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Jungfraujoch/tests/CrystFELGeometryTest.cpp
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leonarski_fandClaude Opus 5.5 0a515bb086 rc179: everything on rc178 after its merge into main (#88), except the CHANGELOG
The rc178 branch continued after #88 was squash-merged; this is its content from b9ada7914 (the tree
#88 squashed) to 094eee31a, 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 rc178 0cf62452c - 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
2026-10-23 17:56:42 +02:00

231 lines
8.1 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include <catch2/catch_all.hpp>
#include <algorithm>
#include <filesystem>
#include <fstream>
#include "../reader/CrystFELGeometry.h"
namespace {
std::string WriteGeom(const std::string &name, const std::string &text) {
const auto path = (std::filesystem::temp_directory_path() / name).string();
std::ofstream(path) << text;
return path;
}
} // namespace
TEST_CASE("CrystFELGeometry_OldSyntax", "[CrystFELGeometry][portable]") {
// One panel and whole-frame bad strips, global keys only: the old syntax.
std::vector<std::string> ignored;
const auto geom = crystfel::Read("../../tests/crystfel/jf4m.geom", ignored);
REQUIRE(geom.panels.size() == 1);
CHECK(geom.panels[0].res == Catch::Approx(13333.3));
CHECK(geom.panels[0].clen->path.empty());
CHECK(geom.panels[0].clen->value == Catch::Approx(0.075));
CHECK(geom.data == "/entry/data/data");
// Gain, photon energy and value flags are ignored; the bad strips, with no panel, are on the whole frame.
CHECK(!geom.panels[0].adu_per_photon.has_value());
CHECK(!geom.photon_energy.has_value());
CHECK(std::find(ignored.begin(), ignored.end(), "photon_energy") != ignored.end());
CHECK(std::find(ignored.begin(), ignored.end(), "flag_lessthan") != ignored.end());
REQUIRE(geom.bad.size() == 4);
CHECK(geom.bad[0].panel.empty());
CHECK(!geom.bad[0].in_lab);
CHECK(geom.bad[0].min_fs == 1030);
CHECK(geom.bad[0].max_fs == 1037);
CHECK(geom.bad[0].max_ss == 2163);
CHECK(geom.bad[3].min_ss == 1614);
}
TEST_CASE("CrystFELGeometry_Panels", "[CrystFELGeometry][portable]") {
const auto path = WriteGeom("jfjoch_crystfel_geometry_test.geom", R"(
clen = /LCLS/detector_1/EncoderValue ; read from the file
res = 20000
adu_per_eV = 0.001 ; per eV
data = /%/data
photon_energy = /%/photon_energy_ev
mask = /data/data
mask_file = mask.h5
mask_good = 0x0
mask_bad = 0x1
q1/min_fs = 0
q1/max_fs = 511
q1/min_ss = 0
q1/max_ss = 1023
q1/fs = +0.000390x -1.000000y
q1/ss = +1.000000x +0.000390y
q1/corner_x = 25.5
q1/corner_y = 1040.25
q1/coffset = 0.000067
q2/min_ss = 1024
q2/max_ss = 2047
q2/max_fs = 511
q2/fs = -x
q2/ss = y
q2/adu_per_photon = 9.5
badq1/min_fs = 0
badq1/max_fs = 4
badq1/min_ss = 0
badq1/max_ss = 1023
badq1/panel = q1
badbox/min_x = -10
badbox/max_x = 10
badbox/min_y = -5
badbox/max_y = 5
)");
std::vector<std::string> ignored;
const auto geom = crystfel::Read(path, ignored);
REQUIRE(geom.panels.size() == 2);
const auto &q1 = geom.panels[0];
CHECK(q1.name == "q1");
CHECK(q1.clen->path == "/LCLS/detector_1/EncoderValue");
CHECK(q1.clen->scale == Catch::Approx(1e-3));
CHECK(q1.coffset == Catch::Approx(0.000067));
CHECK(!q1.adu_per_eV.has_value());
CHECK(q1.fs_x == Catch::Approx(0.00039));
CHECK(q1.fs_y == Catch::Approx(-1.0));
CHECK(q1.ss_x == Catch::Approx(1.0));
CHECK(q1.ss_y == Catch::Approx(0.00039));
CHECK(q1.corner_y == Catch::Approx(1040.25));
CHECK(q1.max_ss == 1023);
const auto &q2 = geom.panels[1];
CHECK(q2.fs_x == Catch::Approx(-1.0));
CHECK(q2.fs_y == Catch::Approx(0.0));
CHECK(q2.ss_y == Catch::Approx(1.0));
CHECK(q2.min_ss == 1024);
CHECK(!q2.adu_per_photon.has_value());
CHECK(q2.res == Catch::Approx(20000));
CHECK(geom.data == "/%/data");
// The old mask keywords are mask 0, the same for both panels: one mask for the whole frame.
