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* Rugnux: Processes serial crystallography data from XFELs - SACLA (MPCCD), PAL-XFEL and European XFEL (CXI), LCLS (XTC) and SwissFEL Alvra (JUNGFRAU with a CrystFEL module geometry) - with several files or Jungfraujoch master files merged in one run (`rugnux *_master.h5`). * Rugnux: Stills processing takes a known unit cell and space group as a starting point, finds the beam centre (and, with a cell, the detector distance) from the images, detects the saturation level in other facilities' files and refines the placement of individual detector panels. * Rugnux: The stills report gives R_split and CC1/2 from frame half-sets, comparable with CrystFEL. * jfjoch_viewer: Opens the same XFEL file formats. * Validation: A stills battery checks Rugnux against deposited structures from SACLA, PAL-XFEL, LCLS, European XFEL and SwissFEL. * Rugnux: More reliable convergence of rotation scaling, and live molecular replacement starts as soon as the model is uploaded. * jfjoch_broker: Initialize clears the previous dataset's bearer tokens, image buffer and live Rugnux status, and a slow CUDA JIT cache is reported at start. Reviewed-on: #88 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
179 lines
8.0 KiB
C++
179 lines
8.0 KiB
C++
// SPDX-FileCopyrightText: 2026 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 "JFJochXTCReader.h"
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#include <algorithm>
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#include <cmath>
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#include <map>
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#include <numeric>
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#include "../common/JFJochException.h"
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#include "../common/Logger.h"
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namespace {
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// The pixel size of a Rayonix image, from the model name - an MX340-HS is 340 mm across - and the
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// image's width. Only where the width times the binning is a whole readout of 3840, 5760 or 7680
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// pixels, i.e. no region of interest was read out.
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std::optional<double> RayonixPixel_um(const std::string &model, uint32_t binning, uint32_t width) {
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if (!model.starts_with("MX") || binning == 0)
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return std::nullopt;
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const auto digits = model.substr(2, model.find_first_not_of("0123456789", 2) - 2);
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if (digits.empty())
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return std::nullopt;
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const uint64_t native = static_cast<uint64_t>(width) * binning;
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if (native != 3840 && native != 5760 && native != 7680)
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return std::nullopt;
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return std::stod(digits) * 1000.0 / width;
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}
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} // namespace
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bool JFJochXTCReader::CanRead(const std::string &path) {
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return xtc::CanRead(path);
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}
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void JFJochXTCReader::ReadFiles(const std::vector<std::string> &streams) {
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Close();
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Logger logger("XTCReader");
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std::vector<xtc::Frame> all;
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std::vector<double> energies;
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std::string model;
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uint32_t binning = 0;
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size_t damaged = 0;
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for (const auto &stream: streams) {
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auto index = xtc::IndexFile(stream);
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all.insert(all.end(), index.frames.begin(), index.frames.end());
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energies.insert(energies.end(), index.photon_energy_eV.begin(), index.photon_energy_eV.end());
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if (!index.rayonix_model.empty()) {
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model = index.rayonix_model;
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binning = index.rayonix_binning;
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}
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damaged += index.damaged;
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if (index.truncated)
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logger.Warning("{} ends inside its last event, which is left out", stream);
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}
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// The diffraction detector is the camera with the largest image. Another camera of the same size
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// would make that choice a guess, so it is refused; an event without it is left out.
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std::map<uint64_t, uint64_t> area;
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for (const auto &f: all)
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area[f.source] = static_cast<uint64_t>(f.width) * f.height;
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if (area.empty())
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"No camera images found in the XTC streams given");
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const auto largest = std::max_element(area.begin(), area.end(),
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[](const auto &a, const auto &b) { return a.second < b.second; });
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if (std::count_if(area.begin(), area.end(), [&](const auto &a) { return a.second == largest->second; }) > 1)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"The XTC streams hold images of the same size from more than one camera; which is the "
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"diffraction detector is not clear");
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for (const auto &f: all)
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if (f.source == largest->first)
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frames_.push_back(f);
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for (const auto &f: frames_)
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if (f.width != frames_.front().width || f.height != frames_.front().height)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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f.file + ": the images are not all the same size");
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if (damaged > 0)
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logger.Warning("{} damaged, compressed or unknown-version images left out", damaged);
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const auto &f0 = frames_.front();
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if (!energies.empty())
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photon_energy_eV_ = std::accumulate(energies.begin(), energies.end(), 0.0) / static_cast<double>(energies.size());
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pixel_um_ = RayonixPixel_um(model, binning, f0.width);
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dataset_ = std::make_shared<JFJochReaderDataset>();
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dataset_->experiment = default_experiment;
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DetectorSetup detector = DetDECTRIS(f0.width, f0.height, model.empty() ? "XTC camera" : model, {});
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// A CCD: the phosphor converts at the surface, so there is no depth to correct parallax for.
