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Jungfraujoch/tests/SweepLayoutTest.cpp
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v1.0.0-rc.173 (#83)
* jfjoch_broker: Optional per-dataset authentication - statistics, images and plots can require a bearer token, which jfjoch_viewer supports.
* jfjoch_viewer: Dark mode and a theme-matched colour scheme, a magnifier panel, and simpler contrast and background controls.
* Rugnux: Multiple performance improvements on GPU and CPU (CPU-only processing up to 40% faster, faster image decoding on ARM), with unchanged results.
* Rugnux: `--model` rigid-body refinement runs on the GPU, and the model-validation check is faster and more reliable.
* Rugnux: Improved scaling and merging - error model, outlier rejection, absorption correction and French-Wilson amplitudes now agree more closely with XDS and ctruncate.
* Rugnux: Improved integration - radial background on powder and ice rings, crowded rotation data keep their reflections, and CPU-only builds integrate large unit cells as GPU builds do.
* Rugnux: More robust detector geometry - measured beam centre, X-ray bandwidth and goniometer rate, and geometry refinement accepted only on significant evidence.
* Rugnux: Merged files are written in the standard setting, or in the setting of a reference MTZ, structure-factor mmCIF or model, with its free-R flags.
* Rugnux: Richer report - ice and powder rings, further lattices, superstructure candidates and mosaicity, with warnings worded as prompts to check.
* Rugnux: Clear error messages when a data set needs more GPU or host memory than is available.

Reviewed-on: #83
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-09-29 15:57:32 +02:00

177 lines
7.5 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 <cmath>
#include "../common/JFJochException.h"
#include "../reader/SweepLayout.h"
namespace {
// A series of frames all taken at the same instrument setting, at the angles given.
std::vector<sweep::Frame> Series(const std::vector<double> &angles, double increment) {
std::vector<sweep::Frame> out;
out.reserve(angles.size());
for (size_t i = 0; i < angles.size(); i++)
out.push_back({"f" + std::to_string(i) + ".cbf", angles[i], increment, 0.2, 1000, 1000, 1.0});
return out;
}
} // namespace
TEST_CASE("SweepLayout_Contiguous", "[portable]") {
std::vector<double> angles;
for (int i = 0; i < 100; i++)
angles.push_back(20.0 + 0.1 * i);
const auto l = sweep::Place(Series(angles, 0.1), "test");
CHECK(l.files.size() == 100);
CHECK(l.present == 100);
CHECK(l.start_deg == Catch::Approx(20.0));
CHECK(l.increment_deg == Catch::Approx(0.1));
for (size_t i = 0; i < l.files.size(); i++)
CHECK(l.files[i] == "f" + std::to_string(i) + ".cbf");
}
TEST_CASE("SweepLayout_Gapped", "[portable]") {
// Frames 3, 4 and 7 of a ten-frame sweep never made it into the archive. The sweep is still ten
// steps wide and every frame keeps its own angle.
const auto l = sweep::Place(Series({0.0, 0.1, 0.2, 0.5, 0.6, 0.8, 0.9}, 0.1), "test");
REQUIRE(l.files.size() == 10);
CHECK(l.present == 7);
CHECK(l.increment_deg == Catch::Approx(0.1));
CHECK(l.files[2] == "f2.cbf");
CHECK(l.files[3].empty());
CHECK(l.files[4].empty());
CHECK(l.files[5] == "f3.cbf");
CHECK(l.files[7].empty());
CHECK(l.files[9] == "f6.cbf");
}
TEST_CASE("SweepLayout_PastFullTurn") {
// A writer that starts over at 0 rather than counting on past 360.
const auto l = sweep::Place(Series({359.7, 359.8, 359.9, 0.0, 0.1}, 0.1), "test");
CHECK(l.files.size() == 5);
CHECK(l.present == 5);
CHECK(l.increment_deg == Catch::Approx(0.1));
}
TEST_CASE("SweepLayout_MultiTurn") {
// One continuous 540 degree sweep, 2700 frames of 0.2 deg, whose headers write the start angle
// modulo 360: from frame 1476 on, every angle repeats one the first revolution already had. The
// second and third revolutions must occupy fresh slots, not land on top of the first.
std::vector<double> angles;
for (int i = 0; i < 2700; i++)
angles.push_back(std::fmod(65.0 + 0.2 * i, 360.0));
const auto l = sweep::Place(Series(angles, 0.2), "test");
REQUIRE(l.files.size() == 2700);
CHECK(l.present == 2700);
CHECK(l.start_deg == Catch::Approx(65.0));
CHECK(l.increment_deg == Catch::Approx(0.2));
// The sweep really is 540 degrees wide, and no frame was dropped on top of another.
