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Jungfraujoch/tests/BraggIntegrationEngineCPUTest.cpp
leonarski_fandFilip Leonarski 19b135186d
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v1.0.0-rc.175 (#85)
* Rugnux: Processes a collection live while jfjoch_broker writes it (`rugnux <master.h5> <broker URL>`).
* Rugnux: Processing starts on the first images and confirms its choices once all are in, so analysis can begin during collection.
* Rugnux: Faster processing, especially on servers with several GPUs and CPU sockets and on computers without a GPU (`--no-gpu`, macOS).
* Rugnux: Uses much less GPU memory, so large data sets stay on the GPU of smaller cards, and a data set too large for the card is processed on the CPU instead.
* Rugnux: On macOS, Bragg integration runs on the Apple GPU.
* Rugnux: Better handling of twinning and pseudo-symmetry, with the twin hypothesis written as `<prefix>_twin_<SG>.mtz`, and a wrong `--model` no longer confirms the data or decides the hand.
* Rugnux: `--model` accepts predicted (AlphaFold) models and falls back to molecular replacement when the model is not placed as a rigid body (experimental `--mr` forces it), settling space group, hand and twinning and writing a different answer as `<prefix>_mr.mtz`.
* Rugnux: Molecular replacement is faster and settles the space group in more cases with several copies in the asymmetric unit.
* Rugnux: Deposition-ready mmCIF, a richer report, and numbered steps on the terminal with the full log in `<prefix>_log.txt`; `_P1.mtz`, `--estimate-beam-center` and `--beam-center-search` are removed.
* Rugnux: The beam-stop shadow is found correctly on tilted detectors.
* Rugnux: Stills files that record a stationary goniometer axis get the default stills geometry refinement.
* jfjoch_viewer: "Analyze dataset" uses the same defaults as a bare `rugnux <file>`, and shows the results of processed CBF, marCCD and SMV sweeps.
* jfjoch_viewer: The Files panel refreshes on F5 and every few seconds, and the plot type and other selections stay put during live collection.
* jfjoch_writer: Memory stays bounded and old data files are closed efficiently on long runs, any failure ends the run in an error state the broker is told about, and the master file appears only after its data files; the ZeroMQ pusher logs when a stalled writer makes it drop images.
* Fixes: The TCP image pusher no longer blocks the broker's receiver, GPU out-of-memory failures stop with a clear message, and the XDS plugin masks module and chip edges.

---------

Co-authored-by: Filip Leonarski <jungfrau@filips-mac-mini.home>
Reviewed-on: #85
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-10-16 15:34:43 +02:00

