LevMarFit takes compute_wssr() in a copy (ComputeWSSR) that keeps each
reflection's exp(-0.25 * b_star.r_u_r(h)); when the step is accepted,
ComputeLMMatrices is evaluated at exactly those parameters and takes the same
values from there instead of calling exp again. Same expressions, same
parameters, same numbers.
Bench against the base FitModelScale (single thread, 48k reflections, P2_1):
1.65 -> 1.10 s for this and the previous commit together; P1, P2_12_12_1,
P6_122, I23 and the dependent n<=5 path identical to the bit and 30-40% faster.
Validation outputs (p.hkl md5, p.mtz / p_maps.mtz data, maps, p_model.pdb, log)
identical to the base: CPU build --mode scale on 5reo, myob_x10sa, 8sa8, 8xtg,
5ebi at -N 1, default and -N 8; full CPU runs of 9ea5, 6iu5, 7dkp; the GPU build
with no visible device on the five --mode scale sets.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
leonarski_fandClaude Opus 5.5
7a6b194e09