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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

228 lines
8.4 KiB
C++

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include <filesystem>
#include <iostream>
#include "HDF5DataFile.h"
#include "../compression/JFJochCompressor.h"
#include "HDF5DataFilePluginAzInt.h"
#include "HDF5DataFilePluginMX.h"
#include "HDF5DataFilePluginXFEL.h"
#include "HDF5DataFilePluginDetector.h"
#include "HDF5DataFilePluginROI.h"
#include "HDF5DataFilePluginPerformance.h"
#include "HDF5DataFilePluginImageStats.h"
#include "HDF5DataFilePluginReflection.h"
#include "../include/spdlog/fmt/fmt.h"
#include "HDF5NXmx.h"
#include "../common/time_utc.h"
HDF5DataFile::HDF5DataFile(const StartMessage &msg, uint64_t file_number, const std::string &filename) :
filename(filename),
file_number(file_number),
write_images(msg.write_images.value_or(true)),
declared_bit_depth(msg.bit_depth_image),
declared_pixel_signed(msg.pixel_signed) {
if (msg.overwrite.has_value())
overwrite = msg.overwrite.value();
xpixel = 0;
ypixel = 0;
max_image_number = 0;
nimages = 0;
if (msg.file_format == FileWriterFormat::NXmxIntegrated) {
image_low = 0;
images_per_file = msg.number_of_images;
} else {
image_low = file_number * msg.images_per_file;
images_per_file = msg.images_per_file;
}
timestamp.reserve(images_per_file);
exptime.reserve(images_per_file);
number.reserve(images_per_file);
uint64_t tmp_suffix;
try {
if (!msg.arm_date.empty())
tmp_suffix = parse_UTC_to_ms(msg.arm_date);
} catch (...) {
tmp_suffix = std::chrono::system_clock::now().time_since_epoch().count();
}
tmp_filename = fmt::format("{}.{:08x}.tmp", filename, tmp_suffix);
plugins.emplace_back(std::make_unique<HDF5DataFilePluginROI>());
plugins.emplace_back(std::make_unique<HDF5DataFilePluginDetector>(msg));
plugins.emplace_back(std::make_unique<HDF5DataFilePluginAzInt>(msg));
plugins.emplace_back(std::make_unique<HDF5DataFilePluginXFEL>());
plugins.emplace_back(std::make_unique<HDF5DataFilePluginMX>(msg));
plugins.emplace_back(std::make_unique<HDF5DataFilePluginImageStats>());
plugins.emplace_back(std::make_unique<HDF5DataFilePluginReflection>());
plugins.emplace_back(std::make_unique<HDF5DataFilePluginPerformance>());
}
std::optional<HDF5DataFileStatistics> HDF5DataFile::Close() {
if (!data_file)
return {};
HDF5Group group_exp(*data_file, "/entry/detector");
group_exp.NXClass("NXcollection");
group_exp.SaveVector("timestamp", timestamp);
group_exp.SaveVector("exptime", exptime);
group_exp.SaveVector("number", number);
for (auto &p: plugins)
p->WriteFinal(*data_file);
if (data_set) {
data_set->SetExtent({max_image_number + 1, ypixel, xpixel});
data_set
->Attr("image_nr_low", (int32_t) (image_low + 1))
.Attr("image_nr_high", (int32_t) (image_low + 1 + max_image_number));
data_set->Close();
data_set.reset();
}
if (manage_file ) {
data_file->Close();
data_file.reset();
if (std::filesystem::exists(filename) && !overwrite)
throw JFJochException(JFJochExceptionCategory::FileWriteError, "File already exists");
std::error_code ec;
std::filesystem::rename(tmp_filename, filename, ec);
if (ec)
throw JFJochException(JFJochExceptionCategory::FileWriteError,
"Cannot rename temporary HDF5 file " + tmp_filename +
" to " + filename + ": " + ec.message());
} else {
data_file.reset();
}
closed = true;
HDF5DataFileStatistics ret;
ret.max_image_number = max_image_number;
ret.total_images = nimages;
ret.filename = filename;
ret.file_number = file_number + 1;
return ret;
}
HDF5DataFile::~HDF5DataFile() {
if (data_file) {
try {
data_set.reset();
data_file.reset();
if (manage_file) {
std::error_code ec;
std::filesystem::remove(tmp_filename, ec);
}
} catch (const std::exception &e) {
std::cerr << "HDF5DataFile::~HDF5DataFile: " << e.what() << std::endl;
} catch (...) {
std::cerr << "HDF5DataFile::~HDF5DataFile: Unknown error " << std::endl;
}
}
}
void HDF5DataFile::CreateFile(const DataMessage& msg, std::shared_ptr<HDF5File> in_data_file) {
data_file = in_data_file;
HDF5Group(*data_file, "/entry").NXClass("NXentry");
if (write_images) {
HDF5Dcpl dcpl;
// The only point where the two independent statements of the pixel format meet: the images
// carry their own type (a CBOR tag per image, which is what the data files are written with)
// while the master is typed from the START message. Nothing else compares them, so a stream
// whose header contradicts its images produced data files of one type under a master
// declaring another - and with NXmxVDS, HDF5 then converts silently on every read.
