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Jungfraujoch/image_analysis/bragg_integration/BraggIntegrationEngineGPU.h
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v1.0.0.rc-162 (#72)
**Files written by Jungfraujoch now import correctly in DIALS, XDS and pyFAI.** A tilted detector, a grid scan, a still recorded at a goniometer position, and saturated or unreadable pixels were each described in a way that a third-party program acted on wrongly. If you process Jungfraujoch data outside Jungfraujoch, prefer this release to any earlier one.

* HDF5: the detector tilt (`rot1`/`rot2`/`rot3`) is exported correctly in the NXmx transformation chain; untilted geometries are unaffected.
* HDF5: a still recorded at a goniometer position is no longer read back as a single image, and a grid scan records a stationary spindle so a program that requires a rotation axis can open it.
* HDF5: the sample transformation chain is written in mounting order, with a Smargon head position told apart from the spindle, one entry per image, `module_offset` as a float unit vector, and `offset_units` on every offset.
* HDF5: saturated, underloaded and unreadable pixels are described so a downstream program masks them - `saturation_value`, `underload_value`, `error_value` and `bit_depth_readout` are written correctly, and a data file missing next to a VDS master reads as the error marker rather than as zero counts.
* HDF5: the rotation axis is read back under whatever name it carries, and `mirror_y` records whether the assembled image is mirrored in Y relative to the detector's raw readout.
* A grid scan and a goniometer axis can both be set; they are no longer alternatives.
* `images_per_file` is chosen from the acquisition when it is not given: a rotation sweep of at most 20000 images goes into a single data file, a grid scan splits on whole fast-axis rows, and stills and serial keep 1000.
* The writer refuses a stream whose start message declares a different pixel format than its images carry, and a DECTRIS detector sending signed images is no longer declared unsigned.
* The image stream can carry the sample transformation chain (`transformations`, in the END message); a producer that does not send it gets the same chain built by the writer.
* rugnux: fixing the space group with `-S` no longer prevents the lattice from being found - a lattice indexed in a different setting is reindexed into that group's own setting, and a run whose crystal does not have that group's lattice stops and names the cell it indexed as, rather than reporting statistics that cannot describe it.
* rugnux: the per-image resolution estimate now predicts the resolution the merged data reach rather than the highest-resolution spot found, and is reported as `SPOT_RESOLUTION_ESTIMATE`.
* rugnux: two runs of the same command on the same images produce the same merged intensities; the azimuthal profile written alongside them is not yet reproducible in the same way.
* rugnux: the offline lattice refinement is bounded by iterations rather than by a wall clock, so a loaded machine can no longer refine to a different lattice; a live acquisition keeps its real-time bound.
* rugnux: the detector-frame modulation correction is fitted on a grid spanning the detector, so whether it is applied no longer depends on how far integration reached.
* rugnux: the geometry pre-pass no longer writes `<prefix>_01.mtz`, `_01.cif`, `_01.hkl` and `_01_image.dat`; the refined second pass writes those files under `<prefix>`, and that is the result to use.
* rugnux: `_process.h5` describes the pixel format of the images it links to, and is written on a thread of its own.
* rugnux: the detector geometry is also logged in XDS's convention (`ORGX`/`ORGY`, detector axis vectors, rotation axis), so it can be compared with an XDS refinement.
* rugnux: an image integrated in pyFAI through the `.poni` file written by `--mode calibration` comes out with the correct azimuth, and the file declares pyFAI's `orientation`, which needs pyFAI 2024.01 or newer. Radial integration is unchanged.
* rugnux: a rotation run is substantially faster throughout - beam-stop detection, first-pass indexing, geometry refinement, integration, scaling and merging - and observations outside the scaling resolution range are dropped as they are ingested. The refined geometry, the space group chosen and the merged statistics are unchanged.
* Faster spot finding and indexing, on the broker as well as in rugnux; the spots found and the lattices indexed are unchanged.
* A run reserves substantially less GPU memory: nothing is allocated for buffers that are never read, and a worker builds only the engines it uses.
* rugnux: with `-N` left at its default the per-image loop of `--mode mx` uses at most 16 workers per GPU, rather than one per hardware thread; an explicit `-N` is obeyed as given.
* CUDA 12 builds now contain device code for Volta, so the RHEL 8 packages and the portable Linux `.tgz` run on a V100; the CUDA 13 artefacts (RHEL 9, Ubuntu, Windows) remain Turing and newer.
* The build resolves a single Eigen for the whole project, and refuses to configure if Ceres picks up a different one; a build that mixed two Eigen versions was undefined behaviour and crashed at -O2.
* Documentation: a security page, and the supported GPU generations and minimum NVIDIA driver version of every released artefact.

**Breaking change to OpenAPI** - regenerate the client (`jfjoch-client` 1.0.0-rc.162, `frontend/src/client`):
* `dataset_settings.images_per_file` is no longer `default: 1000` and no longer accepts `0`; it is optional, and its minimum is 1. A client sending `0` (previously "one file for the whole run") is now rejected - omit the field instead, which for a rotation sweep gives the same single file.
* `file_writer_format` now defaults to `NXmxVDS`, matching the server's own default and the layout recommended for DIALS, XDS and CrystFEL. A generated client that fills in schema defaults and does not set the format explicitly will write VDS masters where it previously wrote legacy ones; set `NXmxLegacy` explicitly to keep them.

---------

Co-authored-by: jungfrau <jungfrau@mx-aare-test.psi.ch>
Reviewed-on: #72
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-08-25 08:21:39 +02:00

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// 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"
// 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<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;
CudaDevicePtr<uint8_t> d_ok, d_strong, d_has_obs;
// --- 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
// --- 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<float> h_I, h_sigma, h_bkg, h_var_bkg, h_obs_x, h_obs_y;
CudaHostPtr<uint8_t> h_ok, h_has_obs;
void EnsureCapacity(size_t n);
public:
BraggIntegrationEngineGPU(const DiffractionExperiment &experiment, std::shared_ptr<CudaStream> stream);
std::vector<Reflection> Run(const ImagePreprocessorBuffer &image,
const std::vector<Reflection> &predicted, size_t npredicted,
int64_t image_number) override;
};