leonarski_fandClaude Opus 5.5
04655bd8bf
On macOS, where a Metal device may be used (not under --no-gpu), each merge's rotation stage - the sphere and the peaks' refinement - runs on the GPU: the same trilinear interpolation of the same transform in float, one threadgroup per orientation, every bin's sums of |F|^2, |F|^4 and |F|^2 (E^2 - 1) in a fixed order, and the correlation made of them in double on the host. The GPU reads its own copy of the transform in 2 x 2 x 2 bricks (1.3x faster than the grid's rows, as the eight corners then lie on fewer cache lines), made for the rotation stage and given back before the translation function; the seeds' orientations later on stay on the CPU. Where the GPU fails, the stage goes on on the CPU with a warning. The kernel is MolecularReplacementMetal.metal, carried in the binary as the Bragg integration's are. Elsewhere nothing changes. Measured on an Apple M6 (16 GB), alternating with rc176 + the CPU prefetch, two runs each: - 4nwv (the timing benchmark's moved model): rotation 78.9 -> 30.7 s, wall 344.5 -> 298.8 s; peak footprint 16.1-16.8 -> 18.5 GB. - 9s02: rotation 2.99 -> 0.28 s, wall 79.2 -> 76.4 s. p.hkl, the placed model and the maps are identical to the CPU's on both, and so is every line of the molecular-replacement log (RF Z, TF Z, R values). The RF itself agrees with the CPU's to 1e-4, with the same best orientation (MolecularReplacementMetal_MatchesCPU, [portable]). Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_018My7tqt8a4LyKKjP3FhScT
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.