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Jungfraujoch/process/JFJochProcess.cpp
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leonarski_f c86beeb393 rotation indexer: fix sub-range crash, explicit angle, settings + guards 
Running rotation indexing on a sub-range (e.g. images 60-120) segfaulted: the
first pass passed the *global* image number to RotationIndexer::ProcessImage,
which indexes v_ (sized to the run's image count) -> out-of-bounds write.

- ProcessImage now takes an explicit mid-exposure angle (optional; falls back to
  the goniometer at the image index), so the indexer no longer assumes its slot
  index equals the goniometer image index. IndexAndRefine supplies it via
  RotationAngle(), matching the angle used for prediction. Added a bounds guard in
  ProcessImage so a bad index can never corrupt memory.
- JFJochProcess feeds the rotation indexer the local ordinal (not the global
  index), and shifts the goniometer (start += start_image*incr, incr *= stride,
  per-image wedge preserved) so local index i maps to the angle of original image
  start+i*stride - fixing rotation angles for the whole sub-range pipeline
  (prediction, refinement, output), not just the indexer.
- Expose "Rotation images" (number used for the first pass) in the job dialog,
  enabled when rotation indexing is on. (Count > available is already clamped by
  select_equally_spaced_image_ordinals.)

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
2026-06-22 15:59:21 +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 "JFJochProcess.h"
#include <algorithm>
#include <atomic>
#include <chrono>
#include <cmath>
#include <functional>
#include <future>
#include <numeric>
#include <set>
#include <sstream>
#include "../reader/JFJochHDF5Reader.h"
#include "../common/Logger.h"
#include "../common/AzimuthalIntegrationMapping.h"
#include "../common/AzimuthalIntegrationProfile.h"
#include "../common/CUDAWrapper.h"
#include "../common/time_utc.h"
#include "../writer/FileWriter.h"
#include "../image_analysis/MXAnalysisWithoutFPGA.h"
#include "../image_analysis/IndexAndRefine.h"
#include "../image_analysis/indexing/IndexerThreadPool.h"
#include "../image_analysis/azint/AzIntEngineCPU.h"
#include "../image_analysis/image_preprocessing/ImagePreprocessorCPU.h"
#include "../image_analysis/image_preprocessing/ImagePreprocessorBuffer.h"
#include "../image_analysis/scale_merge/Merge.h"
#include "../image_analysis/scale_merge/SearchSpaceGroup.h"
#include "../image_analysis/WriteReflections.h"
namespace {
// Pick up to requested_images ordinals spread evenly across [0, images_to_process) for the
// first pass of two-pass rotation indexing.
std::vector<int> select_equally_spaced_image_ordinals(int images_to_process, int requested_images) {
std::vector<int> ret;
if (images_to_process <= 0 || requested_images <= 0)
return ret;
const int n = std::min(images_to_process, requested_images);
if (n == 1) {
ret.push_back(0);
return ret;
}
std::set<int> unique_ordinals;
for (int i = 0; i < n; i++)
unique_ordinals.insert(static_cast<int>(
std::llround(static_cast<double>(i) * static_cast<double>(images_to_process - 1) /
static_cast<double>(n - 1))));
ret.assign(unique_ordinals.begin(), unique_ordinals.end());
return ret;
}
}
JFJochProcess::JFJochProcess(JFJochHDF5Reader &reader, DiffractionExperiment experiment,
PixelMask pixel_mask, ProcessConfig config)
: reader_(reader), experiment_(std::move(experiment)),
pixel_mask_(std::move(pixel_mask)), config_(std::move(config)) {}
ProcessResult JFJochProcess::Run(JFJochProcessObserver *observer) {
Logger logger("JFJochProcess");
ProcessResult result;
const auto dataset = reader_.GetDataset();
if (!dataset)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"No experiment dataset found in the input file");
if (config_.stride <= 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Image stride must be positive");
const auto total_images_in_file = static_cast<int>(reader_.GetNumberOfImages());
int end_image = config_.end_image;
if (end_image < 0 || end_image > total_images_in_file)
end_image = total_images_in_file;
const int start_image = config_.start_image;
const int images_to_process = (end_image - start_image) / config_.stride;
if (images_to_process <= 0) {
logger.Warning("No images to process (start {}, end {}, stride {}, total {})",
start_image, end_image, config_.stride, total_images_in_file);
return result;
}
const bool full = (config_.mode == ProcessMode::FullAnalysis);
const bool write_files = !config_.output_prefix.empty();
// Output/runtime invariants. Algorithm settings (indexing, scaling, integration, polarization,
// space group, unit cell, ...) are configured on experiment_ by the caller.
