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1.0.0-rc.174 (#84)
* Rugnux: Performance improvements on GPU and CPU (more of the pre-scan and of scaling on the GPU, faster CPU spot finding and crystal refinement), with unchanged results.
* Rugnux: More robust processing - patches of persistently hot pixels are masked, an inconsistent merge triggers a retry at the measured beam centre, and builds targeting different CPU levels give the same results.
* Rugnux: Improved scaling and merging - reflections with an overloaded pixel are dropped, as in XDS, sparse rotation sweeps are scaled more reliably, and French-Wilson amplitudes use an anisotropic Wilson prior.
* Rugnux: Improved space-group determination - glide planes in groups without a centre of symmetry, screw axes from short or weak axial rows kept when a higher group is adopted, and more reliable decisions on twinned and pseudo-symmetric crystals.
* Rugnux: Improved small-molecule processing - spots that grow wider than the integration disk and split spots are integrated over their measured footprint, sparse lattices are integrated on every frame, and the `.hkl` file holds unmerged scaled reflections (SHELX HKLF 4).
* Rugnux: Reads Rigaku d*TREK SMV images (Saturn CCD), including detector 2theta and encoded pixel overflows; home-source (rotating-anode) datasets were added to the validation battery.
* jfjoch_viewer: Fixed processing failing at the end with "Wrong JPEG library version" on Linux; the merge window shows the space group with proper subscripts and a checklist of crystal pathologies.

Reviewed-on: #84
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-10-06 14:03:18 +02:00

98 lines
5.6 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <cstdint>
#include <memory>
#include <vector>
#include "BraggIntegrationEngine.h"
#include "../indexing/CUDAMemHelpers.h"
#include "../../common/PixelMask.h"
// CUDA engine: reproduces BraggIntegrationEngineCPU up to floating-point precision. Each stage is a
// kernel with one CUDA block per reflection cooperating over the small window via shared-memory
// reductions (the natural mapping for thousands of independent, tiny per-spot integrations).
//
// Pipeline (profile modes): reset -> mark_mask -> boxsum -> learn_profile -> build_profiles -> fit
// (the resolution shell is computed inline, so there is no separate shell pass). BoxSum mode stops
// after boxsum (that pass is the BraggIntegrate2D box integrator and the seed of the profile fit).
// The preprocessed image already lives on the device (ImagePreprocessorBufferGPU::getGPUBuffer());
// only the per-frame predicted centres are uploaded.
class BraggIntegrationEngineGPU : public BraggIntegrationEngine {
std::shared_ptr<CudaStream> stream;
int threads;
size_t fit_shared_bytes;
int rad_w = 0; // radial-background window of boxsum, in bins of one pixel
size_t boxsum_shared_bytes = 0;
size_t capacity = 0; // per-reflection device/host arrays hold at least this many reflections
// Whether d_mask / d_owner may still carry the marks of an earlier image. Run() clears what it
// marked before it returns when that is cheaper than clearing the frame, and this is then false in
// the steady state; it is true before the first call, after one that threw part-way through, and
// whenever the marks covered enough of the frame that clearing all of it was the cheaper choice.
bool dirty = true;
size_t mask_box_px = 0; // pixels one reflection's mark_mask box covers, at the widest aperture
// --- per-reflection device arrays (grown by EnsureCapacity) ---
CudaDevicePtr<float> d_px_x, d_px_y, d_d;
CudaDevicePtr<uint8_t> d_mark; // the reflection marks its signal region in d_mask
CudaDevicePtr<int> d_cx, d_cy;
CudaDevicePtr<float> d_I, d_sigma, d_bkg, d_bkg_var, d_var_bkg, d_obs_x, d_obs_y;
CudaDevicePtr<float> d_isum; // box-sum raw sum, for the radial correction
CudaDevicePtr<int> d_ninner, d_rbin, d_kbin;
// The run's pixel mask, one byte per pixel (PixelMask::GetBinaryMask), shared with the
// preprocessor's copy. See BraggIntegrationEngineCPU::static_mask.
std::shared_ptr<CudaDevicePtr<uint8_t>> d_static_mask;
CudaDevicePtr<uint8_t> d_ok, d_strong, d_has_obs, d_overloaded;
// --- radial background curvature correction (see BraggIntegrationEngine) ---
int n_rad = 0; // radial bins, 0 when the correction is off
CudaDevicePtr<unsigned long long> d_rad_sum; // integer pixel sums, see boxsum
CudaDevicePtr<float> d_k_diff;
CudaDevicePtr<int> d_rad_cnt;
// --- fixed-size device arrays ---
// The learning/fit math is single precision: FP64 is heavily throttled on consumer GPUs and the
// extraction is Poisson-noise limited, so float reproduces the double CPU path to ~1e-4.
CudaDevicePtr<uint8_t> d_mask; // per-pixel inner-stencil reflection mask
// Per-pixel (distance, reflection) key naming the nearest predicted centre; allocated only when
// an overlap treatment is on, so the default path costs no extra device memory.
CudaDevicePtr<uint32_t> d_owner;
// Fixed-point (see PROFILE_FIXED): a float atomicAdd here made the profile depend on the order
// the blocks arrived in, and with it every intensity fitted through it.
CudaDevicePtr<unsigned long long> d_shell_grid, d_global_grid; // learned profile accumulators (N_SHELL*GG, GG)
CudaDevicePtr<float> d_shell_P, d_global_P; // normalised profiles (empirical mode)
CudaDevicePtr<unsigned long long> d_mom; // learned 2nd moments, 3 per shell + global
CudaDevicePtr<float> d_sigma2_r, d_sigma2_t; // radial/tangential widths, N_SHELL + global
CudaDevicePtr<int> d_shell_n, d_global_n;
CudaDevicePtr<unsigned long long> d_invd2; // [min,max] inv-d^2 as monotonic bit patterns
// BraggIntegrationCounts, accumulated on the device so an image costs no transfer; brought back
// only when Counts() is asked for.
CudaDevicePtr<unsigned long long> d_counts;
// --- host staging (copied back once per frame) ---
// Pinned, like every other engine's staging: a copy out of pageable memory does not return until the
// driver has staged it through a bounce buffer, so eight of them in a row are eight serialised
// round-trips rather than eight queued transfers.
CudaHostPtr<float> h_px_x, h_px_y, h_d;
CudaHostPtr<uint8_t> h_mark;
CudaHostPtr<float> h_I, h_sigma, h_bkg, h_var_bkg, h_obs_x, h_obs_y;
CudaHostPtr<uint8_t> h_ok, h_has_obs, h_overloaded;
void EnsureCapacity(size_t n);
public:
BraggIntegrationEngineGPU(const DiffractionExperiment &experiment, std::shared_ptr<CudaStream> stream,
const PixelMask &mask);
std::vector<Reflection> Run(const ImagePreprocessorBuffer &image,
const std::vector<Reflection> &predicted, size_t npredicted,
int64_t image_number) override;
// Brings the two device counters back before answering. Synchronises the stream, so ask once a
// pass rather than once an image.
[[nodiscard]] BraggIntegrationCounts Counts() const override;
};