Files
Jungfraujoch/common/AzimuthalIntegrationMapping.cpp
leonarski_fandFilip Leonarski 19b135186d
Build Packages / Create release (push) Successful in 7s
Build Packages / build:portable:macos-arm64:nocuda (push) Successful in 4m56s
Build Packages / build:rugnux:linux-aarch64:cuda (push) Successful in 9m10s
Build Packages / build:portable:linux-x86_64:nocuda (push) Successful in 13m51s
Build Packages / build:portable:linux-x86_64:cuda (push) Successful in 16m56s
Build Packages / build:jfjoch:rocky8:nocuda (push) Successful in 20m59s
Build Packages / build:portable:windows-x86_64:nocuda (push) Successful in 21m25s
Build Packages / build:jfjoch:rocky9:nocuda (push) Successful in 21m17s
Build Packages / build:jfjoch:ubuntu2204:nocuda (push) Successful in 14m14s
Build Packages / HDF5 consumer tests (DIALS, XDS) (push) Successful in 25m59s
Build Packages / build:portable:windows-x86_64:cuda (push) Successful in 25m48s
Build Packages / build:jfjoch:ubuntu2404:nocuda (push) Successful in 15m52s
Build Packages / build:jfjoch:rocky8:cuda-sls9 (push) Successful in 19m33s
Build Packages / Generate python client (push) Successful in 29s
Build Packages / Build documentation (push) Successful in 1m19s
Build Packages / build:jfjoch:ubuntu2204:cuda (push) Successful in 20m49s
Build Packages / build:jfjoch:rocky9:cuda-sls9 (push) Successful in 25m31s
Build Packages / build:jfjoch:rocky8:cuda (push) Successful in 25m24s
Build Packages / build:jfjoch:rocky9:cuda (push) Successful in 26m5s
Build Packages / build:jfjoch:ubuntu2404:cuda (push) Successful in 22m19s
Build Packages / Unit tests (push) Failing after 2h28m24s
Build Packages / Validation Battery (push) Successful in 40m33s
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

334 lines
14 KiB
C++

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "JFJochMath.h"
#include <algorithm>
#include <bit>
#include <cmath>
#include <thread>
#include <future>
#include "AzimuthalIntegrationMapping.h"
#include "JFJochException.h"
#include "DiffractionGeometry.h"
#include "RawToConvertedGeometry.h"
#include "TableChecksum.h"
#include "ParallelFor.h"
AzimuthalIntegrationMapping::AzimuthalIntegrationMapping(const DiffractionExperiment &experiment,
const PixelMask &mask,
size_t in_nthreads)
: AzimuthalIntegrationMapping(experiment, mask, nullptr, in_nthreads) {}
AzimuthalIntegrationMapping::AzimuthalIntegrationMapping(const DiffractionExperiment &experiment,
const PixelMask &mask,
AzimuthalIntegrationGeometryCache &cache,
size_t in_nthreads)
: AzimuthalIntegrationMapping(experiment, mask, &cache, in_nthreads) {}
AzimuthalIntegrationMapping::AzimuthalIntegrationMapping(const DiffractionExperiment &experiment,
const PixelMask& mask,
AzimuthalIntegrationGeometryCache *cache,
size_t in_nthreads)
: settings(experiment.GetAzimuthalIntegrationSettings()),
wavelength(experiment.GetWavelength_A()),
// The dimensions of the image this mapping is built for: converted when the geometry is
// transformed, raw when it is not. They have to match pixel_to_bin, which is sized per mode
// below - the adaptive spot finders walk the image with these and index pixel_to_bin with it.