experiment_.BitDepthImage(32).PixelSigned(true);
experiment_.Mode(DetectorMode::Standard);
experiment_.OverwriteExistingFiles(true);
experiment_.FilePrefix(config_.output_prefix.empty() ? "output" : config_.output_prefix);
experiment_.SetFileWriterFormat(FileWriterFormat::NXmxLegacy);
experiment_.ImagesPerTrigger(images_to_process);
experiment_.NumTriggers(1);
if (full)
experiment_.Compression(CompressionAlgorithm::BSHUF_LZ4);
// The pipeline indexes images 0..N-1 within this run; if we process a sub-range/strided
// selection, shift the goniometer so local index i maps to the angle of original image
// start+i*stride (keeping the per-image rotation wedge), otherwise rotation angles would be
// wrong for any start_image != 0.
if (const auto g = experiment_.GetGoniometer();
g.has_value() && (start_image != 0 || config_.stride != 1)) {
const float incr = g->GetIncrement_deg();
GoniometerAxis shifted(g->GetName(),
g->GetStart_deg() + incr * static_cast<float>(start_image),
incr * static_cast<float>(config_.stride),
g->GetAxis(), g->GetHelicalStep());
shifted.ScreeningWedge(g->GetScreeningWedge().value_or(incr));
experiment_.Goniometer(shifted);
}
AzimuthalIntegrationMapping mapping(experiment_, pixel_mask_);
JFJochReceiverPlots plots;
plots.Setup(experiment_, mapping);
// Output file (NXmxIntegrated master that links back to the original images).
StartMessage start_message;
experiment_.FillMessage(start_message);
start_message.arm_date = dataset->arm_date;
start_message.az_int_bin_to_q = mapping.GetBinToQ();
start_message.az_int_bin_to_two_theta = mapping.GetBinToTwoTheta();
start_message.az_int_q_bin_count = mapping.GetQBinCount();
start_message.az_int_phi_bin_count = mapping.GetAzimuthalBinCount();
if (mapping.GetAzimuthalBinCount() > 1)
start_message.az_int_bin_to_phi = mapping.GetBinToPhi();
start_message.pixel_mask["default"] = pixel_mask_.GetMask(experiment_);
if (full) {
start_message.rois = experiment_.ROI().ExportMetadata();
if (!experiment_.ROI().empty())
start_message.roi_map = experiment_.ExportROIMap();
start_message.max_spot_count = experiment_.GetMaxSpotCount();
}
start_message.master_suffix = "process";
start_message.file_format = FileWriterFormat::NXmxIntegrated;
start_message.write_master_file = true;
start_message.write_images = false;
start_message.hdf5_source_data = reader_.GetHDF5DataSource(start_image, images_to_process);
std::unique_ptr<FileWriter> writer;
if (write_files)
writer = std::make_unique<FileWriter>(start_message);
logger.Info("Processing {} images (range {}-{}, stride {}) using {} threads [{}]",
images_to_process, start_image, end_image, config_.stride, config_.nthreads,
full ? "full analysis" : "azimuthal integration");
if (observer)
observer->OnPhase(full ? "Full analysis" : "Azimuthal integration");
// Full-analysis shared engines.
