The rc178 branch continued after #88 was squash-merged; this is its content fromb9ada7914(the tree #88 squashed) to094eee31a, as one change on main. The individual commits stay on the rc178 branch: - still battery: --cold evicts each set's input from the page cache; Alvra pixel masks; manifest fixes - AGIPD: converter to one rigid panel per module, int16 photons, mask folded in; still battery reads the converted sets - DetectorModules: panel look-up by id, plane -> panel, plane bounds and a per-pixel walk; mask size checked - tests: [PanelLayout] equivalence harness, stacked vs assembled panel layout - Dense per-pixel maps through the panel table (panel layout stage 1) - Panel id on spots and the panel table in the start message - Viewer and preview show a panel detector as it lies on the detector plane - Panel layout stage 3: per-panel spot finding (CPU+GPU, CCL) and raster algorithms on the plane raster - Panel layout stage 2: prediction and Bragg integration through the panel table - XTC reader: frames handed up as stored, streams indexed in parallel - XFEL reader: integer frames stay integer, one gain, placement by panel - EXTERNAL_TEST_DATA_STILLS.md: images used vs the entry for every set; drop "Not in the battery" - still battery: EuXFEL sets read the depositors' Cheetah CXI files directly; AGIPD converter removed - float32_to_int16.py: a non-finite pixel becomes -32768, the int16 error marker, not a zero count - CrystFEL geometry: read the pixel masks and bad regions instead of ignoring them - Panel layout stage 5: the XFEL reader hands up the stored frame and its panel table - Panel table persisted in NXmx; modulation grid and pre-scan memo key on the plane - still battery: Alvra sets take their pixel mask from the CrystFEL geometry, not --mask-good - still battery: take the deposited model as mmCIF where the RCSB has no PDB-format file - still battery: dimple gets PDB-format coordinates converted from an mmCIF-only deposition - stills fixed cost: geometry refinement and pre-scan do the same work in less wall time - stills geometry sample and trial spot finding run as many workers as the image pass - Stills integration: background ring reach measured on empty apertures, radial curvature from the whole frame - StillsPartialityRefine: the partiality width is the run's, measured on the crystals, not the prediction window's - MergeOnTheFly: capture term and multiplicative outlier band for the stills merge (both opt-in) - Stills given a cell: the written cell is the mean over the frames that are merged - Stills: the radial curvature correction decided per run on the same empty apertures - StillsPartialityRefine: measure the run width only on shells with signal - Stills pre-scan: report the paired z of the radial-correction comparison - module placement: the five concurrent fits each keep every thread - still battery: score R-free against the deposited data through the same dimple protocol - still battery: the R-free target is the lower of the deposition's dimple and published values - Stills: background clip follows the radial curve; signal disk from the lattice spacing - Stills keep an overloaded observation as a lower bound instead of dropping it - Stills: drop the lattice-spacing signal disk; the correction decision back on the plain clip - battery: R-free against the deposition without refinement only, one protocol for rotation and stills - still battery: EuXFEL sets run on a 2,000-image subset for now - stills geometry refinement: fit the detector distance and the cell together - stills geometry refinement: a distance given with --detector-distance is held in the joint fit - Metal integration engine: back to its panel-s5 kernels; Mac stills keep the old clip, no saturation count - Metal integration test: the CPU comparison runs on a rotation experiment - Stills: kept overloads go back to the drop where they are not concentrated at low resolution - stills distance search: an absolute 30-3000 mm scan, a sample found without d-limits, the fit iterated - battery results: XFEL still battery 20261022-1358 on rc1780cf62452c- 12 sets, cold, R_free unrefined - battery results: still summary gains the resolution of our merge and of the deposition - Pre-scan masks a pixel at the saturation limit on most frames, as one holding the error value - Stills keep an overload as a lower bound only where it has pixels at the limit; run-level gate removed - XFEL reader: a per-frame mask is read the way the frames are, its chunk inflated outside the HDF5 lock - stills distance search: every centre scanned with a wider acceptance, a larger sample where nothing indexes - rugnux usage: --beam-center-check describes the absolute 30-3000 mm stills distance scan, not the old 60-160 % grid - stills: detector tilt refined in the geometry pre-pass, kept where held-out frames agree - CLAUDE.md: the changelog is written once, just before