width(experiment.GetXPixelsNum()),
height(experiment.GetYPixelsNum()) {
if (width <= 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Detector width must be above 0");
if (height <= 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Detector height must be above 0");
if (settings.GetBinCount() >= UINT16_MAX)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot handle more than 65534 az. int. bins");
polarization_factor = experiment.GetPolarizationFactor();
if (in_nthreads == 0)
nthreads = AvailableCpus();
else
nthreads = in_nthreads;
nthreads = std::clamp<size_t>(nthreads, 1, 64);
if (!experiment.IsGeometryTransformed())
SetupRawGeom(experiment, mask.GetMaskRaw());
else if (cache)
SetupConvGeomCached(experiment.GetDiffractionGeometry(), mask.GetMask(), *cache);
else
SetupConvGeom(experiment.GetDiffractionGeometry(), &mask.GetMask());
UpdateMaxBinNumber();
pixel_to_bin_checksum = TableChecksum(pixel_to_bin.data(), pixel_to_bin.size() * sizeof(uint16_t));
corrections_checksum = TableChecksum(corrections.data(), corrections.size() * sizeof(float));
}
void AzimuthalIntegrationMapping::SetupConvGeomRows(const DiffractionGeometry &geom, const std::vector<uint32_t> *mask,
size_t row0, size_t row_end) {
for (size_t row = row0; row < row_end && row < height; row++) {
for (size_t col = 0; col < width; col++)
SetupPixel(geom, mask, row * width + col, col, row);
}
}
void AzimuthalIntegrationMapping::SetupConvGeom(const DiffractionGeometry &geom, const std::vector<uint32_t> *mask) {
pixel_to_bin.resize(width * height, UINT16_MAX);
pixel_resolution.resize(width * height, 0);
corrections.resize(width * height, 0);
if (mask && mask->size() != width * height)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Mask size invalid");
if (nthreads <= 1) {
SetupConvGeomRows(geom, mask, 0, height);
} else {
auto local_nthreads = std::min(nthreads, height);
std::vector<std::future<void>> futures;
futures.reserve(local_nthreads);
for (size_t t = 0; t < local_nthreads; ++t)
futures.emplace_back(std::async(std::launch::async,
&AzimuthalIntegrationMapping::SetupConvGeomRows,
this, std::cref(geom), mask,
t * height / local_nthreads,
(t + 1) * height / local_nthreads));
for (auto &f: futures)
f.get();
}
}
void AzimuthalIntegrationMapping::SetupConvGeomCached(const DiffractionGeometry &geom,
const std::vector<uint32_t> &mask,
AzimuthalIntegrationGeometryCache &cache) {
if (mask.size() != width * height)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Mask size invalid");
// Everything SetupPixel reads, compared bit for bit.
std::vector<uint32_t> key;
for (const float f: {geom.GetBeamX_pxl(), geom.GetBeamY_pxl(), geom.GetDetectorDistance_mm(),
geom.GetPixelSize_mm(), geom.GetWavelength_A(),
settings.GetLowQ_recipA(), settings.GetHighQ_recipA(), settings.GetQSpacing_recipA(),
polarization_factor.value_or(0.0f)})
key.push_back(std::bit_cast<uint32_t>(f));
for (const float f: geom.GetDetectorMatrix().arr())
key.push_back(std::bit_cast<uint32_t>(f));
key.insert(key.end(), {static_cast<uint32_t>(settings.GetAzimuthalBinCount()),
static_cast<uint32_t>(settings.IsSolidAngleCorrection()),
static_cast<uint32_t>(settings.IsPolarizationCorrection()),
static_cast<uint32_t>(polarization_factor.has_value()),
static_cast<uint32_t>(width), static_cast<uint32_t>(height)});
std::lock_guard lock(cache.m);
auto &entries = cache.entries;
auto it = std::find_if(entries.begin(), entries.end(), [&](const auto &e) { return e.key == key; });
if (it == entries.end()) {
SetupConvGeom(geom, nullptr);
if (entries.size() == AzimuthalIntegrationGeometryCache::MAX_ENTRIES)
entries.erase(entries.begin());
entries.push_back({key, pixel_to_bin, pixel_resolution, corrections});
} else {
std::rotate(it, it + 1, entries.end());
pixel_to_bin = entries.back().pixel_to_bin;
pixel_resolution = entries.back().pixel_resolution;
corrections = entries.back().corrections;
}
// What SetupPixel leaves at a masked pixel.