std::unique_ptr<IndexerThreadPool> indexer_pool;
std::unique_ptr<IndexAndRefine> indexer;
if (full) {
indexer_pool = std::make_unique<IndexerThreadPool>(experiment_.GetIndexingSettings());
indexer = std::make_unique<IndexAndRefine>(experiment_, indexer_pool.get());
if (!config_.reference_data.empty())
indexer->ReferenceIntensities(config_.reference_data);
}
const auto start_time = std::chrono::steady_clock::now();
// First pass of two-pass rotation indexing (full analysis only).
if (full && config_.forced_rotation_lattice.has_value()) {
indexer->ForceRotationIndexerLattice(*config_.forced_rotation_lattice);
logger.Info("Rotation indexer lattice forced externally - skipping first pass");
} else if (full && config_.rotation_indexing && config_.two_pass_rotation) {
if (observer)
observer->OnPhase("Rotation indexing (first pass)");
const auto selected = select_equally_spaced_image_ordinals(images_to_process,
config_.rotation_indexing_image_count);
logger.Info("First-pass rotation indexing using {} images{}", selected.size(),
config_.reuse_rotation_spots ? " and stored spots" : "");
for (const int ordinal: selected) {
if (cancelled_) break;
const int image_idx = start_image + ordinal * config_.stride;
DataMessage msg{};
msg.number = ordinal; // index into the rotation indexer (0..images_to_process-1)
msg.original_number = image_idx;
try {
if (config_.reuse_rotation_spots) {
msg.spots = reader_.ReadSpots(image_idx);
} else {
auto img = reader_.GetRawImage(image_idx);
if (!img) continue;
MXAnalysisWithoutFPGA analysis(experiment_, mapping, pixel_mask_, *indexer);
AzimuthalIntegrationProfile profile(mapping);
auto first_pass = config_.spot_finding;
first_pass.indexing = false;
first_pass.quick_integration = false;
msg.image = img->image;
if (dataset->efficiency.size() > image_idx)
msg.image_collection_efficiency = dataset->efficiency[image_idx];
analysis.Analyze(msg, profile, first_pass);
}
indexer->AddImageToRotationIndexer(msg);
} catch (const std::exception &e) {
logger.Warning("First-pass rotation indexing failed for image {}: {}", image_idx, e.what());
}
}
if (!cancelled_ && !indexer->FinalizeRotationIndexing().has_value())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Two-pass rotation indexing failed");
if (!cancelled_)
logger.Info("Two-pass rotation indexing found lattice");
}
// Main per-image loop, spread over N worker threads pulling from a shared counter. HDF5 reads
// are serialized by the global hdf5_mutex; the analysis runs in parallel.
std::atomic<int> next_ordinal = 0;
std::atomic<int> finished_count = 0;
std::atomic<uint64_t> total_uncompressed_bytes = 0;
auto azint_worker = [&]() {
std::vector<uint8_t> decompression_buffer;
ImagePreprocessorCPU preprocessor(experiment_, pixel_mask_);
ImagePreprocessorBuffer buffer(experiment_.GetPixelsNum());
AzIntEngineCPU azint(mapping);
AzimuthalIntegrationProfile profile(mapping);
while (!cancelled_) {
const int ordinal = next_ordinal.fetch_add(1);
const int image_idx = start_image + ordinal * config_.stride;
if (image_idx >= end_image) break;
std::shared_ptr<JFJochReaderRawImage> img;
try {
img = reader_.GetRawImage(image_idx);
} catch (const std::exception &e) {
logger.Error("Failed to load image {}: {}", image_idx, e.what());
continue;
}
if (!img) continue;
DataMessage msg{};
msg.image = img->image;
msg.number = ordinal;
msg.original_number = image_idx;
if (dataset->efficiency.size() > image_idx)
msg.image_collection_efficiency = dataset->efficiency[image_idx];
total_uncompressed_bytes += msg.image.GetUncompressedSize();
