Two defects that together turned a tetragonal small-molecule crystal (open-arm cuhf2, published
P4/nmm) into P222.
1. HotPixelFinder masked a persistent strong pixel only when it stood alone or in a pair ("a
larger patch is a feature of the scattering"). On cuhf2 a ring of ~20 pixels reads 1e5-3e5
counts on EVERY frame (dead centre) - stationary in the lab, so no reflection of the rotating
crystal. Unmasked, the reflections crossing it ((2,6,+-9)) merged to 3.5e6 / 6.7e5 against 4e4
for the strongest real reflection. The final merge's outlier test removes them (12
equivalents), but the space-group search's P1-like merge has no equivalents to judge by, and
the h<->k operator read CC 0.18 / R 0.28 instead of ~0.99 / 0.013. The persistence and strength
tests are unchanged; only the isolation requirement is dropped.
2. The sub-lattice ask kept every metric two-fold that passes min_operator_cc. On a pseudo-cubic
cell two false cubic two-folds still correlate at 0.31-0.33, LePage closes them with the
genuine ones into the full cubic metric, and the tetragonal class in between is never asked.
An operator now also has to pass the R contrast every promotion's added operators are held to
(min_operator_r_contrast against random_pairing_r / global_best_operator_r, read only where the
search reads it): the false ones sit at 0.2, the genuine ones at 1.0.
cuhf2: P222 -> P422, R_meas 2.9% -> 2.6%, ISa 45.5 -> 52.3 (overnight-cint had found P422 by the
sub-lattice path; rc174-all lost it). Prescan survey, masked pixels base -> new: unchanged on
lyso_x06da_ref/5keV/atten_wedge, thau, insu, cytc, myob_split, 9qw8, aspirin20, HEPES, YAG,
metformin, nidppe; cuhf2 3 -> 42, 5reo 2 -> 6, lcystine25 0 -> 9 (two clusters of noisy pixels at
3-7 counts/frame on a zero background). Targeted battery (sm2rest-fix vs rc174all-ctl / smt-all):
the 15 protein / sub-lattice sets (lyso x3, thau, insu, cytc, myob_split, 5reo, 9qw8, 6iu6, 6iu8,
6iu9, 6z8o, 8t7r, 9ea5) identical to the 4th digit; SM sets identical except cuhf2 (above) and
lcystine25, SHELXL R1 .112 -> .151: the nine masked pixels flip the fulls-only per-frame scale
smoother on that polycrystalline sweep from "settled after 29 iterations" to "stopped settling"
(the base run reproduces bit-identically) - a sensitivity of that smoother, reported to the
scaling work, not of the mask.
Test: HotPixelFinder_PersistentPixelNotBragg gains a 3x3 patch that must be masked. The
device-vs-host test now waits for each queued frame before overwriting the shared device buffer;
it remains flaky at ~4/25 on the base binary as well (a borderline pixel or two differ), which is
pre-existing and not addressed here.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
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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