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* Rugnux: Performance improvements on GPU and CPU (more of the pre-scan and of scaling on the GPU, faster CPU spot finding and crystal refinement), with unchanged results. * Rugnux: More robust processing - patches of persistently hot pixels are masked, an inconsistent merge triggers a retry at the measured beam centre, and builds targeting different CPU levels give the same results. * Rugnux: Improved scaling and merging - reflections with an overloaded pixel are dropped, as in XDS, sparse rotation sweeps are scaled more reliably, and French-Wilson amplitudes use an anisotropic Wilson prior. * Rugnux: Improved space-group determination - glide planes in groups without a centre of symmetry, screw axes from short or weak axial rows kept when a higher group is adopted, and more reliable decisions on twinned and pseudo-symmetric crystals. * Rugnux: Improved small-molecule processing - spots that grow wider than the integration disk and split spots are integrated over their measured footprint, sparse lattices are integrated on every frame, and the `.hkl` file holds unmerged scaled reflections (SHELX HKLF 4). * Rugnux: Reads Rigaku d*TREK SMV images (Saturn CCD), including detector 2theta and encoded pixel overflows; home-source (rotating-anode) datasets were added to the validation battery. * jfjoch_viewer: Fixed processing failing at the end with "Wrong JPEG library version" on Linux; the merge window shows the space group with proper subscripts and a checklist of crystal pathologies. Reviewed-on: #84 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
146 lines
7.0 KiB
C++
146 lines
7.0 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 <cmath>
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#include <random>
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#include <vector>
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#include "../common/CUDAWrapper.h"
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#include "../common/DetectorSetup.h"
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#include "../common/DiffractionExperiment.h"
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#include "../common/PixelMask.h"
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#include "../rugnux/HotPixels.h"
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namespace {
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constexpr int W = 257, H = 257, C = 128;
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constexpr int NFRAMES = 60;
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constexpr double OSC_DEG = 0.1, SPACING_DEG = 6.0; // 60 frames spread over a full turn
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constexpr size_t I(int x, int y) { return static_cast<size_t>(y) * W + x; }
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}
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// A Poisson background with a powder ring, and on it four kinds of pixel: one that reads 60 counts
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// high on every frame, one only 20 high - persistent, but too weak to make an outlier - one that holds
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// the error value on every frame, and one crossed by a genuine reflection. The last sits close to the rotation axis, where one reflection stays on a pixel for a
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// long stretch of rotation - here nine consecutive sampled frames, more than the chance bound allows
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// but fewer than the one-reflection bound at that zeta. Only the first and the third are masked - and
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// a 3x3 patch reading high on every frame, which is stationary in the lab and so no reflection either.
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TEST_CASE("HotPixelFinder_PersistentPixelNotBragg", "[HotPixelFinder]") {
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DiffractionExperiment x(DetDECTRIS(W, H, "Test detector", ""));
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x.IncidentEnergy_keV(WVL_1A_IN_KEV).DetectorDistance_mm(10.0f);
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x.BeamX_pxl(static_cast<float>(C)).BeamY_pxl(static_cast<float>(C));
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x.Goniometer(GoniometerAxis("omega", 0.0f, static_cast<float>(OSC_DEG), Coord(1, 0, 0), std::nullopt));
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const PixelMask pixel_mask(x);
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HotPixelFinder finder(x, pixel_mask, 4);
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constexpr int HOT_X = 200, HOT_Y = 200, WARM_X = 190, WARM_Y = 60, ERR_X = 60, ERR_Y = 190;
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constexpr int BRAGG_X = 40, BRAGG_Y = 115;
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constexpr int PATCH_X = 150, PATCH_Y = 225;
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std::mt19937 rng(1);
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// The powder ring is a smooth radial profile, as a real one is: 45 counts over the background at
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// 82 px, 4 px sigma.
