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Jungfraujoch/reader/JFJochHDF5Reader.cpp
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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

239 lines
9.1 KiB
C++

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "JFJochHDF5Reader.h"
#include "../common/JFJochException.h"
void JFJochHDF5Reader::ReadFile(const std::string &filename) {
std::unique_lock ul(hdf5_mutex);
image_source_.Clear();
snapshots_.clear();
active_metadata_.reset();
active_snapshot_.clear();
number_of_images = 0;
try {
auto metadata = std::make_shared<HDF5MetadataSource>();
auto open_result = metadata->Open(filename, default_experiment);
image_source_.Configure(std::move(open_result.image_layout));
// Original file: per-image metadata is co-located with the pixels.
metadata->UseImageSourceForMetadata(&image_source_);
number_of_images = open_result.number_of_images;
snapshots_["Original"] = metadata;
active_metadata_ = metadata;
active_snapshot_ = "Original";
SetStartMessage(metadata->Dataset());
} catch (const std::exception &e) {
image_source_.Clear();
snapshots_.clear();
active_metadata_.reset();
active_snapshot_.clear();
number_of_images = 0;
SetStartMessage({});
throw;
}
}
uint64_t JFJochHDF5Reader::GetNumberOfImages() const {
std::unique_lock ul(hdf5_mutex);
return number_of_images;
}
void JFJochHDF5Reader::Close() {
std::unique_lock ul(hdf5_mutex);
image_source_.Clear();
snapshots_.clear();
active_metadata_.reset();
active_snapshot_.clear();
number_of_images = 0;
SetStartMessage({});
}
HDF5ImageLocator::Location JFJochHDF5Reader::GetImageLocation(int64_t image_number) const {
if (image_number >= static_cast<int64_t>(number_of_images) || image_number < 0)
throw JFJochException(JFJochExceptionCategory::HDF5, "Image out of bounds");
return image_source_.Resolve(image_number);
}
std::shared_ptr<JFJochReaderRawImage> JFJochHDF5Reader::GetRawImage(int64_t image_number) {
auto ret = std::make_shared<JFJochReaderRawImage>();
// Every worker thread of an offline run comes through here, and HDF5 lets only one of them in at
// a time. So ask HDF5 only where the image is - a chunk-index lookup - and read the bytes after
// dropping the lock, which is the part that takes any time and the part that parallelises.
std::optional<HDF5ImageSource::DirectChunk> chunk;
{
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot load image if file not loaded");
auto loc = GetImageLocation(image_number);
chunk = image_source_.PrepareDirectRead(loc);
if (!chunk) {
ret->image = image_source_.ReadImageAt(ret->image_buffer, loc);
return ret;
}
}
ret->image = HDF5ImageSource::ReadDirect(ret->image_buffer, *chunk);
return ret;
}
bool JFJochHDF5Reader::LoadImage_i(std::shared_ptr<JFJochReaderDataset> &dataset,
DataMessage &message,
std::vector<uint8_t> &buffer,
int64_t image_number,
bool update_dataset) {
std::unique_lock ul(hdf5_mutex);
(void) update_dataset;
if (!dataset)
return false;
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot load image if file not loaded");
// Pixels from the shared image source, per-image metadata from the active snapshot.
auto loc = GetImageLocation(image_number);
message.image = image_source_.ReadImageAt(buffer, loc);
message.number = image_number;
active_metadata_->FillPerImage(message, image_number, dataset);
return true;
}
std::vector<HDF5DataSourceMessage> JFJochHDF5Reader::GetHDF5DataSource(uint64_t first_image,
std::optional<uint64_t> image_count,
uint64_t stride) const {
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot generate HDF5 source mapping if file not loaded");
return image_source_.GetSourceMapping(first_image, image_count, number_of_images, stride);
}
StoredPixelFormat JFJochHDF5Reader::GetStoredPixelFormat() const {
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot read stored pixel format if file not loaded");
return image_source_.GetStoredPixelFormat();
}
std::vector<IntegrationOutcome> JFJochHDF5Reader::ReadReflections(size_t start_image,
std::optional<size_t> end_image) const {
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot read reflections if file not loaded");
return active_metadata_->ReadReflections(start_image, end_image);
}
std::vector<SpotToSave> JFJochHDF5Reader::ReadSpots(int64_t image) const {
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Cannot read spots if file not loaded");
return active_metadata_->ReadSpots(image);
}
bool JFJochHDF5Reader::HasStoredSpots() const {
std::unique_lock ul(hdf5_mutex);
return active_metadata_ && active_metadata_->HasSpots();
}
CompressedImage JFJochHDF5Reader::ReadCalibration(std::vector<uint8_t> &tmp, const std::string &name) const {
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Master file not loaded");
return active_metadata_->ReadCalibration(tmp, name);
}
void JFJochHDF5Reader::RegisterSnapshot(const std::string &name, const std::string &master_path) {
std::unique_lock ul(hdf5_mutex);
if (!active_metadata_)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Open a dataset before registering a snapshot");
auto metadata = std::make_shared<HDF5MetadataSource>();
auto open_result = metadata->Open(master_path, default_experiment);
// A snapshot may cover a subset of the images (a sub-range or filtered reprocessing); its
// /entry/detector/number map (read in Open) ties each snapshot image back to an original one.
// It just must not claim more images than the dataset has.
if (open_result.number_of_images > number_of_images)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Snapshot has more images than the open dataset");
// Snapshot pixels come from the existing image source; its own (integrated) master holds the
// per-image metadata at the global index.
metadata->UseImageSourceForMetadata(nullptr);
snapshots_[name] = metadata;
}
void JFJochHDF5Reader::RemoveSnapshot(const std::string &name) {
std::unique_lock ul(hdf5_mutex);
if (name == "Original")
return; // the original file metadata is always kept
snapshots_.erase(name);
if (active_snapshot_ == name) {
active_metadata_ = snapshots_.at("Original");
active_snapshot_ = "Original";
SetStartMessage(active_metadata_->Dataset());
}
}
void JFJochHDF5Reader::SetActiveSnapshot(const std::string &name) {
std::unique_lock ul(hdf5_mutex);
auto it = snapshots_.find(name);
if (it == snapshots_.end())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Unknown snapshot: " + name);
active_metadata_ = it->second;
active_snapshot_ = name;
SetStartMessage(active_metadata_->Dataset());
}
std::vector<std::string> JFJochHDF5Reader::SnapshotNames() const {
std::unique_lock ul(hdf5_mutex);
std::vector<std::string> names;
names.reserve(snapshots_.size());
for (const auto &[name, _]: snapshots_)
names.push_back(name);
return names;
}
std::string JFJochHDF5Reader::ActiveSnapshot() const {
std::unique_lock ul(hdf5_mutex);
return active_snapshot_;
}
std::vector<std::pair<std::string, std::shared_ptr<const JFJochReaderDataset>>>
JFJochHDF5Reader::AllSnapshotDatasets() const {
std::unique_lock ul(hdf5_mutex);
std::vector<std::pair<std::string, std::shared_ptr<const JFJochReaderDataset>>> out;
out.reserve(snapshots_.size());
// "Original" first, then the rest, so overlay colours stay stable across updates.
if (auto it = snapshots_.find("Original"); it != snapshots_.end())
out.emplace_back(it->first, it->second->Dataset());
for (const auto &[name, source]: snapshots_)
if (name != "Original")
out.emplace_back(name, source->Dataset());
return out;
}