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detector.SensorThickness_um(0);
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detector.SaturationLimit(65535);
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detector.BitDepthImage(32);
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detector.MinFrameTime(std::chrono::microseconds(0));
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detector.MinCountTime(std::chrono::microseconds(0));
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detector.ReadOutTime(std::chrono::nanoseconds(0));
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if (pixel_um_)
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detector.PixelSize_um(static_cast<float>(*pixel_um_));
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dataset_->experiment.Detector(detector);
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dataset_->experiment.BeamX_pxl(0.5f * static_cast<float>(f0.width));
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dataset_->experiment.BeamY_pxl(0.5f * static_cast<float>(f0.height));
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if (photon_energy_eV_)
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dataset_->experiment.IncidentEnergy_keV(static_cast<float>(*photon_energy_eV_ / 1000.0));
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logger.Info("{} images in XTC ({}); {}; {}; one flat panel centred on the beam", frames_.size(),
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model.empty() ? "camera" : model,
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photon_energy_eV_ ? fmt::format("photon energy {:.1f} eV, the mean of {} beam records",
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*photon_energy_eV_, energies.size())
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: std::string("no beam records"),
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pixel_um_ ? fmt::format("{:.2f} um pixels ({}x{} binning)", *pixel_um_, binning, binning)
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: std::string("pixel size not stated"));
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dataset_->error_value = -1;
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dataset_->experiment.ImagesPerTrigger(static_cast<int64_t>(frames_.size()));
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dataset_->pixel_mask = std::make_shared<const PixelMask>(f0.width, f0.height);
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SetStartMessage(dataset_);
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}
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void JFJochXTCReader::ApplyGain(float adu_per_photon) {
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adu_per_photon_ = adu_per_photon;
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counts_in_photons_ = true;
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dataset_->experiment.Detector().SaturationLimit(static_cast<int64_t>(std::floor(65535.0f / adu_per_photon)));
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SetStartMessage(dataset_);
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}
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uint64_t JFJochXTCReader::GetNumberOfImages() const {
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return frames_.size();
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}
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void JFJochXTCReader::Close() {
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frames_.clear();
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dataset_.reset();
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photon_energy_eV_.reset();
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pixel_um_.reset();
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adu_per_photon_ = 1.0f;
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counts_in_photons_ = false;
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}
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template <class Buffer>
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CompressedImage JFJochXTCReader::DecodeInto(int64_t image_number, Buffer &buffer,
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std::vector<uint8_t> &scratch) const {
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if (image_number < 0 || static_cast<size_t>(image_number) >= frames_.size())
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Image number out of range");
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const auto &f = frames_[image_number];
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buffer.resize(static_cast<size_t>(f.width) * f.height * sizeof(int32_t));
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auto out = reinterpret_cast<int32_t *>(buffer.data());
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xtc::ReadFrame(f, out, scratch);
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if (adu_per_photon_ != 1.0f)
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for (size_t i = 0; i < static_cast<size_t>(f.width) * f.height; i++)
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out[i] = static_cast<int32_t>(std::lround(static_cast<float>(out[i]) / adu_per_photon_));
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return CompressedImage(buffer.data(), buffer.size(), f.width, f.height,
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CompressedImageMode::Int32, CompressionAlgorithm::NO_COMPRESSION);
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}
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bool JFJochXTCReader::LoadImage_i(std::shared_ptr<JFJochReaderDataset> &dataset,
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DataMessage &message,
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std::vector<uint8_t> &buffer,
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int64_t image_number,
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bool update_dataset) {
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(void) update_dataset;
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if (!dataset || image_number < 0 || static_cast<size_t>(image_number) >= frames_.size())
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return false;
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std::vector<uint8_t> scratch;
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message.image = DecodeInto(image_number, buffer, scratch);
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message.number = image_number;
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return true;
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}
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bool JFJochXTCReader::ReadRawImage(int64_t image_number, JFJochReaderRawImage &image) {
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if (image_number < 0 || static_cast<size_t>(image_number) >= frames_.size())
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return false;
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image.image = DecodeInto(image_number, image.image_buffer, image.read_buffer);
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return true;
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}
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std::vector<SpotToSave> JFJochXTCReader::ReadSpots(int64_t) const {
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return {}; // raw XTC stores no analysis results
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}
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