the merge into main - condensed one-liners of what users get - broker: serve the placed model and its maps of the last rugnux live run (/rugnux/model.cif, /rugnux/map.ccp4) - frontend: Mol* viewer of the placed model and its density on the Rugnux live page - writer: _model.cif from rugnux live keeps the input model's metadata, as the served model.cif does - rugnux live maps: one unit cell centred on the model; the viewer opens on all of it - Anomalous difference map: ANOM/PHANOM in _maps.mtz, /rugnux/map.ccp4?type=anom, a magenta mesh in the viewer - Mol* viewer: open with the maps drawn within 10 A of the centre of view - Mol* viewer: aaredb's structure-viewer setup, on a black stage - rugnux: the gain of a stills file that states none is read off its single-photon peak where the background resolves photons - Mol* viewer: in line with AareDB's StructureView at its current head (8ece2c2) - ACKNOWLEDGEMENT: the web frontend's Mol* viewer follows AareDB's setup (G. Gotthard, PSI) - stills tilt decision: the modules stay where the run placed them - still battery: no distance pins and no per-set tuning flags; gain from the data except where a file's baseline hides it - battery results: rc178 6f6f69 - full still battery and full rotation battery with REFMAC - Bragg integration: a CCD rotation sweep's sigmas at the measured gain, intensities in photons - BackgroundGain: the gain of a frame that resolves photons is the spacing of its photon peaks, so a baseline left in the frame no longer hides it - ShadowFinder: measure the background's azimuthal modulation instead of predicting it from the polarization - BackgroundGain: one gain estimate for rotation and stills; the still battery no longer gives EuXFEL 152 its gain - ShadowFinder: measure the modulation robustly under a wide one-sided shadow - ShadowFinderTest: a one-sided shadow is not fitted as part of the background's modulation - ShadowFinder: back to the predicted polarization factor, in the plane the background shows - MXAnalysisAfterFPGA: the Bragg engine's edge mask in the image's layout, so raw / untransformed FPGA runs start again - battery results: still battery on rc178 e54f55 replaces the earlier rc178 still tables - XFELReader: per-frame mask and photon conversion without a library call or a branch per pixel - stills geometry trial: the hypotheses a search asks are indexed side by side - stills tilt decision: the fits start beside the pre-scan and the geometry trial - XFELReader: a deflated frame is inflated and converted a piece at a time, while it is in the cache - XFELReader: a byte-shuffled frame is unshuffled a piece at a time, a whole pixel per step - GeometryRefiner: residuals carry only the blocks a fit moves; beam and distance one block - GeometryRefiner: a spot's residual differentiates its observed and predicted halves apart - docs: EXTERNAL_TEST_DATA lists every open-arm battery set, with corrected values and counts - battery: doc_check.py cross-checks the manifests against the dataset pages - stills module placement: the placement fit gets half the threads, each held-out fit an eighth - still battery: the EuXFEL sets run on all their frames, as the published still runs did - battery results: still battery on rc178 a0ce6c, cold on a quiet machine, replaces the earlier rc178 table - macOS build: explicit size_t in the XFEL reader's row bounds; parentheses in the CPU preprocessor's select Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu
231 lines
8.1 KiB
C++
231 lines
8.1 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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// Gain, photon energy and value flags are ignored; the bad strips, with no panel, are on the whole frame.
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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(std::find(ignored.begin(), ignored.end(), "photon_energy") != ignored.end());
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CHECK(std::find(ignored.begin(), ignored.end(), "flag_lessthan") != ignored.end());
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REQUIRE(geom.bad.size() == 4);
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CHECK(geom.bad[0].panel.empty());
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CHECK(!geom.bad[0].in_lab);
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CHECK(geom.bad[0].min_fs == 1030);
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CHECK(geom.bad[0].max_fs == 1037);
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CHECK(geom.bad[0].max_ss == 2163);
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CHECK(geom.bad[3].min_ss == 1614);
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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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// The old mask keywords are mask 0, the same for both panels: one mask for the whole frame.
