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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

167 lines
9.3 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include "BraggIntegrationEngine.h"
#include "BraggPassA.h"
#include "BraggPassB.h"
#include "../../common/PixelMask.h"
class CompressedImage;
// Plain-C++ reference/fallback engine: a faithful serial re-expression of BraggIntegrate2D (box
// sum) and ProfileIntegrate2D (Kabsch profile fit) reading the preprocessed int32 image. Also the
// numeric oracle the CUDA engine is checked against, and the engine the Metal engine extends.
class BraggIntegrationEngineCPU : public BraggIntegrationEngine {
// Core integrator, templated on a pixel sampler so it reads either the preprocessed int32 buffer
// or a raw CompressedImage of any pixel type - both presented per-pixel in the INT32_MIN(masked)/
// INT32_MAX(saturated) convention - without ever materialising a second full-image copy.
// Full-frame scratch of RunImpl: the reflection mask and the signal-region owner map. A call writes
// only around its reflections, so these keep only the 16x16-pixel tiles written since the last
// Clear(): a frame-sized array was mostly never read, yet over a sweep every page of it got
// touched, in every worker. Reading a tile nothing wrote gives `empty`.
template <class T>
class TiledFrame {
static constexpr int TILE = 16;
int tiles_x;
T empty;
std::vector<int32_t> tile_start; // per tile: where it starts in `pixels`, -1 = not written
std::vector<int32_t> written; // the tiles written, for Clear()
std::vector<T> pixels;
public:
TiledFrame(int width, int height, T empty)
: tiles_x((width + TILE - 1) / TILE), empty(empty),
tile_start(static_cast<size_t>(tiles_x) * ((height + TILE - 1) / TILE), -1) {}
T Get(int x, int y) const {
const int32_t start = tile_start[(y / TILE) * tiles_x + x / TILE];
return start < 0 ? empty : pixels[start + (y % TILE) * TILE + x % TILE];
}
T &At(int x, int y) {
const int t = (y / TILE) * tiles_x + x / TILE;
if (tile_start[t] < 0) {
tile_start[t] = static_cast<int32_t>(pixels.size());
pixels.resize(pixels.size() + TILE * TILE, empty);
written.push_back(t);
}
return pixels[tile_start[t] + (y % TILE) * TILE + x % TILE];
}
void Clear() {
for (int t : written)
tile_start[t] = -1;
written.clear();
pixels.clear();
}
};
TiledFrame<uint8_t> refl_mask;
TiledFrame<uint32_t> owner;
// Marks every predicted reflection's r2 region in refl_mask (MASK_FLUX / MASK_TAIL), visiting them in
// `order` (any order gives the same mask).
void MarkNeighbours(const std::vector<Reflection> &predicted, const std::vector<uint32_t> &order);
template <class Sampler>
std::vector<Reflection> RunImpl(const Sampler &img, const std::vector<Reflection> &predicted,
size_t npredicted, int64_t image_number);
// Pass B's single-precision part for reflection i, as the Metal engine's kernel does it: the profile
// (the shell's learned one, or the Gaussian, built in `cells`), how much of it is readable, and the
// fit. fit_pixels is scratch: the pixels the fit reads, gathered once.
struct FitPixel { float Pp, signal; };
template <class Sampler, class OwnerMap>
BraggFitOut FitProfile(const Sampler &img, const OwnerMap &owner_map, const BraggFitSetup &s, size_t i,
const std::vector<float> &shell_profiles, std::vector<float> &cells,
std::vector<FitPixel> &fit_pixels) const;
// Whether enough of a reflection's profile is readable, and its own, for the fit to be kept.
bool FitKept(const BraggFitOut &o) const;
protected:
// The run's pixel mask, packed 32 pixels to a word (PixelMask::GetPackedMask). An unreadable pixel
// it does not explain was unreadable on this frame only - an overload (see Reflection::overloaded).
std::vector<uint32_t> static_mask;
// Identity sampler over the preprocessed int32 buffer (already in the engine's convention).
struct BufferSampler {
const int32_t *p;
int32_t operator[](size_t i) const { return p[i]; }
const void *address(size_t i) const { return p + i; }
};
// The owner map as one frame-sized array, as the Metal engine builds it (TiledFrame's Get otherwise).
