- WarmUpModelValidation did nothing for a prediction (no crystal cell: "no atoms or no unit cell"), so a broker's
first molecular replacement paid every first use on the GPU. A prediction is now warmed up by a search of its
own (WarmUpMolecularReplacement): its search model in a P 1 21 1 cell four radii on each edge, that crystal's
intensities to 2.5 A, the search, and the validation of what it placed. RunMolecularReplacement waits for a
warm-up still running, as ValidateAgainstModel does. --simulate-live warms the model up as the broker does at
upload. Result-identical.
- fast_live with a prediction (or --mr): the search starts on the geometry pre-pass's merge, averaged into a group
from that merge's own space-group search (to 3 A, standard setting), beside the second pass, on card 1 % cards,
a quarter of the threads, under GPUWorkBeside. At the answer's merge CarryMolecularReplacement takes it over
where it holds - same group and a cell within 1%, every copy refined by the rigid body beside the others
against the answer's merge and its R-free within R_FREE_MARGIN of the one it was found at - and the merge is
searched itself otherwise (and always where the twin hypothesis' merge is searched too). RESULT-CHANGING only
in the refinement end point of the placement.
Sim-live (10 ms/frame, RTX 5080): molecular-replacement step thaumatin 0.96 -> 0.31 s, cytochrome C 1.19 ->
0.25 s; merged reflections identical; thaumatin placed model identical (0.000 A), R-free 0.3765 both;
cytochrome C a symmetry-equivalent placement, CA rmsd 0.03-0.05 A per copy, R-free 0.4443 -> 0.4431.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01PXc1zD1yxHqaR1DGdCTHL4
leonarski_fandClaude Opus 5.5
6f5c235fd7