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* Rugnux: Processes a collection live while jfjoch_broker writes it (`rugnux <master.h5> <broker URL>`). * Rugnux: Processing starts on the first images and confirms its choices once all are in, so analysis can begin during collection. * Rugnux: Faster processing, especially on servers with several GPUs and CPU sockets and on computers without a GPU (`--no-gpu`, macOS). * Rugnux: Uses much less GPU memory, so large data sets stay on the GPU of smaller cards, and a data set too large for the card is processed on the CPU instead. * Rugnux: On macOS, Bragg integration runs on the Apple GPU. * Rugnux: Better handling of twinning and pseudo-symmetry, with the twin hypothesis written as `<prefix>_twin_<SG>.mtz`, and a wrong `--model` no longer confirms the data or decides the hand. * Rugnux: `--model` accepts predicted (AlphaFold) models and falls back to molecular replacement when the model is not placed as a rigid body (experimental `--mr` forces it), settling space group, hand and twinning and writing a different answer as `<prefix>_mr.mtz`. * Rugnux: Molecular replacement is faster and settles the space group in more cases with several copies in the asymmetric unit. * Rugnux: Deposition-ready mmCIF, a richer report, and numbered steps on the terminal with the full log in `<prefix>_log.txt`; `_P1.mtz`, `--estimate-beam-center` and `--beam-center-search` are removed. * Rugnux: The beam-stop shadow is found correctly on tilted detectors. * Rugnux: Stills files that record a stationary goniometer axis get the default stills geometry refinement. * jfjoch_viewer: "Analyze dataset" uses the same defaults as a bare `rugnux <file>`, and shows the results of processed CBF, marCCD and SMV sweeps. * jfjoch_viewer: The Files panel refreshes on F5 and every few seconds, and the plot type and other selections stay put during live collection. * jfjoch_writer: Memory stays bounded and old data files are closed efficiently on long runs, any failure ends the run in an error state the broker is told about, and the master file appears only after its data files; the ZeroMQ pusher logs when a stalled writer makes it drop images. * Fixes: The TCP image pusher no longer blocks the broker's receiver, GPU out-of-memory failures stop with a clear message, and the XDS plugin masks module and chip edges. --------- Co-authored-by: Filip Leonarski <jungfrau@filips-mac-mini.home> Reviewed-on: #85 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
83 lines
4.9 KiB
C++
83 lines
4.9 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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#include <cstdint>
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#include <vector>
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#include "BeamCenterFFT.h"
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// The transform half of BeamCenterFFTScore, with a CPU (fftw3f) and a GPU (cuFFT) implementation
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// chosen the way the FFT indexer's are. Everything that decides anything - the preparation of the
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// image, the masked Pearson combination, the shortlist and the margins - is shared, so the two
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// engines can differ only in how the four convolutions are computed. That is what makes them
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// comparable: the parity test scores one image with each and compares the shortlists.
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//
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// The masked Pearson needs four convolutions of the prepared image `a` and its valid-pixel mask
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// `m`: C = a (*) a, S = a (*) m, Q = a^2 (*) m and D = m (*) m.
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// The 2D point-inversion score: each surface cropped to 2h x 2w, row-major.
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struct BeamCenterConvSurfaces2D {
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std::vector<float> C, S, Q, D;
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};
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class BeamCenterFFTEngine {
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public:
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virtual ~BeamCenterFFTEngine() = default;
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// `a` and `m` are h x w row-major, as PrepareImage leaves them.
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virtual BeamCenterConvSurfaces2D PointSurfaces(const std::vector<float> &a,
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const std::vector<float> &m, int64_t h,
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int64_t w) = 0;
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// The 2D point score all the way to its shortlist. The default - and the whole of the CPU
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// path - is PointSurfaces followed by BeamCenterPointScore and BeamCenterShortlist2D below.
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// An engine whose surfaces are already somewhere else overrides it rather than moving them:
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// on a 16 Mpixel detector the two host steps are 1.8 s and bringing the four surfaces back is
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// another 0.9 s, against 26 ms of transform.
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virtual std::vector<BeamCenterFFTCandidate>
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PointShortlist(const std::vector<float> &a, const std::vector<float> &m, int64_t h, int64_t w,
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const BeamCenterFFTSettings &settings, double global_variance);
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};
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// The masked Pearson r(t) = (D*C - S^2) / (D*Q - S^2) from the four convolution surfaces, combined
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// elementwise in double: the numerator and denominator are cancellations of large near-equal terms,
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// and the shortlist margins ride on differences of ~0.3 %. Centres whose mirror overlap holds fewer
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// than `min_pair_fraction` of the largest pair count, and those whose overlap carries no variance
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// (see BEAM_CENTER_VARIANCE_FLOOR), score -infinity.
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//
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// This is the reference implementation. An engine that computes the same thing where its surfaces
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// already are is held to it element by element by the parity test.
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[[nodiscard]] std::vector<float> BeamCenterPointScore(const BeamCenterConvSurfaces2D &conv,
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float min_pair_fraction,
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double global_variance);
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// Greedy shortlist of a 2D score surface: strongest peak first, a square of half-width `nms_pxl`
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// around each taken peak suppressed. Ties go to the lowest index, and a non-finite entry is never a
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// peak. The surface is indexed by t = 2c, so the centre grid is half-pixel. Reference, as above.
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// `surface` is consumed - the suppression is written into it.
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[[nodiscard]] std::vector<BeamCenterFFTCandidate> BeamCenterShortlist2D(std::vector<float> &surface,
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int64_t h, int64_t w,
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float nms_pxl, int budget);
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// The denominator D*Q - S^2 equals D^2 times the image variance over the mirror overlap, so an
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// overlap with (nearly) no variance - a mirrored empty corner, everything clamped to zero by the
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// preparation - carries no evidence and its r is pure roundoff (measured: such a region minted
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// r = 4..274 on a synthetic image, in float64 as much as float32). This is the fraction of the
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// whole image's variance an overlap must reach to be scored at all; on real detector images every
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// overlap that passes the pair-count gate is orders of magnitude above it.
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constexpr double BEAM_CENTER_VARIANCE_FLOOR = 1e-4;
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// Smallest 2-3-5-7-smooth transform length >= n. Both engines pad to it, so both score the same
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// grid. A smooth length is not a micro-optimisation here: the naive next-power-of-two pad of a
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// 16 Mpixel detector costs 3x the time of the smooth one on both FFTW and cuFFT, and 2.5 GB of
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// cuFFT plan memory against a few hundred MB (measured).
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[[nodiscard]] int64_t BeamCenterFFTPadSize(int64_t n);
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// BeamCenterFFTScore with the engine named rather than chosen, for the GPU/CPU parity test.
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[[nodiscard]] BeamCenterFFTResult BeamCenterFFTScore(int64_t width, int64_t height,
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const std::vector<float> &mean,
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const BeamCenterFFTSettings &settings,
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BeamCenterFFTEngine &engine);
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