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Jungfraujoch/image_analysis/geom_refinement/BeamCenterBackgroundGPU.cu
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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

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// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "BeamCenterBackgroundGPU.h"
#include <cub/device/device_radix_sort.cuh>
#include "../indexing/CUDAMemHelpers.h"
namespace {
constexpr int THREADS = 256;
void check(cudaError_t err, const char *what) {
if (err != cudaSuccess)
throw JFJochException(JFJochExceptionCategory::GPUCUDAError,
std::string("Beam centre from background: ") + what + ": " + cudaGetErrorString(err));
}
// Every pixel's cell (BackgroundBand::CELLS where it is outside the band or unusable), its index,
// and its derivatives.
__global__ void bin_kernel(BackgroundBand band, int width, size_t npixels, float beam_x, float beam_y,
const char *__restrict__ usable, int32_t *__restrict__ key,
int32_t *__restrict__ index, float *__restrict__ jac_x,
float *__restrict__ jac_y) {
const size_t i = blockIdx.x * static_cast<size_t>(blockDim.x) + threadIdx.x;
if (i >= npixels)
return;
int cell = BackgroundBand::CELLS;
float jx = 0.0f, jy = 0.0f;
if (usable[i]) {
const int c = BackgroundBandCell(band, static_cast<int>(i % width), static_cast<int>(i / width),
beam_x, beam_y, jx, jy);
if (c >= 0)
cell = c;
}
key[i] = cell;
index[i] = static_cast<int32_t>(i);
jac_x[i] = jx;
jac_y[i] = jy;
}
// Where each cell's pixels start in the sorted keys; offset[CELLS] is the number of binned pixels.
__global__ void offset_kernel(const int32_t *__restrict__ sorted_key, size_t n, int32_t *__restrict__ offset) {
const int c = blockIdx.x * blockDim.x + threadIdx.x;
if (c > BackgroundBand::CELLS)
return;
size_t lo = 0, hi = n;
while (lo < hi) {
const size_t mid = (lo + hi) / 2;
if (sorted_key[mid] < c) lo = mid + 1;
else hi = mid;
}
offset[c] = static_cast<int32_t>(lo);
}
// One thread per cell, walking its pixels in pixel order: a partial sum per host row block, added to
// the cell's total when the block changes - the host's arithmetic, step for step. A cell whose pixels
// are clipped (clip_limit != nullptr) skips the ones above its limit, as the host's clip rounds do.
__global__ void sum_kernel(int width, const int32_t *__restrict__ offset, const int32_t *__restrict__ index,
const int32_t *__restrict__ row_block, const float *__restrict__ mean,
const float *__restrict__ jac_x, const float *__restrict__ jac_y,
const float *__restrict__ clip_limit,
double *__restrict__ sum, double *__restrict__ sum_sq,
double *__restrict__ sum_jx, double *__restrict__ sum_jy,
int32_t *__restrict__ count) {
const int c = blockIdx.x * blockDim.x + threadIdx.x;
if (c >= BackgroundBand::CELLS)
return;
const bool clipped = clip_limit != nullptr;
const float limit = clipped ? clip_limit[c] : 0.0f;
double s = 0, ss = 0, jx = 0, jy = 0;
double bs = 0, bss = 0, bjx = 0, bjy = 0;
int32_t n = 0;
int block = -1;
for (int32_t p = offset[c]; p < offset[c + 1]; p++) {
const int32_t i = index[p];
const float value = mean[i];
if (clipped && (limit < 0.0f || value > limit))
continue;
const int b = row_block[i / width];
if (b != block) {
s += bs; ss += bss; jx += bjx; jy += bjy;
bs = bss = bjx = bjy = 0;
block = b;
}
n++;
bs += value;
bss += static_cast<double>(value) * value;
if (!clipped) {
bjx += jac_x[i];
bjy += jac_y[i];
}
}
s += bs; ss += bss; jx += bjx; jy += bjy;
sum[c] = s;
sum_sq[c] = ss;
count[c] = n;
if (!clipped) {
sum_jx[c] = jx;
sum_jy[c] = jy;
}
}
} // namespace
struct BeamCenterBackgroundGPU::Impl {
int width, height;
size_t npixels;
CudaStream stream;
CudaDevicePtr<char> usable;
CudaDevicePtr<float> mean;
CudaDevicePtr<int32_t> row_block;
CudaDevicePtr<int32_t> key, sorted_key, index, sorted_index;
CudaDevicePtr<float> jac_x, jac_y;
CudaDevicePtr<int32_t> offset;
CudaDevicePtr<float> clip_limit;
CudaDevicePtr<double> sum, sum_sq, sum_jx, sum_jy;
CudaDevicePtr<int32_t> count;
CudaDevicePtr<uint8_t> sort_scratch;
size_t sort_scratch_bytes = 0;
// Waits for the stream, which is destroyed after the buffers freed before it (see CudaDevicePtr).
