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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>
185 lines
8.9 KiB
C++
185 lines
8.9 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 <catch2/catch_all.hpp>
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#include <filesystem>
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#include <hdf5.h>
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#include <string>
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#include <vector>
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#include "../reader/JFJochXFELReader.h"
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// Synthetic SACLA Cheetah and Cheetah CXI files, written with the HDF5 C API the way those pipelines
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// write them: whole frames as single deflated (and byte-shuffled) chunks, so the direct-chunk path is
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// what is read.
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namespace {
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void WriteFrames(hid_t loc, const std::string &name, hid_t type, const void *data, std::vector<hsize_t> dims) {
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const hid_t space = H5Screate_simple(static_cast<int>(dims.size()), dims.data(), nullptr);
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std::vector<hsize_t> chunk = dims;
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if (chunk.size() == 3)
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chunk[0] = 1;
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const hid_t dcpl = H5Pcreate(H5P_DATASET_CREATE);
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H5Pset_chunk(dcpl, static_cast<int>(chunk.size()), chunk.data());
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H5Pset_shuffle(dcpl);
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H5Pset_deflate(dcpl, 4);
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const hid_t ds = H5Dcreate2(loc, name.c_str(), type, space, H5P_DEFAULT, dcpl, H5P_DEFAULT);
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H5Dwrite(ds, type, H5S_ALL, H5S_ALL, H5P_DEFAULT, data);
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H5Dclose(ds);
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H5Pclose(dcpl);
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H5Sclose(space);
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}
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void WriteVector(hid_t loc, const std::string &name, const std::vector<double> &v) {
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const hsize_t n = v.size();
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const hid_t space = H5Screate_simple(1, &n, nullptr);
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const hid_t ds = H5Dcreate2(loc, name.c_str(), H5T_NATIVE_DOUBLE, space, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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H5Dwrite(ds, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, v.data());
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H5Dclose(ds);
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H5Sclose(space);
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}
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void WriteScalar(hid_t loc, const std::string &name, double v) {
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const hid_t space = H5Screate(H5S_SCALAR);
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const hid_t ds = H5Dcreate2(loc, name.c_str(), H5T_NATIVE_DOUBLE, space, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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H5Dwrite(ds, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, &v);
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H5Dclose(ds);
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H5Sclose(space);
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}
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int32_t PixelAt(JFJochXFELReader &reader, int64_t image, size_t col, size_t row) {
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auto raw = reader.GetRawImage(image);
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REQUIRE(raw);
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return reinterpret_cast<const int32_t *>(raw->image_buffer.data())[row * raw->image.GetWidth() + col];
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}
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} // namespace
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TEST_CASE("JFJochXFELReader_SACLA", "[portable]") {
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// Two sensors of 8 rows x 4 columns stacked in a 16 x 4 frame, 50 um pixels. The first lies square
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// with its first corner on the beam; the second is turned by 90 degrees with its corner 20 pixels
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// along x (posx = -1000 um), so its fast axis runs along y and its slow axis along -x.
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const std::string name = "xfel_reader_sacla.h5";
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{
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const hid_t f = H5Fcreate(name.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
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const hid_t meta = H5Gcreate2(f, "metadata", H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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WriteVector(meta, "posx_in_um", {0, -1000});
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WriteVector(meta, "posy_in_um", {0, 0});
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WriteVector(meta, "posz_in_um", {0, 0});
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WriteVector(meta, "angle_in_rad", {0, 90}); // degrees, whatever the name says
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WriteVector(meta, "pixelsizex_in_um", {50, 50});
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WriteVector(meta, "pixelsizey_in_um", {50, 50});
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WriteScalar(meta, "distance_in_mm", 60.0);
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std::vector<uint16_t> pixelmask(16 * 4, 0);
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pixelmask[1] = 1; // first sensor, row 0, column 1
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WriteFrames(meta, "pixelmask", H5T_NATIVE_UINT16, pixelmask.data(), {16, 4});
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H5Gclose(meta);
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for (int shot = 0; shot < 2; shot++) {
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const std::string group = "tag-" + std::to_string(100 + shot);
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const hid_t g = H5Gcreate2(f, group.c_str(), H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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std::vector<int16_t> frame(16 * 4, 10);
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frame[0] = static_cast<int16_t>(20 + shot); // first sensor (fs 0, ss 0)
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frame[8 * 4] = -5; // second sensor (fs 0, ss 0): below zero
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frame[8 * 4 + 1] = 33; // second sensor (fs 1, ss 0)
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frame[9 * 4] = 44; // second sensor (fs 0, ss 1)
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WriteFrames(g, "data", H5T_NATIVE_INT16, frame.data(), {16, 4});
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WriteScalar(g, "photon_energy_ev", 10000.0 + 10.0 * shot);
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H5Gclose(g);
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}
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H5Fclose(f);
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}
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REQUIRE(JFJochXFELReader::CanReadPanelTable(name));
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CHECK_FALSE(JFJochXFELReader::CanReadCXI(name));
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JFJochXFELReader reader;
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REQUIRE_NOTHROW(reader.ReadPanelTable({name}));
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CHECK(reader.GetNumberOfImages() == 2);
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CHECK_FALSE(reader.CountsInPhotons());
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const auto x = reader.GetDataset()->experiment;
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CHECK(x.GetIncidentEnergy_keV() == Catch::Approx(10.005));
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CHECK(x.GetDetectorDistance_mm() == Catch::Approx(60.0));
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CHECK(x.GetPixelSize_mm() == Catch::Approx(0.05));
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// The first sensor's first pixel centre is at (0.5, 0.5) from the beam, which the flat image puts on
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// a whole column: the beam at 1.5, the pixel at column and row 2.
