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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>
263 lines
11 KiB
C++
263 lines
11 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 <algorithm>
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#include <cmath>
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#include "AdaptiveSpotFinderCPU.h"
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#include "AdaptiveThreshold.h"
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AdaptiveSpotFinderCPU::AdaptiveSpotFinderCPU(const AzimuthalIntegrationMapping &in_mapping)
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: ImageSpotFinderCPU(static_cast<int32_t>(in_mapping.GetWidth()),
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static_cast<int32_t>(in_mapping.GetHeight())),
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mapping(in_mapping) {
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const size_t nbins = mapping.GetBinNumber();
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ring_sum.assign(nbins, 0);
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ring_sum2.assign(nbins, 0);
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ring_cnt.assign(nbins, 0);
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ring_mean.assign(nbins, 0.0f);
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ring_sigma.assign(nbins, 0.0f);
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ring_thr.assign(nbins + 1, INFINITY); // the last entry is for pixels outside every ring
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ring_bkg.assign(nbins, NAN);
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ring_bits.assign(OutputSize(), 0);
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ring_hist.assign(nbins * HIST_VALUES, 0);
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azint_sum.assign(nbins, 0.0f);
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azint_sum2.assign(nbins, 0.0f);
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azint_count.assign(nbins, 0);
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}
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void AdaptiveSpotFinderCPU::GetProfile(AzimuthalIntegrationProfile &profile) const {
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profile.Clear(mapping);
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profile.Add(azint_sum, azint_sum2, azint_count);
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}
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// Per-ring background statistics with iterated peak exclusion following peakfinder8:
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// Barty et al. (2014) J. Appl. Cryst. 47, 1118-1131
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// Per-ring mean/variance from the raw (photon) image: a plain pass over every valid pixel, then
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// sigma-clip passes keeping only pixels within clip_k sigma of the current ring mean, which removes
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// the Bragg peaks from the background estimate.
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void AdaptiveSpotFinderCPU::ResetRings() {
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std::fill(ring_sum.begin(), ring_sum.end(), 0);
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std::fill(ring_sum2.begin(), ring_sum2.end(), 0);
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std::fill(ring_cnt.begin(), ring_cnt.end(), 0);
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std::fill(ring_hist.begin(), ring_hist.end(), 0);
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ring_overflow.clear();
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if (fuse_azint) {
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std::fill(azint_sum.begin(), azint_sum.end(), 0.0f);
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std::fill(azint_sum2.begin(), azint_sum2.end(), 0.0f);
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std::fill(azint_count.begin(), azint_count.end(), 0);
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}
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}
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void AdaptiveSpotFinderCPU::BeginRings() {
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ResetRings();
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rings_from_blocks = true;
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}
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// The plain pass over pixels [first, first + n): the histogram of each ring's values, from which
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// PlainRings() takes the integer sums, and the fused profile when asked for. One loop reads each pixel
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// once for both.
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void AdaptiveSpotFinderCPU::AccumulateRingsBlock(const ImagePreprocessorBuffer &image, size_t first, size_t n) {
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const auto &pixel_to_bin = mapping.GetPixelToBin();
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const size_t nbins = ring_sum.size();
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const float *corrections = mapping.Corrections().data();
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uint32_t *hist = ring_hist.data();
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// Consecutive pixels mostly share a ring, so the ring's profile sums are held in locals while they
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// do and written back when the ring changes: the same additions in the same order, without a store
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// and a reload of the same address on every pixel. Values outside the histogram are listed by a
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// second loop, run only when the block has any.