~Impl() { cudaStreamSynchronize(stream); }
Impl(int w, int h)
: width(w), height(h), npixels(static_cast<size_t>(w) * h),
usable(npixels), mean(npixels), row_block(h),
key(npixels), sorted_key(npixels), index(npixels), sorted_index(npixels),
jac_x(npixels), jac_y(npixels), offset(BackgroundBand::CELLS + 1),
clip_limit(BackgroundBand::CELLS),
sum(BackgroundBand::CELLS), sum_sq(BackgroundBand::CELLS),
sum_jx(BackgroundBand::CELLS), sum_jy(BackgroundBand::CELLS),
count(BackgroundBand::CELLS) {
// Keys run to CELLS inclusive, the bin of everything outside the band.
check(cub::DeviceRadixSort::SortPairs(nullptr, sort_scratch_bytes, key.get(), sorted_key.get(),
index.get(), sorted_index.get(), npixels, 0, end_bit(), stream),
"sort size");
sort_scratch = CudaDevicePtr<uint8_t>(sort_scratch_bytes);
}
static int end_bit() {
int bits = 0;
while ((1 << bits) <= BackgroundBand::CELLS) bits++;
return bits;
}
void Download(std::vector<double> &s, std::vector<double> &ss, std::vector<double> *jx,
std::vector<double> *jy, std::vector<int32_t> &n) {
const size_t cells = BackgroundBand::CELLS;
check(cudaMemcpyAsync(s.data(), sum.get(), cells * sizeof(double), cudaMemcpyDeviceToHost, stream), "copy");
check(cudaMemcpyAsync(ss.data(), sum_sq.get(), cells * sizeof(double), cudaMemcpyDeviceToHost, stream), "copy");
if (jx) check(cudaMemcpyAsync(jx->data(), sum_jx.get(), cells * sizeof(double), cudaMemcpyDeviceToHost, stream), "copy");
if (jy) check(cudaMemcpyAsync(jy->data(), sum_jy.get(), cells * sizeof(double), cudaMemcpyDeviceToHost, stream), "copy");
check(cudaMemcpyAsync(n.data(), count.get(), cells * sizeof(int32_t), cudaMemcpyDeviceToHost, stream), "copy");
check(cudaStreamSynchronize(stream), "sums");
}
};
BeamCenterBackgroundGPU::BeamCenterBackgroundGPU(int width, int height, const std::vector<int> &block_row,
const char *usable, const float *mean)
: impl(std::make_unique<Impl>(width, height)) {
std::vector<int32_t> row_block(height);
for (size_t b = 0; b + 1 < block_row.size(); b++)
for (int y = block_row[b]; y < block_row[b + 1]; y++)
row_block[y] = static_cast<int32_t>(b);
check(cudaMemcpyAsync(impl->row_block.get(), row_block.data(), height * sizeof(int32_t),
cudaMemcpyHostToDevice, impl->stream), "upload");
check(cudaMemcpyAsync(impl->usable.get(), usable, impl->npixels, cudaMemcpyHostToDevice, impl->stream), "upload");
check(cudaMemcpyAsync(impl->mean.get(), mean, impl->npixels * sizeof(float), cudaMemcpyHostToDevice,
impl->stream), "upload");
check(cudaStreamSynchronize(impl->stream), "upload");
}
BeamCenterBackgroundGPU::~BeamCenterBackgroundGPU() = default;
void BeamCenterBackgroundGPU::Bin(const BackgroundBand &band, float beam_x, float beam_y,
std::vector<double> &sum, std::vector<double> &sum_sq,
std::vector<double> &sum_jx, std::vector<double> &sum_jy,
std::vector<int32_t> &count) {
Impl &d = *impl;
const auto blocks = static_cast<unsigned>((d.npixels + THREADS - 1) / THREADS);
bin_kernel<<<blocks, THREADS, 0, d.stream>>>(band, d.width, d.npixels, beam_x, beam_y, d.usable,
d.key, d.index, d.jac_x, d.jac_y);
check(cudaGetLastError(), "bin");
// A radix sort is stable, so each cell's pixels come out in pixel order.
check(cub::DeviceRadixSort::SortPairs(d.sort_scratch.get(), d.sort_scratch_bytes, d.key.get(),
d.sorted_key.get(), d.index.get(), d.sorted_index.get(),
d.npixels, 0, Impl::end_bit(), d.stream), "sort");
constexpr int cell_blocks = (BackgroundBand::CELLS + 1 + THREADS - 1) / THREADS;
offset_kernel<<<cell_blocks, THREADS, 0, d.stream>>>(d.sorted_key, d.npixels, d.offset);
check(cudaGetLastError(), "offsets");
sum_kernel<<<cell_blocks, THREADS, 0, d.stream>>>(d.width, d.offset, d.sorted_index, d.row_block, d.mean,
d.jac_x, d.jac_y, nullptr, d.sum, d.sum_sq,
d.sum_jx, d.sum_jy, d.count);
check(cudaGetLastError(), "sums");
d.Download(sum, sum_sq, &sum_jx, &sum_jy, count);
}
void BeamCenterBackgroundGPU::Clip(const std::vector<float> &clip_limit,
std::vector<double> &sum, std::vector<double> &sum_sq,
std::vector<int32_t> &count) {
Impl &d = *impl;
check(cudaMemcpyAsync(d.clip_limit.get(), clip_limit.data(), BackgroundBand::CELLS * sizeof(float),
cudaMemcpyHostToDevice, d.stream), "upload");
constexpr int cell_blocks = (BackgroundBand::CELLS + THREADS - 1) / THREADS;
sum_kernel<<<cell_blocks, THREADS, 0, d.stream>>>(d.width, d.offset, d.sorted_index, d.row_block, d.mean,
d.jac_x, d.jac_y, d.clip_limit, d.sum, d.sum_sq,
d.sum_jx, d.sum_jy, d.count);
check(cudaGetLastError(), "clip");
d.Download(sum, sum_sq, nullptr, nullptr, count);
}