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CHECK(x.GetBeamX_pxl() == Catch::Approx(1.5));
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CHECK(x.GetBeamY_pxl() == Catch::Approx(1.5));
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CHECK(PixelAt(reader, 0, 2, 2) == 20);
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CHECK(PixelAt(reader, 1, 2, 2) == 21);
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// Second sensor: (fs 0, ss 0) centre at x = 20 - 0.5, y = 0.5; fs runs along +y, ss along -x.
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CHECK(PixelAt(reader, 0, 21, 2) == -5);
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CHECK(PixelAt(reader, 0, 21, 3) == 33);
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CHECK(PixelAt(reader, 0, 20, 2) == 44);
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// The file's mask holds the first sensor's (fs 1, ss 0), at column 3, row 2.
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const auto &mask = reader.GetDataset()->pixel_mask->GetMask();
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CHECK(mask[2 * x.GetXPixelsNum() + 3] != 0);
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CHECK(mask[2 * x.GetXPixelsNum() + 2] == 0);
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reader.ApplyGain(2.0f);
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CHECK(reader.CountsInPhotons());
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CHECK(PixelAt(reader, 0, 2, 2) == 10);
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reader.Close();
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std::filesystem::remove(name);
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}
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TEST_CASE("JFJochXFELReader_CXI", "[portable]") {
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// A single-panel Cheetah CXI file: three 6 x 6 frames of signed 32-bit counts, 75 um pixels,
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// 9 keV stated in joules, a mask_shared with one bad pixel.
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const std::string name = "xfel_reader_test.cxi";
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{
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const hid_t f = H5Fcreate(name.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
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for (const char *g: {"entry_1", "entry_1/data_1", "entry_1/instrument_1", "entry_1/instrument_1/detector_1",
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"entry_1/instrument_1/source_1"})
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H5Gclose(H5Gcreate2(f, g, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT));
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std::vector<int32_t> frames(3 * 36, 5);
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frames[0] = -7; // frame 0, pixel (0, 0): dark-subtracted below zero
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frames[36 + 7] = 70000; // frame 1, pixel (1, 1)
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WriteFrames(f, "entry_1/data_1/data", H5T_NATIVE_INT32, frames.data(), {3, 6, 6});
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const std::string det = "entry_1/instrument_1/detector_1/";
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WriteVector(f, det + "x_pixel_size", {75e-6, 75e-6, 75e-6});
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WriteVector(f, det + "distance", {0.1, 0.1, 0.1});
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WriteVector(f, "entry_1/instrument_1/source_1/energy", std::vector<double>(3, 9000.0 * 1.602176634e-19));
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std::vector<uint16_t> mask(36, 0);
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mask[35] = 8; // dead
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WriteFrames(f, det + "mask_shared", H5T_NATIVE_UINT16, mask.data(), {6, 6});
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H5Fclose(f);
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}
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REQUIRE(JFJochXFELReader::CanReadCXI(name));
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CHECK_FALSE(JFJochXFELReader::CanReadPanelTable(name));
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CHECK_FALSE(JFJochXFELReader::CXIRefusal(name).has_value());
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JFJochXFELReader reader;
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REQUIRE_NOTHROW(reader.ReadCXI({name}));
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CHECK(reader.GetNumberOfImages() == 3);
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const auto x = reader.GetDataset()->experiment;
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CHECK(x.GetIncidentEnergy_keV() == Catch::Approx(9.0));
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CHECK(x.GetPixelSize_mm() == Catch::Approx(0.075));
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CHECK(x.GetDetectorDistance_mm() == Catch::Approx(100.0));
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// Corner at (-3, -3): the pixel (fs, ss) lands at column and row 2 + fs, 2 + ss.
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CHECK(PixelAt(reader, 0, 2, 2) == -7);
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CHECK(PixelAt(reader, 1, 3, 3) == 70000);
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CHECK(PixelAt(reader, 2, 4, 4) == 5);
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const auto &m = reader.GetDataset()->pixel_mask->GetMask();
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CHECK(m[7 * x.GetXPixelsNum() + 7] != 0);
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CHECK(m[6 * x.GetXPixelsNum() + 6] == 0);
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reader.Close();
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std::filesystem::remove(name);
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}
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TEST_CASE("JFJochXFELReader_CXI_TiledRefused", "[portable]") {
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// A Cheetah CXI slab of a tiled detector is not square, and is not read as one flat panel.
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const std::string name = "xfel_reader_tiled.cxi";
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{
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const hid_t f = H5Fcreate(name.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
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for (const char *g: {"entry_1", "entry_1/data_1"})
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H5Gclose(H5Gcreate2(f, g, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT));
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std::vector<int16_t> frames(2 * 8 * 4, 1);
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WriteFrames(f, "entry_1/data_1/data", H5T_NATIVE_INT16, frames.data(), {2, 8, 4});
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H5Fclose(f);
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}
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CHECK_FALSE(JFJochXFELReader::CanReadCXI(name));
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const auto refusal = JFJochXFELReader::CXIRefusal(name);
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REQUIRE(refusal.has_value());
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CHECK(refusal->find("tiled detector") != std::string::npos);
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std::filesystem::remove(name);
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}
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