const auto t0 = std::chrono::steady_clock::now();
try {
const uint8_t *image_ptr = msg.image.GetUncompressedPtr(decompression_buffer);
preprocessor.Analyze(buffer, image_ptr, msg.image.GetMode());
azint.Run(buffer, profile);
} catch (const std::exception &e) {
logger.Error("Error integrating image {}: {}", image_idx, e.what());
continue;
}
msg.azint_time_s = std::chrono::duration<float>(std::chrono::steady_clock::now() - t0).count();
msg.processing_time_s = msg.azint_time_s;
msg.az_int_profile = profile.GetResult();
msg.az_int_profile_count = profile.GetPixelCount();
msg.az_int_profile_std = profile.GetStd();
msg.bkg_estimate = profile.GetBkgEstimate(mapping.Settings());
msg.run_number = experiment_.GetRunNumber();
msg.run_name = experiment_.GetRunName();
plots.Add(msg, profile);
if (writer) writer->Write(msg);
if (observer) observer->OnImageProcessed(msg);
const int done = finished_count.fetch_add(1) + 1;
if (observer) observer->OnProgress(done, images_to_process);
}
};
auto full_worker = [&]() {
pin_gpu(); // round-robin per worker thread; must precede engine construction
MXAnalysisWithoutFPGA analysis(experiment_, mapping, pixel_mask_, *indexer);
AzimuthalIntegrationProfile profile(mapping);
while (!cancelled_) {
const int ordinal = next_ordinal.fetch_add(1);
const int image_idx = start_image + ordinal * config_.stride;
if (image_idx >= end_image) break;
std::shared_ptr<JFJochReaderRawImage> img;
try {
img = reader_.GetRawImage(image_idx);
} catch (const std::exception &e) {
logger.Error("Failed to load image {}: {}", image_idx, e.what());
continue;
}
if (!img) continue;
DataMessage msg{};
msg.image = img->image;
msg.number = ordinal;
msg.original_number = image_idx;
if (dataset->efficiency.size() > image_idx)
msg.image_collection_efficiency = dataset->efficiency[image_idx];
total_uncompressed_bytes += msg.image.GetUncompressedSize();
const auto t0 = std::chrono::steady_clock::now();
try {
analysis.Analyze(msg, profile, config_.spot_finding);
} catch (const std::exception &e) {
logger.Error("Error analyzing image {}: {}", image_idx, e.what());
continue;
}
msg.processing_time_s = std::chrono::duration<float>(std::chrono::steady_clock::now() - t0).count();
msg.run_number = experiment_.GetRunNumber();
msg.run_name = experiment_.GetRunName();
plots.Add(msg, profile);
if (writer) writer->Write(msg);
if (observer) observer->OnImageProcessed(msg);
const int done = finished_count.fetch_add(1) + 1;
if (observer) observer->OnProgress(done, images_to_process);
}
};
if (observer)
observer->OnPhase("Processing images");
std::function<void()> worker = full ? std::function<void()>(full_worker)
: std::function<void()>(azint_worker);
std::vector<std::future<void> > futures;
futures.reserve(config_.nthreads);
for (int i = 0; i < config_.nthreads; ++i)
futures.push_back(std::async(std::launch::async, worker));
for (auto &f: futures)
f.get();
const auto end_time = std::chrono::steady_clock::now();
result.cancelled = cancelled_;
result.images_processed = finished_count.load();
result.processing_time_s = std::chrono::duration<double>(end_time - start_time).count();
if (result.processing_time_s > 0.0) {
result.frame_rate_hz = static_cast<double>(result.images_processed) / result.processing_time_s;
result.throughput_MBs = static_cast<double>(total_uncompressed_bytes) / (result.processing_time_s * 1e6);
}
result.mean_processing_time = plots.GetMeanProcessingTime();
result.indexing_rate = plots.GetIndexingRate();
// End message (also written to the file).