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std::vector<int32_t> frame(static_cast<size_t>(W) * H), scratch;
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for (int f = 0; f < NFRAMES; f++) {
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for (int y = 0; y < H; y++)
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for (int x_ = 0; x_ < W; x_++) {
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const double r = std::hypot(x_ - C, y - C);
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const double mean = 5.0 + 45.0 * std::exp(-0.5 * (r - 82.0) * (r - 82.0) / 16.0);
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frame[I(x_, y)] = std::poisson_distribution<int>(mean)(rng);
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}
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frame[I(HOT_X, HOT_Y)] += 60;
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frame[I(WARM_X, WARM_Y)] += 20;
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frame[I(ERR_X, ERR_Y)] = INT32_MIN;
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for (int dy = -1; dy <= 1; dy++)
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for (int dx = -1; dx <= 1; dx++)
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frame[I(PATCH_X + dx, PATCH_Y + dy)] += 60;
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if (f >= 20 && f < 29)
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frame[I(BRAGG_X, BRAGG_Y)] += 500;
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finder.AddImage(frame.data(), scratch);
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}
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const auto result = finder.GetMask(OSC_DEG, SPACING_DEG, 4);
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CHECK(result.frames == NFRAMES);
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CHECK(result.mask[I(HOT_X, HOT_Y)] == 1); // 1 = hot, 2 = error value
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CHECK(result.mask[I(ERR_X, ERR_Y)] == 2);
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CHECK(result.mask[I(WARM_X, WARM_Y)] == 0);
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CHECK(result.mask[I(BRAGG_X, BRAGG_Y)] == 0);
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for (int dy = -1; dy <= 1; dy++)
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for (int dx = -1; dx <= 1; dx++)
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CHECK(result.mask[I(PATCH_X + dx, PATCH_Y + dy)] == 1);
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CHECK(result.hot == 10);
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CHECK(result.error == 1);
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}
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#ifdef JFJOCH_USE_CUDA
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// The device path against the host one, on frames that take every branch of both: a background bright
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// enough on one annulus that the host reads its rings' statistics off the exact selection rather than
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// its histogram, negative counts, saturated and error pixels scattered at random, masked pixels, and a
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// few hundred planted pixels whose excess and persistence straddle every threshold, so that a level or
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// a threshold one count off would move some of them across. The masks must be identical.
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TEST_CASE("HotPixelFinder_DeviceMatchesHost", "[HotPixelFinder]") {
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if (get_gpu_count() == 0) {
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WARN("No CUDA GPU present. Skipping HotPixelFinder_DeviceMatchesHost");
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return;
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}
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DiffractionExperiment x(DetDECTRIS(W, H, "Test detector", ""));
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x.IncidentEnergy_keV(WVL_1A_IN_KEV).DetectorDistance_mm(10.0f);
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x.BeamX_pxl(static_cast<float>(C) + 0.3f).BeamY_pxl(static_cast<float>(C) - 0.6f);
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x.Goniometer(GoniometerAxis("omega", 0.0f, static_cast<float>(OSC_DEG), Coord(1, 0, 0), std::nullopt));
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PixelMask pixel_mask(x);
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std::vector<uint32_t> masked(static_cast<size_t>(W) * H, 0);
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for (int y = 100; y < 110; y++)
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masked[I(30, y)] = 1;
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pixel_mask.LoadUserMask(x, masked);
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HotPixelFinder host(x, pixel_mask, 4), device(x, pixel_mask, 4);
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HotPixelFinderGPU::Frame frame(std::make_shared<CudaStream>());
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CudaDevicePtr<int32_t> device_image(static_cast<size_t>(W) * H);
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std::mt19937 rng(7);
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std::uniform_int_distribution<int> coord(0, W - 1);
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struct Planted { size_t i; int excess; double rate; };
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std::vector<Planted> planted;
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for (int p = 0; p < 300; p++)
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planted.push_back({I(coord(rng), coord(rng)), 5 + p / 3, 0.2 + 0.8 * (p % 7) / 6.0});
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std::vector<int32_t> image(static_cast<size_t>(W) * H), scratch;
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std::uniform_real_distribution<double> u(0.0, 1.0);
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for (int f = 0; f < NFRAMES; f++) {
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for (int y = 0; y < H; y++)
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for (int x_ = 0; x_ < W; x_++) {
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const double r = std::hypot(x_ - C, y - C);
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const double mean = 5.0 + 45.0 * std::exp(-0.5 * (r - 82.0) * (r - 82.0) / 16.0)
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+ (r > 40.0 && r < 50.0 ? 3000.0 : 0.0);
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int32_t v = std::poisson_distribution<int>(mean)(rng) - (r > 110.0 ? 3 : 0);
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const double d = u(rng);
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if (d < 0.002) v = INT32_MIN;
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else if (d < 0.003) v = INT32_MAX;
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image[I(x_, y)] = v;
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}
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for (const auto &p : planted)
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if (u(rng) < p.rate && image[p.i] != INT32_MIN && image[p.i] != INT32_MAX)
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image[p.i] += p.excess;
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for (size_t i = 0; i < image.size(); i++)
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if (pixel_mask.GetMask()[i] != 0)
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image[i] = INT32_MIN; // as the preprocessor leaves a masked pixel
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host.AddImage(image.data(), scratch);
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REQUIRE(cudaMemcpy(device_image, image.data(), image.size() * sizeof(int32_t), cudaMemcpyHostToDevice)
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== cudaSuccess);
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device.AddDeviceImage(device_image, frame);
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// The frame is queued, not processed: the next copy must not overwrite it before its kernels ran.
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REQUIRE(cudaStreamSynchronize(*frame.stream) == cudaSuccess);
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}
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const auto expected = host.GetMask(OSC_DEG, SPACING_DEG, 4);
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const auto result = device.GetMask(OSC_DEG, SPACING_DEG, 4);
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CHECK(expected.hot > 10);
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CHECK(result.frames == expected.frames);
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CHECK(result.hot == expected.hot);
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CHECK(result.error == expected.error);
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CHECK(result.mask == expected.mask);
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}
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#endif
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