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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>
145 lines
5.1 KiB
C++
145 lines
5.1 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 <algorithm>
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#include <filesystem>
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#include <fstream>
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#include "../reader/CrystFELGeometry.h"
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namespace {
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std::string WriteGeom(const std::string &name, const std::string &text) {
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const auto path = (std::filesystem::temp_directory_path() / name).string();
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std::ofstream(path) << text;
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return path;
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}
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} // namespace
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TEST_CASE("CrystFELGeometry_OldSyntax", "[CrystFELGeometry][portable]") {
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// One panel and whole-frame bad strips, global keys only: the old syntax.
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std::vector<std::string> ignored;
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const auto geom = crystfel::Read("../../tests/crystfel/jf4m.geom", ignored);
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REQUIRE(geom.panels.size() == 1);
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CHECK(geom.panels[0].res == Catch::Approx(13333.3));
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CHECK(geom.panels[0].clen->path.empty());
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CHECK(geom.panels[0].clen->value == Catch::Approx(0.075));
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CHECK(geom.data == "/entry/data/data");
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// Only the module geometry is read: gain, photon energy, value flags and bad regions are ignored.
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CHECK(!geom.panels[0].adu_per_photon.has_value());
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CHECK(!geom.photon_energy.has_value());
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CHECK(!geom.flag_lessthan.has_value());
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CHECK(geom.bad.empty());
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CHECK(std::find(ignored.begin(), ignored.end(), "photon_energy") != ignored.end());
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}
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TEST_CASE("CrystFELGeometry_Panels", "[CrystFELGeometry][portable]") {
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const auto path = WriteGeom("jfjoch_crystfel_geometry_test.geom", R"(
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clen = /LCLS/detector_1/EncoderValue ; read from the file
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res = 20000
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adu_per_eV = 0.001 ; per eV
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data = /%/data
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photon_energy = /%/photon_energy_ev
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mask = /data/data
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mask_file = mask.h5
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mask_good = 0x0
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mask_bad = 0x1
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q1/min_fs = 0
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q1/max_fs = 511
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q1/min_ss = 0
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q1/max_ss = 1023
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q1/fs = +0.000390x -1.000000y
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q1/ss = +1.000000x +0.000390y
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q1/corner_x = 25.5
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q1/corner_y = 1040.25
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q1/coffset = 0.000067
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q2/min_ss = 1024
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q2/max_ss = 2047
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q2/max_fs = 511
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q2/fs = -x
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q2/ss = y
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q2/adu_per_photon = 9.5
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badq1/min_fs = 0
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badq1/max_fs = 4
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badq1/min_ss = 0
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badq1/max_ss = 1023
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badq1/panel = q1
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badbox/min_x = -10
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badbox/max_x = 10
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badbox/min_y = -5
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badbox/max_y = 5
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)");
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std::vector<std::string> ignored;
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const auto geom = crystfel::Read(path, ignored);
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REQUIRE(geom.panels.size() == 2);
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const auto &q1 = geom.panels[0];
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CHECK(q1.name == "q1");
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CHECK(q1.clen->path == "/LCLS/detector_1/EncoderValue");
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CHECK(q1.clen->scale == Catch::Approx(1e-3));
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CHECK(q1.coffset == Catch::Approx(0.000067));
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CHECK(!q1.adu_per_eV.has_value());
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CHECK(q1.fs_x == Catch::Approx(0.00039));
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CHECK(q1.fs_y == Catch::Approx(-1.0));
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CHECK(q1.ss_x == Catch::Approx(1.0));
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CHECK(q1.ss_y == Catch::Approx(0.00039));
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CHECK(q1.corner_y == Catch::Approx(1040.25));
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CHECK(q1.max_ss == 1023);
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const auto &q2 = geom.panels[1];
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CHECK(q2.fs_x == Catch::Approx(-1.0));
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CHECK(q2.fs_y == Catch::Approx(0.0));
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CHECK(q2.ss_y == Catch::Approx(1.0));
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CHECK(q2.min_ss == 1024);
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CHECK(!q2.adu_per_photon.has_value());
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CHECK(q2.res == Catch::Approx(20000));
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CHECK(geom.data == "/%/data");
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CHECK(geom.masks.empty());
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CHECK(geom.bad.empty());
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for (const std::string key: {"adu_per_eV", "photon_energy", "mask", "mask_file", "mask_good", "mask_bad",
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"q2/adu_per_photon", "badq1/min_fs", "badbox/max_y"})
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CHECK(std::find(ignored.begin(), ignored.end(), key) != ignored.end());
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std::filesystem::remove(path);
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}
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TEST_CASE("CrystFELGeometry_UnitsAndRefusals", "[CrystFELGeometry][portable]") {
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std::vector<std::string> ignored;
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const auto path = WriteGeom("jfjoch_crystfel_geometry_units.geom", R"(
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clen = 70.5 mm
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photon_energy = 9.3 keV
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res = 10000
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mask0_data = /entry/mask
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mask0_badbits = 0x6
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p0/min_fs = 0
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p0/max_fs = 99
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p0/min_ss = 0
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p0/max_ss = 99
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p0/mask_edge_pixels = 2
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p0/no_index = false
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some_new_keyword = 1
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)");
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const auto geom = crystfel::Read(path, ignored);
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CHECK(geom.panels[0].clen->value == Catch::Approx(0.0705));
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CHECK(!geom.photon_energy.has_value());
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CHECK(geom.masks.empty());
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CHECK(std::find(ignored.begin(), ignored.end(), "some_new_keyword") != ignored.end());
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CHECK(std::find(ignored.begin(), ignored.end(), "p0/mask_edge_pixels") != ignored.end());
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// A camera length is optional.
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const auto no_clen = WriteGeom("jfjoch_crystfel_geometry_noclen.geom",
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"res = 10000\np0/min_fs = 0\np0/max_fs = 9\np0/min_ss = 0\np0/max_ss = 9\n");
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CHECK(!crystfel::Read(no_clen, ignored).panels[0].clen.has_value());
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std::filesystem::remove(no_clen);
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for (const std::string bad: {"p0/fs = +1.0x +0.1z", "dim1 = 0", "p0/data = /other", "detector_shift_x = /x"}) {
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const auto p = WriteGeom("jfjoch_crystfel_geometry_refused.geom",
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"clen = 0.1\nres = 10000\nphoton_energy = 9000\np0/min_fs = 0\np0/max_fs = 9\n"
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"p0/min_ss = 0\np0/max_ss = 9\n" + bad + "\n");
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CHECK_THROWS(crystfel::Read(p, ignored));
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std::filesystem::remove(p);
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}
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std::filesystem::remove(path);
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}
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