus 4.8
bab52a8077
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After scale-fulls, RotationScaleMerge can now fit two optional multiplicative corrections on the combined fulls (both off by default, rotation only): - -B (decay): a global Debye-Waller relative-B rate for radiation damage, ln(Iref/Iobs) = 2 (dB/dn)(n - nbar) s^2, folded into the per-full scale. Engages only above a physical floor (total relative-B > 2 A^2), so it is a no-op on low-dose data. (-B was previously rejected for rotation.) - --absorption[=iter]: a smooth factor over the diffracted-beam direction in the goniometer frame (predicted detector position de-rotated by the spindle, so a crystal-frame direction is sampled at many angles). Wires the existing ScalingSettings::absorption_iter scaffold. Negligible at hard X-rays; matters at low energy. On lyso_ref it is ISa-neutral (+0.5) but drops R-free 0.219 -> 0.212 against the deposited model: a smooth absorption error cancels among symmetry mates (small ISa effect) yet still biases the intensities (real R-free effect). Both are CROSS-VALIDATED: the surface is fit on even frames and applied only if it improves the held-out odd-frame equivalent agreement by a clear margin (and vice versa), so a fit to noise where the systematic is absent does not generalize and is discarded - the correction never adds scatter. Battery: EcwtCQ066S +2.4 ISa, lyso_ref R-free win, others neutral. Also fixes a latent bug this exposed: the GPU->host corr download before the CPU 3D-combine was gated on --dump-observations only, so any other forced-CPU-combine path (the new -B/--absorption) read a stale host corr and mis-scaled every full. The download condition now matches the CPU-combine condition. Predicted detector position (px, py) is carried on the combined fulls for the absorption surface (CPU combine only; unused by the GPU SoA path). Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>