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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>
164 lines
6.6 KiB
C++
164 lines
6.6 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 "XTC.h"
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#include <algorithm>
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#include <cstring>
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#include <filesystem>
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#include <fstream>
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#include "../common/JFJochException.h"
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namespace {
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constexpr size_t DGRAM_HEADER = 40; // clock time 8, timestamp 8, env 4, Xtc header 20
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constexpr size_t XTC_HEADER = 20;
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constexpr size_t FRAME_HEADER = 16; // Camera::FrameV1: width, height, depth, offset
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constexpr uint32_t ID_XTC = 1;
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constexpr uint32_t ID_FRAME = 2;
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constexpr uint32_t ID_EBEAM = 15;
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constexpr uint32_t ID_RAYONIX_CONFIG = 73;
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constexpr uint32_t TRANSITION_L1ACCEPT = 12;
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constexpr uint32_t TRANSITION_LAST = 12;
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constexpr size_t EBEAM_V7_SIZE = 4 + 20 * 8;
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constexpr size_t EBEAM_V7_PHOTON_ENERGY = 4 + 17 * 8;
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std::ifstream Open(const std::string &path) {
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std::ifstream f(path, std::ios::binary);
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if (!f)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Cannot open " + path);
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return f;
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}
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bool ReadAt(std::ifstream &f, uint64_t pos, void *dst, size_t n) {
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f.clear();
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f.seekg(static_cast<std::streamoff>(pos));
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f.read(static_cast<char *>(dst), static_cast<std::streamsize>(n));
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return f.gcount() == static_cast<std::streamsize>(n);
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}
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uint32_t Word(const uint8_t *p, size_t i) {
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uint32_t v;
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std::memcpy(&v, p + 4 * i, 4);
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return v;
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}
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// The transition a datagram header names, from the top bits of its timestamp's first word.
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uint32_t Transition(const uint8_t *dgram) {
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return (Word(dgram, 2) >> 24) & 0xf;
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}
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// A first datagram is a Configure with a container as its outermost Xtc, whose extent covers at
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// least its own header.
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bool PlausibleFirstDatagram(const uint8_t *h) {
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return Transition(h) <= TRANSITION_LAST && (Word(h, 8) & 0xffff) == ID_XTC && Word(h, 9) >= XTC_HEADER;
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}
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// Walks the Xtcs in [begin, end) of the file, adding what it knows to index: images and the beam only
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// from an event (an L1Accept), the configuration from any transition.
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void Walk(std::ifstream &f, const std::string &file, uint64_t begin, uint64_t end, bool event, xtc::Index &index) {
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uint64_t pos = begin;
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while (pos + XTC_HEADER <= end) {
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uint8_t h[XTC_HEADER];
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if (!ReadAt(f, pos, h, XTC_HEADER))
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return;
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const uint32_t damage = Word(h, 0);
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const uint64_t source = (static_cast<uint64_t>(Word(h, 1)) << 32) | Word(h, 2);
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const uint32_t type = Word(h, 3) & 0xffff;
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const uint32_t version = (Word(h, 3) >> 16) & 0x7fff;
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const bool compressed = (Word(h, 3) >> 31) != 0;
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const uint32_t extent = Word(h, 4);
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if (extent < XTC_HEADER || pos + extent > end)
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return;
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const uint64_t payload = pos + XTC_HEADER, size = extent - XTC_HEADER;
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if (type == ID_XTC)
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Walk(f, file, payload, pos + extent, event, index);
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else if (type == ID_FRAME && event) {
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uint8_t fh[FRAME_HEADER];
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if (size >= FRAME_HEADER && ReadAt(f, payload, fh, FRAME_HEADER)) {
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const uint32_t width = Word(fh, 0), height = Word(fh, 1), depth = Word(fh, 2);
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const uint64_t npixel = static_cast<uint64_t>(width) * height;
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// Only a whole, undamaged 16-bit image of the version described above is read.
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if (depth > 8 && depth <= 16 && npixel > 0) {
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if (damage != 0 || compressed || version != 1 || FRAME_HEADER + 2 * npixel > size)
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index.damaged++;
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else
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index.frames.push_back({file, payload + FRAME_HEADER, width, height, Word(fh, 3), source});
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}
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}
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} else if (type == ID_EBEAM && event && version == 7 && !compressed && damage == 0 && size >= EBEAM_V7_SIZE) {
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uint8_t eb[EBEAM_V7_SIZE];
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double energy = 0;
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if (ReadAt(f, payload, eb, EBEAM_V7_SIZE) && Word(eb, 0) == 0) {
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std::memcpy(&energy, eb + EBEAM_V7_PHOTON_ENERGY, 8);
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if (energy > 100.0 && energy < 100000.0)
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index.photon_energy_eV.push_back(energy);
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}
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} else if (type == ID_RAYONIX_CONFIG && version == 2 && !compressed && size >= 2 && size < 4096) {
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std::vector<uint8_t> cfg(size);
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if (ReadAt(f, payload, cfg.data(), size)) {
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index.rayonix_binning = cfg[0] == cfg[1] ? cfg[0] : 0;
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const std::string text(cfg.begin(), cfg.end());
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const auto mx = text.find("MX");
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if (mx != std::string::npos)
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index.rayonix_model = text.substr(mx, text.find('\0', mx) - mx);
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}
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}
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pos += extent;
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}
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}
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} // namespace
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namespace xtc {
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bool CanRead(const std::string &path) {
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std::error_code ec;
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if (!std::filesystem::is_regular_file(path, ec) || !path.ends_with(".xtc") || path.ends_with(".smd.xtc"))
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return false;
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std::ifstream f(path, std::ios::binary);
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uint8_t h[DGRAM_HEADER];
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return f && ReadAt(f, 0, h, DGRAM_HEADER) && PlausibleFirstDatagram(h);
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}
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Index IndexFile(const std::string &file) {
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std::ifstream f = Open(file);
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const uint64_t file_size = std::filesystem::file_size(file);
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Index index;
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uint64_t pos = 0;
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uint8_t h[DGRAM_HEADER];
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while (ReadAt(f, pos, h, DGRAM_HEADER)) {
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const uint32_t extent = Word(h, 9);
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if (extent < XTC_HEADER)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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file + ": a datagram's extent is shorter than its own header");
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const uint64_t payload = pos + DGRAM_HEADER, end = pos + DGRAM_HEADER - XTC_HEADER + extent;
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// A partly downloaded or partly written stream ends inside its last datagram.
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if (end > file_size) {
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index.truncated = true;
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break;
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}
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Walk(f, file, payload, end, Transition(h) == TRANSITION_L1ACCEPT, index);
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pos = end;
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}
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return index;
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}
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void ReadFrame(const Frame &frame, int32_t *out, std::vector<uint8_t> &scratch) {
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const size_t npixel = static_cast<size_t>(frame.width) * frame.height;
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scratch.resize(2 * npixel);
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std::ifstream f = Open(frame.file);
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if (!ReadAt(f, frame.offset, scratch.data(), scratch.size()))
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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frame.file + ": an image ends past the end of the file");
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for (size_t i = 0; i < npixel; i++) {
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uint16_t v;
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std::memcpy(&v, scratch.data() + 2 * i, 2);
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out[i] = static_cast<int32_t>(v) - static_cast<int32_t>(frame.pixel_offset);
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}
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}
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} // namespace xtc
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