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REQUIRE(geom.masks.size() == 1);
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CHECK(geom.masks[0].data == "/data/data");
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CHECK(geom.masks[0].file == "mask.h5");
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CHECK(geom.masks[0].good == 0);
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CHECK(geom.masks[0].bad == 1);
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CHECK(geom.masks[0].panel.empty());
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REQUIRE(geom.bad.size() == 2);
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CHECK(geom.bad[0].panel == "q1");
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CHECK(!geom.bad[0].in_lab);
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CHECK(geom.bad[0].max_fs == 4);
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CHECK(geom.bad[0].max_ss == 1023);
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CHECK(geom.bad[1].in_lab);
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CHECK(geom.bad[1].min_x == Catch::Approx(-10));
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CHECK(geom.bad[1].max_y == Catch::Approx(5));
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for (const std::string key: {"adu_per_eV", "photon_energy", "q2/adu_per_photon"})
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CHECK(std::find(ignored.begin(), ignored.end(), key) != ignored.end());
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for (const std::string key: {"mask", "mask_file", "mask_good", "mask_bad", "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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REQUIRE(geom.masks.size() == 1);
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CHECK(geom.masks[0].data == "/entry/mask");
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CHECK(geom.masks[0].file.empty());
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CHECK(geom.masks[0].bad == 6);
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CHECK(geom.panels[0].mask_edge_pixels == 2);
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CHECK(!geom.panels[0].no_index);
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CHECK(std::find(ignored.begin(), ignored.end(), "some_new_keyword") != 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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TEST_CASE("CrystFELGeometry_Masks", "[CrystFELGeometry][portable]") {
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// Two masks: mask 0 for every panel, with its bad bits overridden on panel a; mask 1 in a file named
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// relative to the geometry file's directory. A bad region on panel b, and panel c left out.
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const auto dir = std::filesystem::temp_directory_path() / "jfjoch_crystfel_geometry_masks";
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std::filesystem::create_directories(dir);
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std::ofstream(dir / "pixels.h5") << "";
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const auto path = (dir / "masks.geom").string();
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std::ofstream(path) << R"(
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res = 10000
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mask0_data = /entry/mask
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mask0_goodbits = 0x1
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mask1_data = /%/pixel_mask
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mask1_file = pixels.h5
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mask1_badbits = 0xfeff
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a/min_fs = 0
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a/max_fs = 9
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a/min_ss = 0
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a/max_ss = 9
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a/mask0_badbits = 4
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b/min_fs = 10
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b/max_fs = 19
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b/min_ss = 0
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b/max_ss = 9
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c/min_fs = 20
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c/max_fs = 29
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c/min_ss = 0
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c/max_ss = 9
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c/no_index = true
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bad_b/min_fs = 12
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bad_b/max_fs = 13
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bad_b/min_ss = 0
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bad_b/max_ss = 9
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bad_b/panel = b
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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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CHECK(ignored.empty());
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REQUIRE(geom.panels.size() == 3);
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CHECK(geom.panels[2].no_index);
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CHECK(!geom.panels[1].no_index);
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// Mask 0 differs between panels: one per panel. Mask 1 is the same everywhere: one for the frame.
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REQUIRE(geom.masks.size() == 4);
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for (size_t i = 0; i < 3; i++) {
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CHECK(geom.masks[i].data == "/entry/mask");
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CHECK(geom.masks[i].good == 1);
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CHECK(geom.masks[i].panel == geom.panels[i].name);
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}
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CHECK(geom.masks[0].bad == 4);
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CHECK(geom.masks[1].bad == 0);
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CHECK(geom.masks[3].data == "/%/pixel_mask");
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CHECK(geom.masks[3].bad == 0xfeff);
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CHECK(geom.masks[3].panel.empty());
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CHECK(std::filesystem::path(geom.masks[3].file) == dir / "pixels.h5");
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REQUIRE(geom.bad.size() == 1);
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CHECK(geom.bad[0].panel == "b");
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CHECK(geom.bad[0].min_fs == 12);
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CHECK(geom.bad[0].max_fs == 13);
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std::filesystem::remove_all(dir);
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}
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