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Jungfraujoch/image_analysis/indexing/IndexerThreadPool.cpp
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v1.0.0-rc.160 (#70)
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell.
* rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged.
* rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set.
* rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme.
* rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free.
* rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry.
* Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md.
* Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-19 09:39:28 +02:00

283 lines
11 KiB
C++

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "IndexerThreadPool.h"
#include "../common/CUDAWrapper.h"
#include "../common/Logger.h"
#ifdef JFJOCH_USE_CUDA
#include "FFBIDXIndexer.h"
#include "FFTIndexerGPU.h"
#endif
#ifdef JFJOCH_USE_FFTW
#include "FFTIndexerCPU.h"
#endif
IndexerThread::IndexerThread(const IndexingSettings &settings, int threadid) {
std::unique_lock<std::mutex> lock(m);
state = TaskState::STARTING;
worker_thread = std::thread(&IndexerThread::Worker, this, std::cref(settings), threadid);
c_running.wait(lock, [this] { return state != TaskState::STARTING; });
if (state == TaskState::ERROR) {
worker_thread.join();
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Indexer thread initialization failed");
}
}
void IndexerThread::Worker(const IndexingSettings &settings, int threadid) {
try {
pin_gpu();
} catch (const std::exception &e) {
spdlog::error("Failed to pin to GPU {}", e.what());
} catch (...) {
// GPU pinning errors are not critical and should be ignored for the time being.
}
std::unique_ptr<Indexer> fft_indexer, ffbidx_indexer, fftw_indexer;
#ifdef JFJOCH_USE_CUDA
try {
if (get_gpu_count() > 0) {
if (settings.GetAlgorithm() == IndexingAlgorithmEnum::Auto
|| settings.GetAlgorithm() == IndexingAlgorithmEnum::FFT)
fft_indexer = std::make_unique<FFTIndexerGPU>(settings);
if (settings.GetAlgorithm() == IndexingAlgorithmEnum::Auto
|| settings.GetAlgorithm() == IndexingAlgorithmEnum::FFBIDX)
ffbidx_indexer = std::make_unique<FFBIDXIndexer>();
}
} catch (const std::exception &e) {
spdlog::error("Failed to initialize GPU indexer: {}", e.what());
{
std::unique_lock<std::mutex> lock(m);
state = TaskState::ERROR;
}
c_running.notify_all();
return;
} catch (...) {
spdlog::error("Failed to initialize GPU indexer");
{
std::unique_lock<std::mutex> lock(m);
state = TaskState::ERROR;
}
c_running.notify_all();
return;
}
#endif
#ifdef JFJOCH_USE_FFTW
try {
if ((settings.GetAlgorithm() == IndexingAlgorithmEnum::Auto && (get_gpu_count() == 0))
|| settings.GetAlgorithm() == IndexingAlgorithmEnum::FFTW)
fftw_indexer = std::make_unique<FFTIndexerCPU>(settings);
} catch (const std::exception &e) {
spdlog::error("Failed to initialize FFTW indexer: {}", e.what());
{
std::unique_lock<std::mutex> lock(m);
state = TaskState::ERROR;
}
c_running.notify_all();
return;
} catch (...) {
spdlog::error("Failed to initialize FFTW indexer");
{
std::unique_lock<std::mutex> lock(m);
state = TaskState::ERROR;
}
c_running.notify_all();
return;
}
#endif
{
std::unique_lock<std::mutex> lock(m);
state = TaskState::IDLE;
}
c_running.notify_all();
while (true) {
std::unique_ptr<TaskInput> input;
// Look for task + handle stop
{
std::unique_lock<std::mutex> lock(m);
c_start.wait(lock, [this] { return stop || state == TaskState::READY; });
if (stop && (state != TaskState::READY))
return;
state = TaskState::RUNNING;
input = std::move(task_input);
}
if (input) {
std::unique_ptr<IndexerResult> tmp_result;
try {
auto algorithm = input->experiment.GetIndexingAlgorithm();
Indexer *indexer = nullptr;
if (algorithm == IndexingAlgorithmEnum::FFT && fft_indexer) {
indexer = fft_indexer.get();
} else if (algorithm == IndexingAlgorithmEnum::FFBIDX && ffbidx_indexer) {
indexer = ffbidx_indexer.get();
} else if (algorithm == IndexingAlgorithmEnum::FFTW && fftw_indexer) {
indexer = fftw_indexer.get();
} else {
// Algorithm is already resolved here (never Auto/None - see
// IndexerThreadPool::Run). Reaching this means the resolved algorithm
// has no matching indexer in this worker (e.g. a GPU algorithm on a
// host without a GPU) - fail loudly instead of silently not indexing.