EndMessage end_msg;
end_msg.max_image_number = result.images_processed;
end_msg.images_collected_count = result.images_processed;
end_msg.images_sent_to_write_count = result.images_processed;
end_msg.end_date = time_UTC(std::chrono::system_clock::now());
end_msg.run_number = experiment_.GetRunNumber();
end_msg.run_name = experiment_.GetRunName();
end_msg.bkg_estimate = plots.GetBkgEstimate();
end_msg.az_int_result["dataset"] = plots.GetAzIntProfile();
end_msg.indexing_rate = result.indexing_rate;
if (full && !cancelled_) {
if (const auto rot = indexer->FinalizeRotationIndexing(); rot.has_value()) {
end_msg.rotation_lattice = rot->lattice;
end_msg.rotation_lattice_type = LatticeMessage{
.centering = rot->search_result.centering,
.niggli_class = rot->search_result.niggli_class,
.crystal_system = rot->search_result.system
};
result.rotation_lattice_found = true;
}
result.consensus_cell = indexer->GetConsensusUnitCell();
end_msg.unit_cell = result.consensus_cell;
}
// Scaling and merging (full analysis only).
if (full && !cancelled_ && result.indexing_rate.has_value() && result.indexing_rate > 0
&& (config_.run_scaling || !config_.reference_data.empty())) {
if (observer)
observer->OnPhase("Scaling and merging");
const bool pixel_refine_path =
experiment_.GetIndexingSettings().GetGeomRefinementAlgorithm() == GeomRefinementAlgorithmEnum::PixelRefine;
// ScaleOnTheFly is only for the classical, no-reference path; with a reference (or
// PixelRefine) each image is already scaled, so we merge directly.
if (config_.reference_data.empty() && !pixel_refine_path) {
logger.Info("Running scaling ...");
ScalingResult scale_result(0);
for (int i = 0; i < config_.scaling_iter; i++) {
auto merge_result = MergeAll(experiment_, indexer->GetIntegrationOutcome(), false);
scale_result = indexer->ScaleAllImages(merge_result);
}
}
MergeOnTheFly merge_engine(experiment_);
if (result.consensus_cell.has_value())
merge_engine.ReferenceCell(*result.consensus_cell);
merge_engine.RefineErrorModel(indexer->GetIntegrationOutcome());
for (const auto &outcome: indexer->GetIntegrationOutcome())
merge_engine.AddImage(outcome);
auto merged_reflections = merge_engine.ExportReflections();
auto merged_statistics = merge_engine.MergeStats(merged_reflections, indexer->GetIntegrationOutcome(),
config_.reference_data);
logger.Info("Merge complete ({} unique reflections)", merged_reflections.size());
std::ostringstream stats_text;
if (!experiment_.GetGemmiSpaceGroup().has_value()) {
SearchSpaceGroupOptions sg_opts;
sg_opts.crystal_system.reset();
sg_opts.centering = '\0';
sg_opts.merge_friedel = experiment_.GetScalingSettings().GetMergeFriedel();
sg_opts.d_min_limit_A = experiment_.GetScalingSettings().GetHighResolutionLimit_A().value_or(0.0);
sg_opts.min_operator_cc = 0.80;
sg_opts.min_pairs_per_operator = 20;
sg_opts.min_total_compared = 100;
sg_opts.test_systematic_absences = true;
stats_text << SearchSpaceGroupResultToText(SearchSpaceGroup(merged_reflections, sg_opts)) << "\n\n";
}
stats_text << merged_statistics;
result.merge_statistics_text = stats_text.str();
if (result.consensus_cell && write_files)
WriteReflections(merged_reflections, *result.consensus_cell, experiment_, config_.output_prefix);
}
if (writer) {
writer->WriteHDF5(end_msg);
writer->Finalize();
result.written_master_path = config_.output_prefix + "_process.h5";
}
if (observer)
observer->OnPhase(cancelled_ ? "Cancelled" : "Done");
logger.Info("{} {} images in {:.2f} s ({:.2f} Hz)", cancelled_ ? "Cancelled after" : "Processed",
result.images_processed, result.processing_time_s, result.frame_rate_hz);
return result;
}
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