ParallelChunks(static_cast<int>(mask.size()), nthreads, [&](int lo, int hi) {
for (int i = lo; i < hi; i++)
if (mask[i] != 0) {
pixel_to_bin[i] = UINT16_MAX;
pixel_resolution[i] = 0;
corrections[i] = 0;
}
});
}
void AzimuthalIntegrationMapping::SetupRawGeom(const DiffractionExperiment &experiment,
const std::vector<uint32_t> &mask) {
if (mask.size() != RAW_MODULE_SIZE * experiment.GetModulesNum())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Mask size invalid");
pixel_to_bin.resize(RAW_MODULE_SIZE * experiment.GetModulesNum(), UINT16_MAX);
pixel_resolution.resize(RAW_MODULE_SIZE * experiment.GetModulesNum(), 0);
corrections.resize(RAW_MODULE_SIZE * experiment.GetModulesNum(), 0);
auto geom = experiment.GetDiffractionGeometry();
if (nthreads <= 1) {
for (int m = 0; m < experiment.GetModulesNum(); m++) {
for (int pxl = 0; pxl < RAW_MODULE_SIZE; pxl++) {
auto [x,y] = RawToConvertedCoordinate(experiment, m, pxl);
SetupPixel(geom, &mask, m * RAW_MODULE_SIZE + pxl, x, y);
}
}
} else {
auto local_nthreads = std::min<size_t>(nthreads, experiment.GetModulesNum());
std::vector<std::future<void>> futures;
futures.reserve(local_nthreads);
for (size_t t = 0; t < local_nthreads; ++t) {
const size_t module_begin = t * experiment.GetModulesNum() / local_nthreads;
const size_t module_end = (t + 1) * experiment.GetModulesNum() / local_nthreads;
futures.emplace_back(std::async(std::launch::async, [&, module_begin, module_end] {
for (size_t m = module_begin; m < module_end; ++m) {
for (int pxl = 0; pxl < RAW_MODULE_SIZE; ++pxl) {
auto [x, y] = RawToConvertedCoordinate(experiment, m, pxl);
SetupPixel(geom, &mask, m * RAW_MODULE_SIZE + pxl, x, y);
}
}
}));
}
for (auto &f: futures)
f.get();
}
}
void AzimuthalIntegrationMapping::SetupPixel(const DiffractionGeometry &geom,
const std::vector<uint32_t> *mask,
uint32_t pxl, uint32_t col, uint32_t row) {
if (mask && (*mask)[pxl] != 0)
return;
auto x = static_cast<float>(col);
auto y = static_cast<float>(row);
float d = geom.PxlToRes(x, y);
float phi_rad = geom.Phi_rad(x, y);
pixel_resolution[pxl] = d;
float corr = 1.0;
if (settings.IsSolidAngleCorrection())
corr /= geom.CalcAzIntSolidAngleCorr(x, y);
if (settings.IsPolarizationCorrection() && polarization_factor)
corr /= geom.CalcAzIntPolarizationCorr(x, y, polarization_factor.value());
corrections[pxl] = corr;
if (d > 0) {
float q = 2.0f * static_cast<float>(PI) / d;
pixel_to_bin[pxl] = settings.GetBin(q, phi_rad * 180.0 / PI);
}
}
uint16_t AzimuthalIntegrationMapping::GetBinNumber() const {
return settings.GetBinCount();
}
const std::vector<uint16_t> &AzimuthalIntegrationMapping::GetPixelToBin() const {
return pixel_to_bin;
}
const std::vector<float> &AzimuthalIntegrationMapping::GetBinToQ() const {
return bin_to_q;
}
const std::vector<float> &AzimuthalIntegrationMapping::GetBinToD() const {
return bin_to_d;
}
const std::vector<float> &AzimuthalIntegrationMapping::GetBinToTwoTheta() const {
return bin_to_2theta;
}
const std::vector<float> &AzimuthalIntegrationMapping::GetBinToPhi() const {
