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