CHECK(l.increment_deg * static_cast<double>(l.files.size() - 1) == Catch::Approx(539.8));
CHECK(l.files.back() == "f2699.cbf");
}
TEST_CASE("SweepLayout_MultiTurnWithReadbackNoise") {
// The same sweep as a real header writes it: the recorded angles come from 32-bit floats, so
// each is a few parts in 100000 off the grid. Estimating the step from ONE recorded difference
// scales that noise by the frame number - the series it was measured on drifted a quarter of a
// step by frame 1924 and was refused as scattered.
std::vector<double> angles;
for (int i = 0; i < 2700; i++)
angles.push_back(std::fmod(static_cast<double>(static_cast<float>(65.0 + 0.2 * i)), 360.0));
const auto l = sweep::Place(Series(angles, 0.2), "test");
REQUIRE(l.files.size() == 2700);
CHECK(l.present == 2700);
CHECK(l.increment_deg == Catch::Approx(0.2).epsilon(1e-6));
CHECK(l.start_deg == Catch::Approx(65.0).epsilon(1e-6));
}
TEST_CASE("SweepLayout_MultiTurnGapped") {
// Past 360 AND missing frames: the two have to work together, because a gap is what the step
// guess has to survive and a full turn is what the step count has to carry through.
std::vector<double> angles;
for (int i = 0; i < 2000; i++)
if (i % 7 != 3)
angles.push_back(std::fmod(10.0 + 0.25 * i, 360.0));
const auto l = sweep::Place(Series(angles, 0.25), "test");
CHECK(l.files.size() == 2000);
CHECK(l.present == angles.size());
CHECK(l.increment_deg == Catch::Approx(0.25));
CHECK(l.files[3].empty());
CHECK(l.files[1999] == "f" + std::to_string(angles.size() - 1) + ".cbf");
}
TEST_CASE("SweepLayout_ConcatenatedSweepsStillRefused") {
// Two 90 degree sweeps of one crystal in one directory. Unlike a sweep that runs past 360, this
// one goes BACK: the second series returns to angles the first already covered without having
// stepped forward through a whole turn to get there.
std::vector<double> angles;
for (int i = 0; i < 90; i++) angles.push_back(0.5 * i);
for (int i = 0; i < 90; i++) angles.push_back(0.5 * i);
CHECK_THROWS_AS(sweep::Place(Series(angles, 0.5), "test"), JFJochException);
}
TEST_CASE("SweepLayout_Reversed") {
const auto l = sweep::Place(Series({10.0, 9.5, 9.0, 8.0}, 0.5), "test");
REQUIRE(l.files.size() == 5);
CHECK(l.increment_deg == Catch::Approx(-0.5));
CHECK(l.files[3].empty());
CHECK(l.files[4] == "f3.cbf");
}
TEST_CASE("SweepLayout_Stills") {
// Nothing turns: the files are the images, and the header's nominal increment stands.
const auto l = sweep::Place(Series({45.0, 45.0, 45.0}, 0.1), "test");
CHECK(l.files.size() == 3);
CHECK(l.present == 3);
CHECK(l.start_deg == Catch::Approx(45.0));
CHECK(l.increment_deg == Catch::Approx(0.1));
}
TEST_CASE("SweepLayout_ScreeningImagesRefused") {
// Five shots at scattered angles are not a sweep, and must not be laid out as one.
CHECK_THROWS_AS(sweep::Place(Series({0.0, 90.0, 45.0, 300.0, 270.0}, 0.5), "test"),
JFJochException);
}
TEST_CASE("SweepLayout_MovedDetectorRefused") {
auto frames = Series({0.0, 0.1, 0.2, 0.3}, 0.1);
frames[2].distance_m = 0.3;
CHECK_THROWS_AS(sweep::Place(frames, "test"), JFJochException);
}
TEST_CASE("SweepLayout_SecondWavelengthRefused") {
auto frames = Series({0.0, 0.1, 0.2, 0.3}, 0.1);
frames[3].wavelength_A = 1.9;
CHECK_THROWS_AS(sweep::Place(frames, "test"), JFJochException);
}
TEST_CASE("SweepLayout_RepeatedAngleRefused") {
// Two sweeps of the same crystal concatenated: the second covers angles the first already has.
CHECK_THROWS_AS(sweep::Place(Series({0.0, 0.1, 0.2, 0.1, 0.2}, 0.1), "test"), JFJochException);
}
TEST_CASE("SweepLayout_StepFinerThanTheOscillationWidth") {
// The header field is the oscillation WIDTH, and a series can step by far less than it exposes -
// or, on some writers, hold the whole sweep's range in that field. Taking it for the step
// rejected every inter-frame difference as jitter: the sweep then read as one that never turns
// and was laid out end to end, every frame past the first at the wrong angle.
std::vector<double> angles;
for (int i = 0; i < 100; i++)
angles.push_back(30.0 + 0.1 * i);
const auto wedges = sweep::Place(Series(angles, 1.0), "test"); // 1 deg wedges, 0.1 deg apart
REQUIRE(wedges.files.size() == 100);
CHECK(wedges.present == 100);
CHECK(wedges.start_deg == Catch::Approx(30.0));
CHECK(wedges.increment_deg == Catch::Approx(0.1));
const auto total = sweep::Place(Series(angles, 10.0), "test"); // the field holds the range
REQUIRE(total.files.size() == 100);
CHECK(total.present == 100);
CHECK(total.increment_deg == Catch::Approx(0.1));
}