compute_model_factors' CPU path (no GPU, or the grid does not fit the card)
gridded the density with gemmi's serial put_model_density_on_grid and the mask
with SolventMasker::put_mask_on_grid. It now uses ModelGrid's
PutModelDensityOnGrid / PutMaskOnGrid with -N threads, sharing one set of orbit
leaders (the two grids are the same size) - gemmi's grids bit for bit at any
thread count, as the rigid body already uses them. The GPU path is untouched.
Exactness: p.hkl md5, p.mtz/p_maps.mtz reflection data, the three maps and
p_model.pdb identical to the base and the validation log lines identical (up to
the order of concurrent replicate lines) - CPU build, --mode scale --model on 5reo,
myob_x10sa, 8sa8, 8xtg, 5ebi at -N 1, default and -N 8; full CPU runs of 9ea5,
7dkp, 6iu5, 8tyy; 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
76f9192fb4