leonarski_fandClaude Opus 5.5
13dd2a8710
The placed candidate of lowest R-free is known once the groups' searches are done. Its null and its comparisons with the other candidates (the copies carried into another group beside tNCS, the paired R) used to start only after the tNCS searches again and the null, one after the other. They now start as soon as the groups are done, beside the searches again, and the choice takes each where it comes to the same placements (matched by the placement itself); anything the choice does not reach is waited for and dropped. A null and a comparison are the same number whenever they are computed, so nothing changes but when they run. All of them are waited for before a merge's rigid-body engines are given back. The rigid-body pool gets engines for those fits at once (a null's replicates, a carry and a group searched again: at least 13); the transform's layout is still decided on the search's own fits. Measured on 4x Tesla T4 (24 threads), MR step, two runs each, byte-identical p.hkl, p_model.pdb, p_maps.mtz and MR log lines against the base on 1 and 4 cards: - cytochrome C (AF model, 3 copies, tNCS, enantiomorph decision): 4 cards 2.18 -> 1.74 s, 1 card 2.91 -> 2.71 s; - thaumatin (AF model, one copy, no tNCS): unchanged (1.62 / 2.49 s), it has no comparisons to overlap; - 9s02 (AF model, 4 cards): 8.53 -> 8.39 s, identical. [MolecularReplacement] and RigidBody* pass on 4 cards. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01PXc1zD1yxHqaR1DGdCTHL4
Jungfraujoch
Application to receive and analyse data from the PSI JUNGFRAU and EIGER detectors, together with
rugnux, its program for processing stored diffraction data - rotation and serial, macromolecular
and small-molecule - from images to merged reflections.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.