leonarski_fandClaude Opus 5.5
2a3d60fb82
- An MR ENANTIOMORPH decision is taken into the answer's label only as --model takes a model's enantiomorph: ValidateAgainstModel runs on the placed model (in a scratch directory, removed after) and its adopted_model_enantiomorph - fit over its null, anomalous map at the atoms not inverted - decides; otherwise ENANTIOMORPH_VETOED. The hand-check numbers go to the MODEL PRIOR section. - Rotation and translation functions on the GPU (MolecularReplacementGPU.cu): one block per orientation for the rotation function; per orientation the copies, the bin weights, a gather of the Crowther-Blow coefficients (CSR lists, fixed order, no atomics) and a cuFFT C2R, block-reduced statistics finished on the host in a fixed order. The CPU path (FFTW) is unchanged in what it computes; the orientation-independent part of the translation function (TranslationSetup) is now built once per group on either path. - Rescoring: a placement clashing with its mates over twice the limit is not refined, one rigid-body engine per group, and the null is built only for the candidate the choice falls on. Measured MR step on the RTX 5080 (before -> after, seconds; hand check extra where it runs): 3r6o 1.77 -> 0.67, neg 2.14 -> 0.37, 11if 1.20 -> 0.51 (+0.6 hand check), 7ris 1.46 -> 0.56 (+0.6), 9zmu 4.71 -> 1.07 (+0.9). Rotation 0.50 -> 0.02 s and translation 1.17 -> 0.13 s on 9zmu. Mirrored-detector runs of two anomalous lysozyme sets: the hand check vetoes (map inverted at the model's atoms); the unmirrored runs adopt. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
38 lines
1.7 KiB
C++
38 lines
1.7 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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// The molecular-replacement search on a GPU (CUDA builds only; the header itself needs no CUDA): the
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// rotation function and the translation function of MolecularReplacement.h, the same functions as the
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// CPU computes - the same trilinear interpolation of the same molecular transform, the same bins, the
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// same coefficients on the same grid - in float on the device, with cuFFT for FFTW. The two agree to
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// rounding, not bit for bit. Every reduction runs in a fixed order and nothing is summed with an
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// atomic, so the GPU is deterministic on its own.
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#include <memory>
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#include <vector>
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#include "MolecularReplacement.h"
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struct MolecularReplacementGPUState;
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struct MolecularReplacementGPUGroup;
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class MolecularReplacementGPU {
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public:
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// Uploads the molecular transform, on the calling thread's current device. Throws JFJochException on
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// a CUDA failure, as every call below does.
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explicit MolecularReplacementGPU(const MolecularTransform &ft);
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~MolecularReplacementGPU();
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std::vector<double> RotationFunction(const SearchReflections &refl, const gemmi::UnitCell &cell,
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const gemmi::SpaceGroup &sg, const std::vector<gemmi::Mat33> &rotations);
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// The translation function of one group at each of `rotations`.
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std::vector<TranslationPeak> TranslationFunction(const TranslationSetup &setup,
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const std::vector<gemmi::Mat33> &rotations);
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private:
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std::unique_ptr<MolecularReplacementGPUState> state_;
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};
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