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Internal error: no indexer available for the resolved "
"indexing algorithm");
}
if (indexer) {
indexer->Setup(input->experiment);
tmp_result = std::make_unique<IndexerResult>(indexer->Run(input->recip));
}
} catch (std::exception &e) {
tmp_result = nullptr;
spdlog::error("Indexer thread {} failed: {}", threadid, e.what());
}
{
std::unique_lock<std::mutex> lock(m);
state = TaskState::COMPLETED;
result = std::move(tmp_result);
}
c_done.notify_all();
}
}
}
void IndexerThread::Finalize() {
{
std::unique_lock<std::mutex> lock(m);
stop = true;
}
c_start.notify_all();
if (worker_thread.joinable())
worker_thread.join();
}
std::unique_ptr<IndexerResult> IndexerThread::Run(const DiffractionExperiment &experiment,
const std::vector<Coord> &recip) {
std::unique_ptr<IndexerResult> tmp_result;
{
std::unique_lock<std::mutex> lock(m);
if (stop)
return nullptr;
if (state != TaskState::IDLE)
return nullptr;
task_input = std::make_unique<TaskInput>(std::cref(experiment), std::cref(recip));
state = TaskState::READY;
}
c_start.notify_one();
{
std::unique_lock<std::mutex> lock(m);
c_done.wait(lock, [this] { return state == TaskState::COMPLETED; });
tmp_result = std::move(result);
state = TaskState::IDLE;
}
return tmp_result;
}
IndexerThread::~IndexerThread() {
Finalize();
}
IndexerThreadPool::IndexerThreadPool(const IndexingSettings &settings)
: worker_busy(settings.GetIndexingThreads(), 0),
worker_free_count(settings.GetIndexingThreads()),
viable_cell_min_spots(settings.GetViableCellMinSpots()),
blocking(settings.GetBlockingBehavior()) {
for (size_t i = 0; i < settings.GetIndexingThreads(); ++i)
tasks.emplace_back(std::make_unique<IndexerThread>(std::cref(settings), i));
}
int IndexerThreadPool::GetFreeWorker() {
std::unique_lock<std::mutex> lock(m);
if (tasks.size() == 0)
return -1;
if (blocking)
c.wait(lock, [this] { return worker_free_count > 0; });
for (int i = 0; i < tasks.size(); i++) {
if (worker_busy[i] == 0) {
worker_busy[i] = 1;
worker_free_count--;
return i;
}
}
return -1;
}
IndexerResult IndexerThreadPool::Run(const DiffractionExperiment &experiment, const std::vector<Coord> &recip) {
const auto algorithm = experiment.GetIndexingAlgorithm();
if (algorithm == IndexingAlgorithmEnum::None)
return IndexerResult{.lattice = {}, .indexing_time_s = 0, .executed = false};
// GetIndexingAlgorithm() must already have resolved Auto to a concrete algorithm;
// the pool has no policy to resolve it, so Auto here is an upstream contract bug.
if (algorithm == IndexingAlgorithmEnum::Auto)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Internal error: indexing algorithm must be resolved (not Auto) "
"before reaching the indexer pool");
// The workers built their indexers from the raw requested algorithm, but the algorithm actually
// dispatched is the RESOLVED one (rotation, for instance, always resolves to the GPU FFT indexer
// when a GPU is present, ignoring the request). If the resolution lands on an algorithm this host
// did not build an indexer for, fail here with an explanation instead of the opaque "no indexer
// available for the resolved algorithm" from deep inside a worker.
const auto requested = experiment.GetIndexingSettings().GetAlgorithm();
const bool have_gpu = get_gpu_count() > 0;
#ifdef JFJOCH_USE_FFTW
constexpr bool fftw_built = true;
#else
constexpr bool fftw_built = false;
#endif
const bool servable =
(algorithm == IndexingAlgorithmEnum::FFT && have_gpu &&
(requested == IndexingAlgorithmEnum::Auto || requested == IndexingAlgorithmEnum::FFT)) ||
(algorithm == IndexingAlgorithmEnum::FFBIDX && have_gpu &&
(requested == IndexingAlgorithmEnum::Auto || requested == IndexingAlgorithmEnum::FFBIDX)) ||
(algorithm == IndexingAlgorithmEnum::FFTW && fftw_built &&
((requested == IndexingAlgorithmEnum::Auto && !have_gpu) || requested == IndexingAlgorithmEnum::FFTW));
if (!servable) {
std::string msg;
if (requested == IndexingAlgorithmEnum::FFTW && have_gpu)
msg = "FFTW is the CPU indexer and is not available on a node with a GPU. Rotation indexing "
"always uses the GPU FFT indexer here; select FFT or Auto, or run FFTW on a CPU-only node.";
else if (algorithm == IndexingAlgorithmEnum::FFT && !have_gpu)
msg = "FFT is the GPU indexer but no GPU is available. Select FFTW or Auto for CPU indexing.";
else if (algorithm == IndexingAlgorithmEnum::FFBIDX && !have_gpu)
msg = "FFBIDX is a GPU indexer but no GPU is available. Select FFTW or Auto for CPU indexing.";
else if (algorithm == IndexingAlgorithmEnum::FFTW)
msg = "FFTW (CPU) indexing was requested but this build has no FFTW indexer.";
else
msg = "the requested indexing algorithm resolved to one with no indexer available on this host.";
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot index: " + msg);
}
// Check if there is available worker
const int task = GetFreeWorker();
std::unique_ptr<IndexerResult> result;
if (task >= 0) {
try {
result = tasks[task]->Run(experiment, recip);
} catch (const std::exception &e) {
spdlog::error("Indexer thread failed: {}", e.what());
result = nullptr;
}
{
std::unique_lock<std::mutex> lock(m);
worker_busy[task] = 0;
worker_free_count++;
}
c.notify_one();
}
if (result)
return *result;
return IndexerResult{.lattice = {}, .indexing_time_s = 0};
}