struct FlatOwnerMap {
const uint32_t *p;
size_t width;
uint32_t Get(int x, int y) const { return p[static_cast<size_t>(y) * width + x]; }
};
// Pass A's result for one reflection: the box sum, its background, centroid and strong flag.
struct Rough {
double I = 0.0, sigma = NAN, bkg = 0.0, obs_x = 0.0, obs_y = 0.0;
double bkg_var = 0.0; // variance of the background ESTIMATE itself, bkg / n_bkg
double var_bkg = 0.0; // total non-signal variance carried to the merge
int64_t I_sum = 0; // kept so I can be rebuilt after the radial background correction
int n_inner = 0;
int n_disk = 0, n_own = 0; // signal-disk pixels, and how many of them are this reflection's
int r_bin = 0; // rounded distance from the beam centre, indexes the radial curve
int k_bin = 0; // which radial-background kernel this reflection's stencil needs
int cx = 0, cy = 0, shell = -1;
bool ok = false, strong = false, has_obs = false;
bool full = false; // every pixel of the signal disk was readable
bool overloaded = false; // a pixel of the signal disk was saturated
};
// Everything pass A hands the profile passes.
struct PassA {
std::vector<Rough> rough;
// Radial background curve, accumulated from the ring pixels the background clip keeps. Integer
// sums, so the order the pixels arrive in does not matter.
int n_rad = 0;
std::vector<int64_t> rad_sum;
std::vector<int> rad_cnt;
double inv_d2_min = 0.0, inv_d2_max = 0.0; // resolution range of the complete reflections
};
PassA StartPassA(size_t npredicted) const;
// Whether pass A sigma-clips this reflection's background ring, and the clip threshold: the ring
// pixels at or below it are kept. A pixel value is an integer, so the threshold is one too.
bool ClipsRing(const BraggBoxSums &s) const;
int32_t ClipThreshold(const BraggBoxSums &s) const;
// Pass A's result for reflection i from what its box walk counted, and from its clip sums where
// ClipsRing. bkg_vals holds the ring pixels for the trimmed-mean background, and is sorted here.
void FinishPassA(PassA &a, size_t i, const Reflection &r, const BraggStencil &st, const BraggBoxSums &s,
const BraggClipSums &clip, std::vector<int32_t> &bkg_vals);
// Everything after pass A: the radial background correction, then either the box-sum results or
// the profile learning and pass B. Defined for BufferSampler with either owner map, and for the
// CompressedImage samplers with the tiled one.
// Pass B's single-precision part for every reflection with setups[i].fit, on a device - the
// learned profiles side by side in shell_profiles, empty for the Gaussian. False where there is no
// device, and the CPU fits them instead.
virtual bool FitOnDevice(const std::vector<BraggFitSetup> &setups, const std::vector<float> &shell_profiles,
std::vector<BraggFitOut> &fits) { return false; }
template <class Sampler, class OwnerMap>
std::vector<Reflection> ProfilePasses(const Sampler &img, const OwnerMap &owner_map,
const std::vector<Reflection> &predicted, size_t npredicted,
PassA &a, int64_t image_number);
public:
BraggIntegrationEngineCPU(const DiffractionExperiment &experiment, const PixelMask &mask);
using BraggIntegrationEngine::Run; // keep the preprocessed-buffer overload visible
std::vector<Reflection> Run(const ImagePreprocessorBuffer &image,
const std::vector<Reflection> &predicted, size_t npredicted,
int64_t image_number) override;
// Only the neighbour count of these predicted reflections at this engine's stencil
// (BraggIntegrationCounts::predicted and bkg_starved_by_neighbour), reading no image: what a pass
// integrating at one radius measures of another. A ring pixel counts as readable unless the run's
// mask excludes it, so an overload on one frame is read as readable here.
void CountNeighbourCrowding(const std::vector<Reflection> &predicted, size_t npredicted);
// FPGA workflow: integrate straight off the assembled detector image, reading only the pixels
// inside each reflection disk (no whole-image conversion - the FPGA host cannot afford one at its
// frame rate). Masked pixels carry the type minimum and saturated the type maximum.
std::vector<Reflection> Run(const CompressedImage &image,
const std::vector<Reflection> &predicted, size_t npredicted,
int64_t image_number);
};