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Jungfraujoch/image_analysis/indexing/FFTIndexer.h
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leonarski_fandFilip Leonarski 19b135186d
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v1.0.0-rc.175 (#85)
* 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>
2026-10-16 15:34:43 +02:00

75 lines
3.6 KiB
C++

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include "Indexer.h"
#include "../../common/UnitCell.h"
#include "../../common/Coord.h"
#include "../../common/CrystalLattice.h"
#include "../../common/IndexingSettings.h"
#include "FFTResult.h"
#include "SpindleBlindFraction.h"
#define FFT_MAX_SPOTS (64*1024)
class FFTIndexer : public Indexer {
protected:
const float min_length_A;
const float max_length_A;
const float min_angle_deg;
const float max_angle_deg;
const int nDirections;
const unsigned refine_threads;
float histogram_spacing;
int64_t histogram_size;
std::vector<Coord> direction_vectors;
size_t input_size;
size_t output_size;
// Per-direction best peaks (host)
std::vector<FFTResult> result_fft;
void SetupUnitCell(const std::optional<UnitCell> &cell) override;
// widen=false: combine only the shortest few filtered vectors (fast, correct for compact cells).
// widen=true: anchor the two short axes but let the third range over all vectors (reaches the long
// axis of a large/elongated cell). Used only as a fallback when the standard reduction indexes poorly.
std::vector<CrystalLattice> ReduceResults(const std::vector<Coord> &results, bool widen) const;
// `magnitudes`, when given, receives the FFT peak prominence of each returned row, in the
// same order. The spindle severity needs it to tell a crystal's real rows from the short
// spurious ones a long cell produces; nothing else does, so it is optional.
std::vector<Coord> FilterFFTResults(size_t max_vectors,
std::vector<float> *magnitudes = nullptr) const;
// Replace each row whose FFT length is an alias of a longer one by that longer row (see the definition).
void DeAlias(const std::vector<Coord> &coord, size_t nspots, std::vector<Coord> &rows) const;
std::vector<CrystalLattice> ReduceAndRefine(const std::vector<Coord> &coord, size_t nspots,
const std::vector<Coord> &filtered, bool widen);
float IndexedFraction(const CrystalLattice &latt, const std::vector<Coord> &coord, size_t nspots) const;
void SetupDirectionVectors();
// Replace the search directions with a small cap around `axis` (same count, so the transform and
// its plan are unchanged) and return the strongest peak found in it.
std::optional<Coord> SearchCap(const std::vector<Coord> &coord, size_t nspots,
const Coord &axis, float half_angle_deg);
// Direction perpendicular to every vector of `filtered`, when they all lie in one plane and so
// cannot close a cell; empty otherwise.
std::optional<Coord> DegeneratePlaneNormal(const std::vector<Coord> &filtered) const;
// Filled by RunInternal from the shortlist it already computes; read out by Indexer::Run.
std::optional<SpindleSeverity> spindle_severity;
std::optional<SpindleSeverity> GetSpindleSeverity() const override { return spindle_severity; }
std::optional<SpindleSeverity> RunSeverityOnly(const std::vector<Coord> &coord) override;
virtual void ExecuteFFT(const std::vector<Coord> &coord, size_t nspots) = 0;
// Called after direction_vectors is rewritten, for implementations that keep a copy of it.
virtual void DirectionsChanged() {}
public:
explicit FFTIndexer(const IndexingSettings& settings);
~FFTIndexer() override = default;
std::vector<CrystalLattice> RunInternal(const std::vector<Coord> &coord, size_t nspots) override;
};