REQUIRE(geom.masks.size() == 1);
CHECK(geom.masks[0].data == "/data/data");
CHECK(geom.masks[0].file == "mask.h5");
CHECK(geom.masks[0].good == 0);
CHECK(geom.masks[0].bad == 1);
CHECK(geom.masks[0].panel.empty());
REQUIRE(geom.bad.size() == 2);
CHECK(geom.bad[0].panel == "q1");
CHECK(!geom.bad[0].in_lab);
CHECK(geom.bad[0].max_fs == 4);
CHECK(geom.bad[0].max_ss == 1023);
CHECK(geom.bad[1].in_lab);
CHECK(geom.bad[1].min_x == Catch::Approx(-10));
CHECK(geom.bad[1].max_y == Catch::Approx(5));
for (const std::string key: {"adu_per_eV", "photon_energy", "q2/adu_per_photon"})
CHECK(std::find(ignored.begin(), ignored.end(), key) != ignored.end());
for (const std::string key: {"mask", "mask_file", "mask_good", "mask_bad", "badq1/min_fs", "badbox/max_y"})
CHECK(std::find(ignored.begin(), ignored.end(), key) == ignored.end());
std::filesystem::remove(path);
}
TEST_CASE("CrystFELGeometry_UnitsAndRefusals", "[CrystFELGeometry][portable]") {
std::vector<std::string> ignored;
const auto path = WriteGeom("jfjoch_crystfel_geometry_units.geom", R"(
clen = 70.5 mm
photon_energy = 9.3 keV
res = 10000
mask0_data = /entry/mask
mask0_badbits = 0x6
p0/min_fs = 0
p0/max_fs = 99
p0/min_ss = 0
p0/max_ss = 99
p0/mask_edge_pixels = 2
p0/no_index = false
some_new_keyword = 1
)");
const auto geom = crystfel::Read(path, ignored);
CHECK(geom.panels[0].clen->value == Catch::Approx(0.0705));
CHECK(!geom.photon_energy.has_value());
REQUIRE(geom.masks.size() == 1);
CHECK(geom.masks[0].data == "/entry/mask");
CHECK(geom.masks[0].file.empty());
CHECK(geom.masks[0].bad == 6);
CHECK(geom.panels[0].mask_edge_pixels == 2);
CHECK(!geom.panels[0].no_index);
CHECK(std::find(ignored.begin(), ignored.end(), "some_new_keyword") != ignored.end());
// A camera length is optional.
const auto no_clen = WriteGeom("jfjoch_crystfel_geometry_noclen.geom",
"res = 10000\np0/min_fs = 0\np0/max_fs = 9\np0/min_ss = 0\np0/max_ss = 9\n");
CHECK(!crystfel::Read(no_clen, ignored).panels[0].clen.has_value());
std::filesystem::remove(no_clen);
for (const std::string bad: {"p0/fs = +1.0x +0.1z", "dim1 = 0", "p0/data = /other", "detector_shift_x = /x"}) {
const auto p = WriteGeom("jfjoch_crystfel_geometry_refused.geom",
"clen = 0.1\nres = 10000\nphoton_energy = 9000\np0/min_fs = 0\np0/max_fs = 9\n"
"p0/min_ss = 0\np0/max_ss = 9\n" + bad + "\n");
CHECK_THROWS(crystfel::Read(p, ignored));
std::filesystem::remove(p);
}
std::filesystem::remove(path);
}
TEST_CASE("CrystFELGeometry_Masks", "[CrystFELGeometry][portable]") {
// Two masks: mask 0 for every panel, with its bad bits overridden on panel a; mask 1 in a file named
// relative to the geometry file's directory. A bad region on panel b, and panel c left out.
const auto dir = std::filesystem::temp_directory_path() / "jfjoch_crystfel_geometry_masks";
std::filesystem::create_directories(dir);
std::ofstream(dir / "pixels.h5") << "";
const auto path = (dir / "masks.geom").string();
std::ofstream(path) << R"(
res = 10000
mask0_data = /entry/mask
mask0_goodbits = 0x1
mask1_data = /%/pixel_mask
mask1_file = pixels.h5
mask1_badbits = 0xfeff
a/min_fs = 0
a/max_fs = 9
a/min_ss = 0
a/max_ss = 9
a/mask0_badbits = 4
b/min_fs = 10
b/max_fs = 19
b/min_ss = 0
b/max_ss = 9
c/min_fs = 20
c/max_fs = 29
c/min_ss = 0
c/max_ss = 9
c/no_index = true
bad_b/min_fs = 12
bad_b/max_fs = 13
bad_b/min_ss = 0
bad_b/max_ss = 9
bad_b/panel = b
)";
std::vector<std::string> ignored;
const auto geom = crystfel::Read(path, ignored);
CHECK(ignored.empty());
REQUIRE(geom.panels.size() == 3);
CHECK(geom.panels[2].no_index);
CHECK(!geom.panels[1].no_index);
// Mask 0 differs between panels: one per panel. Mask 1 is the same everywhere: one for the frame.
REQUIRE(geom.masks.size() == 4);
for (size_t i = 0; i < 3; i++) {
CHECK(geom.masks[i].data == "/entry/mask");
CHECK(geom.masks[i].good == 1);
CHECK(geom.masks[i].panel == geom.panels[i].name);
}
CHECK(geom.masks[0].bad == 4);
CHECK(geom.masks[1].bad == 0);
CHECK(geom.masks[3].data == "/%/pixel_mask");
CHECK(geom.masks[3].bad == 0xfeff);
CHECK(geom.masks[3].panel.empty());
CHECK(std::filesystem::path(geom.masks[3].file) == dir / "pixels.h5");
REQUIRE(geom.bad.size() == 1);
CHECK(geom.bad[0].panel == "b");
CHECK(geom.bad[0].min_fs == 12);
CHECK(geom.bad[0].max_fs == 13);
std::filesystem::remove_all(dir);
}