151 lines
7.2 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 <cstdint>
#include <vector>
#include "../common/BraggIntegrationSettings.h"
#include "../common/DetectorSetup.h"
#include "../common/DiffractionExperiment.h"
#include "../common/Reflection.h"
#include "../image_analysis/bragg_integration/BraggIntegrationEngineCPU.h"
#include "../image_analysis/image_preprocessing/ImagePreprocessorBuffer.h"
// One spot on a flat background, inside a grid of predictions 8 px apart that put no flux on the
// frame - the tails of reflections recorded on the frames either side of a finely sliced one. Their
// r2 regions cover every background ring, so whether the spot keeps a clean ring depends only on
// whether those predictions are allowed to mask it.
TEST_CASE("BraggIntegrationEngineCPU_NeighbourMaskFollowsPartiality", "[Integration][portable]") {
DiffractionExperiment experiment(DetJF(2));
experiment.DetectorDistance_mm(100.0f).IncidentEnergy_keV(WVL_1A_IN_KEV).BeamX_pxl(400.0f).BeamY_pxl(400.0f);
experiment.ImportBraggIntegrationSettings(BraggIntegrationSettings());
const size_t width = experiment.GetXPixelsNum(), npixel = experiment.GetPixelsNum();
const float cx = 600.3f, cy = 300.2f, amp = 800.0f, sigma = 1.3f;
ImagePreprocessorBuffer image(npixel);
for (size_t i = 0; i < npixel; ++i)
image[i] = 12;
for (int dy = -6; dy <= 6; ++dy)
for (int dx = -6; dx <= 6; ++dx) {
const int x = static_cast<int>(std::lround(cx)) + dx, y = static_cast<int>(std::lround(cy)) + dy;
const float ex = x - cx, ey = y - cy;
image[y * width + x] += static_cast<int32_t>(std::lround(amp * std::exp(-(ex * ex + ey * ey) / (2 * sigma * sigma))));
}
auto run = [&](float neighbour_partiality, BraggIntegrationCounts &counts) {
std::vector<Reflection> predicted;
for (int gy = -4; gy <= 4; ++gy)
for (int gx = -4; gx <= 4; ++gx) {
Reflection r{};
r.h = gx; r.k = gy; r.l = 1;
r.predicted_x = cx + 8.0f * gx;
r.predicted_y = cy + 8.0f * gy;
r.d = 2.0f;
r.prescaling_corr = 1.0f;
r.partiality = (gx == 0 && gy == 0) ? 0.5f : neighbour_partiality;
predicted.push_back(r);
}
BraggIntegrationEngineCPU engine(experiment, PixelMask(experiment));
const auto out = engine.Run(image, predicted, predicted.size(), 0);
counts = engine.Counts();
std::vector<Reflection> spot;
for (const auto &r : out)
if (r.h == 0 && r.k == 0)
spot.push_back(r);
return spot;
};
// Tails: no reflection is dropped, and the spot is measured against the clean flat background -
// while the density the widened-radius guard reads still sees every prediction.
BraggIntegrationCounts tails;
const auto spot = run(0.01f, tails);
CHECK(tails.bkg_starved == 0);
CHECK(tails.bkg_starved_by_neighbour > 0);
REQUIRE(spot.size() == 1);
CHECK(spot[0].bkg == Catch::Approx(12.0f));
CHECK(spot[0].I == Catch::Approx(6.2831853 * sigma * sigma * amp).epsilon(0.05));
// The same predictions with their flux on this frame do take the rings, the spot's among them, and
// it is the neighbours, not the detector, that starve them - the same rings the density counted.
BraggIntegrationCounts on_frame;
CHECK(run(1.0f, on_frame).empty());
CHECK(on_frame.bkg_starved > 0);
CHECK(on_frame.bkg_starved_by_neighbour == on_frame.bkg_starved);
CHECK(on_frame.bkg_starved_by_neighbour == tails.bkg_starved_by_neighbour);
}
// The neighbour count taken without an image (CountNeighbourCrowding) is the one the integrator
// takes while integrating, on a frame whose pixels are all readable, whatever the partialities.
TEST_CASE("BraggIntegrationEngineCPU_CrowdingCountedWithoutImage", "[Integration][portable]") {
DiffractionExperiment experiment(DetJF(2));
experiment.DetectorDistance_mm(100.0f).IncidentEnergy_keV(WVL_1A_IN_KEV).BeamX_pxl(400.0f).BeamY_pxl(400.0f);
experiment.ImportBraggIntegrationSettings(BraggIntegrationSettings().R1(5.0f).R2(7.0f).R3(13.0f));
const size_t npixel = experiment.GetPixelsNum();
ImagePreprocessorBuffer image(npixel);
for (size_t i = 0; i < npixel; ++i)
image[i] = 12;
for (float spacing : {7.0f, 11.0f, 16.0f}) {
std::vector<Reflection> predicted;
for (int gy = -6; gy <= 6; ++gy)
for (int gx = -6; gx <= 6; ++gx) {
Reflection r{};
r.h = gx; r.k = gy; r.l = 1;
r.predicted_x = 600.3f + spacing * gx + 0.37f * gy;
r.predicted_y = 300.2f + spacing * gy;
r.d = 2.0f;
r.prescaling_corr = 1.0f;
r.partiality = (gx + gy) % 3 == 0 ? 0.01f : 0.8f;
predicted.push_back(r);
}
BraggIntegrationEngineCPU integrated(experiment, PixelMask(experiment));
integrated.Run(image, predicted, predicted.size(), 0);
BraggIntegrationEngineCPU counted(experiment, PixelMask(experiment));
counted.CountNeighbourCrowding(predicted, predicted.size());
CHECK(counted.Counts().predicted == integrated.Counts().predicted);
CHECK(counted.Counts().bkg_starved_by_neighbour == integrated.Counts().bkg_starved_by_neighbour);
if (spacing == 7.0f)
CHECK(counted.Counts().bkg_starved_by_neighbour > 0);
}
}
// A saturated pixel (INT32_MAX, as the preprocessor marks it) at the peak of a spot: the reflection is
// not measured but kept, flagged overloaded, so that a rotation merge can drop its whole rocking event.
// The same spot without the saturated pixel is an ordinary measurement.
TEST_CASE("BraggIntegrationEngineCPU_SaturatedPeakIsFlaggedNotDropped", "[Integration][portable]") {
DiffractionExperiment experiment(DetJF(2));
experiment.DetectorDistance_mm(100.0f).IncidentEnergy_keV(WVL_1A_IN_KEV).BeamX_pxl(400.0f).BeamY_pxl(400.0f);
experiment.ImportBraggIntegrationSettings(BraggIntegrationSettings());
const size_t width = experiment.GetXPixelsNum(), npixel = experiment.GetPixelsNum();
const int cx = 600, cy = 300;
ImagePreprocessorBuffer image(npixel);
for (size_t i = 0; i < npixel; ++i)
image[i] = 12;
for (int dy = -6; dy <= 6; ++dy)
for (int dx = -6; dx <= 6; ++dx)
image[(cy + dy) * width + cx + dx] += static_cast<int32_t>(std::lround(800.0 * std::exp(-(dx * dx + dy * dy) / (2 * 1.3 * 1.3))));
Reflection r{};
r.h = 1; r.k = 2; r.l = 3;
r.predicted_x = cx; r.predicted_y = cy;
r.d = 2.0f;
r.prescaling_corr = 1.0f;
r.partiality = 1.0f;
const std::vector<Reflection> predicted{r};
BraggIntegrationEngineCPU engine(experiment, PixelMask(experiment));
const auto clean = engine.Run(image, predicted, 1, 0);
REQUIRE(clean.size() == 1);
CHECK_FALSE(clean[0].overloaded);
image[cy * width + cx] = INT32_MAX;
const auto saturated = engine.Run(image, predicted, 1, 0);
REQUIRE(saturated.size() == 1);
CHECK(saturated[0].overloaded);
CHECK(saturated[0].clipped);
}