return bin_to_phi;
}
uint16_t AzimuthalIntegrationMapping::QToBin(float q) const {
return settings.QToBin(q);
}
void AzimuthalIntegrationMapping::UpdateMaxBinNumber() {
bin_to_q.resize(settings.GetBinCount());
bin_to_d.resize(settings.GetBinCount());
bin_to_2theta.resize(settings.GetBinCount());
bin_to_phi.resize(settings.GetBinCount());
for (int j = 0; j < settings.GetAzimuthalBinCount(); j++) {
for (int i = 0; i < settings.GetQBinCount(); i++) {
bin_to_q[j * settings.GetQBinCount() + i] = static_cast<float>(settings.GetQSpacing_recipA() * (i + 0.5) + settings.GetLowQ_recipA());
bin_to_d[j * settings.GetQBinCount() + i] = 2.0f * static_cast<float>(PI) / bin_to_q[j * settings.GetQBinCount() + i];
bin_to_2theta[j * settings.GetQBinCount() + i] = 2.0f * asinf(bin_to_q[i] * wavelength / (4.0f * static_cast<float>(PI))) * 180.0f /
static_cast<float>(PI);
bin_to_phi[j * settings.GetQBinCount() + i] = static_cast<float>(j) * 360.0f / static_cast<float>(settings.GetAzimuthalBinCount());
}
}
}
const std::vector<float> &AzimuthalIntegrationMapping::Corrections() const {
return corrections;
}
const std::vector<float> &AzimuthalIntegrationMapping::Resolution() const {
return pixel_resolution;
}
uint64_t AzimuthalIntegrationMapping::GetPixelToBinChecksum() const {
return pixel_to_bin_checksum;
}
uint64_t AzimuthalIntegrationMapping::GetCorrectionsChecksum() const {
return corrections_checksum;
}
std::shared_ptr<const std::vector<uint32_t>>
AzimuthalIntegrationMapping::ResolutionMaskBits(std::optional<float> high_res,
std::optional<float> low_res) const {
const std::lock_guard lock(res_mask_mutex);
if (res_mask_bits && res_mask_high == high_res && res_mask_low == low_res)
return res_mask_bits;
// An unset limit masks nothing at that end. At the high-resolution end 0 does that on its own - no
// pixel has d < 0, and the detector's own edge is where the pixels stop anyway; at the
// low-resolution end every pixel lies above any finite stand-in, so it takes an infinite one.
const float high = high_res.value_or(0.0f);
const float low = low_res.value_or(INFINITY);
const size_t npixel = pixel_resolution.size();
auto bits = std::make_shared<std::vector<uint32_t>>(npixel / 32 + (npixel % 32 != 0 ? 1 : 0), 0);
for (size_t i = 0; i < npixel; i++)
if (pixel_resolution[i] > low || pixel_resolution[i] < high)
(*bits)[i / 32] |= 1u << (i % 32);
res_mask_high = high_res;
res_mask_low = low_res;
res_mask_bits = bits;
return bits;
}
const AzimuthalIntegrationSettings &AzimuthalIntegrationMapping::Settings() const {
return settings;
}
size_t AzimuthalIntegrationMapping::GetWidth() const {
return width;
}
size_t AzimuthalIntegrationMapping::GetHeight() const {
return height;
}
int32_t AzimuthalIntegrationMapping::GetAzimuthalBinCount() const {
return settings.GetAzimuthalBinCount();
}
int32_t AzimuthalIntegrationMapping::GetQBinCount() const {
return settings.GetQBinCount();
}
size_t AzimuthalIntegrationMapping::GetNThreads() const {
return nthreads;
}