if (msg.image.GetByteDepth() * 8 != declared_bit_depth
|| msg.image.IsSigned() != declared_pixel_signed)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Image is " + std::to_string(msg.image.GetByteDepth() * 8)
+ "-bit " + (msg.image.IsSigned() ? "signed" : "unsigned")
+ ", but the start message declares "
+ std::to_string(declared_bit_depth) + "-bit "
+ (declared_pixel_signed ? "signed" : "unsigned")
+ " - the master file would not describe the data it links to");
HDF5DataType data_type(msg.image.GetMode());
xpixel = msg.image.GetWidth();
ypixel = msg.image.GetHeight();
dcpl.SetCompression(msg.image.GetCompressionAlgorithm(),
JFJochBitShuffleCompressor::BlockSize(msg.image.GetCompressionAlgorithm(),
msg.image.GetByteDepth()));
dcpl.SetChunking( {1, ypixel, xpixel});
H5Pset_fill_time(dcpl.GetID(), H5D_FILL_TIME_NEVER);
H5Pset_alloc_time(dcpl.GetID(), H5D_ALLOC_TIME_INCR);
switch (msg.image.GetMode()) {
case CompressedImageMode::Int8:
dcpl.SetFillValue8(INT8_MIN);
break;
case CompressedImageMode::Int16:
dcpl.SetFillValue16(INT16_MIN);
break;
case CompressedImageMode::Int32:
dcpl.SetFillValue32(INT32_MIN);
break;
default:
break;
}
HDF5Group(*data_file, "/entry/data").NXClass("NXdata");
HDF5DataSpace data_space({1, ypixel, xpixel}, {H5S_UNLIMITED, ypixel, xpixel});
data_set = std::make_unique<HDF5DataSet>(*data_file, "/entry/data/data", data_type, data_space, dcpl);
data_set->SetExtent({images_per_file, ypixel, xpixel});
}
for (auto &p: plugins)
p->OpenFile(*data_file, msg, images_per_file);
}
void HDF5DataFile::Write(const DataMessage &msg, uint64_t image_number) {
if (closed)
throw JFJochException(JFJochExceptionCategory::FileWriteError,
"Trying to write to already closed file");
if (image_number >= images_per_file)
throw JFJochException(JFJochExceptionCategory::FileWriteError,
"Image number out of bounds");
if (!data_file) {
manage_file = true;
CreateFile(msg, std::make_shared<HDF5File>(tmp_filename));
}
if (new_file || (static_cast<int64_t>(image_number) > max_image_number)) {
max_image_number = image_number;
timestamp.resize(max_image_number + 1);
exptime.resize(max_image_number + 1);
number.resize(max_image_number + 1);
new_file = false;
}
nimages++;
if (data_set)
data_set->WriteDirectChunk(msg.image.GetCompressed(), msg.image.GetCompressedSize(), {image_number, 0, 0});
for (auto &p: plugins)
p->Write(msg, image_number);
timestamp[image_number] = msg.timestamp;
exptime[image_number] = msg.exptime;
number[image_number] = (msg.original_number) ? msg.original_number.value() : msg.number;
}
size_t HDF5DataFile::GetNumImages() const {
return nimages;
}