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bool overflow = false;
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size_t cur = nbins; // the ring held in the locals below; nbins = none
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float az_sum = 0.0f, az_sum2 = 0.0f;
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uint32_t az_cnt = 0;
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for (size_t pxl = first; pxl < first + n; ++pxl) {
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const int32_t v = image[pxl];
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if (v == INT32_MIN || v == INT32_MAX) continue; // bad / saturated
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const uint16_t b = pixel_to_bin[pxl];
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if (b >= nbins) continue; // masked / out of range (UINT16_MAX)
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if (static_cast<uint32_t>(v) < HIST_VALUES)
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hist[b * HIST_VALUES + v] += 1;
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else
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overflow = true;
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if (!fuse_azint) continue;
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if (b != cur) {
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if (cur != nbins) {
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azint_sum[cur] = az_sum;
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azint_sum2[cur] = az_sum2;
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azint_count[cur] = az_cnt;
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}
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cur = b;
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az_sum = azint_sum[b];
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az_sum2 = azint_sum2[b];
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az_cnt = azint_count[b];
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}
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const float val = static_cast<float>(v) * corrections[pxl];
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const float val_sq = val * val;
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az_sum += val;
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az_sum2 += val_sq;
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++az_cnt;
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}
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if (cur != nbins) {
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azint_sum[cur] = az_sum;
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azint_sum2[cur] = az_sum2;
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azint_count[cur] = az_cnt;
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}
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if (overflow)
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for (size_t pxl = first; pxl < first + n; ++pxl) {
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const int32_t v = image[pxl];
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if (v == INT32_MIN || v == INT32_MAX) continue;
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const uint16_t b = pixel_to_bin[pxl];
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if (b >= nbins) continue;
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if (v < 0 || v >= HIST_VALUES)
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ring_overflow.emplace_back(b, v);
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}
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}
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// A sigma-clip pass over the plain pass's values: each distinct value of a ring meets the same test the
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// pixels holding it would, and its pixels are added as a count. Integer sums, so with nothing clipped
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// (clip_k = INFINITY) they are the plain sums over the pixels themselves.
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void AdaptiveSpotFinderCPU::ClipRings(float clip_k) {
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const size_t nbins = ring_sum.size();
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std::fill(ring_sum.begin(), ring_sum.end(), 0);
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std::fill(ring_sum2.begin(), ring_sum2.end(), 0);
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std::fill(ring_cnt.begin(), ring_cnt.end(), 0);
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const auto keep = [&](uint16_t b, int32_t v) {
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if (std::isinf(clip_k)) return true;
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const float lo = ring_mean[b] - clip_k * ring_sigma[b];
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const float hi = ring_mean[b] + clip_k * ring_sigma[b];
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return !(v < lo || v > hi); // exclude peaks / outliers
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};
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for (size_t b = 0; b < nbins; ++b)
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for (int32_t v = 0; v < HIST_VALUES; ++v) {
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const uint32_t n = ring_hist[b * HIST_VALUES + v];
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if (n == 0 || !keep(static_cast<uint16_t>(b), v)) continue;
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ring_sum[b] += static_cast<int64_t>(n) * v;
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ring_sum2[b] += static_cast<uint64_t>(n) * static_cast<uint64_t>(static_cast<int64_t>(v) * v);
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ring_cnt[b] += n;
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}
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for (const auto &[b, v] : ring_overflow) {
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if (!keep(b, v)) continue;
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ring_sum[b] += v;
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ring_sum2[b] += static_cast<uint64_t>(static_cast<int64_t>(v) * v);
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ring_cnt[b] += 1;
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}
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}
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void AdaptiveSpotFinderCPU::UpdateRingStatistics() {
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const size_t nbins = ring_sum.size();
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for (size_t b = 0; b < nbins; ++b) {
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if (ring_cnt[b] > 0) {
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const double m = static_cast<double>(ring_sum[b]) / ring_cnt[b];
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const double var = std::max(0.0, static_cast<double>(ring_sum2[b]) / ring_cnt[b] - m * m);
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ring_mean[b] = static_cast<float>(m);
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ring_sigma[b] = static_cast<float>(std::sqrt(var));
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}
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}
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}
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void AdaptiveSpotFinderCPU::Detect(const ImagePreprocessorBuffer &image,
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const SpotFindingSettings &settings) {
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const size_t nbins = ring_sum.size();
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// --- Stage A: robust per-ring background (one plain pass + two sigma-clip passes) ---
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if (!rings_from_blocks) {
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ResetRings();
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AccumulateRingsBlock(image, 0, static_cast<size_t>(width) * height);
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}
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rings_from_blocks = false;
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ClipRings(INFINITY);
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UpdateRingStatistics();
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ClipRings(3.0f);
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UpdateRingStatistics();
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ClipRings(3.0f);
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UpdateRingStatistics();
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// --- Stage B: per-ring threshold from the single portable knob E (false pixels / frame) ---
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int64_t n_total = 0;
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double g_sum = 0.0, g_sum2 = 0.0;
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for (size_t b = 0; b < nbins; ++b) {
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n_total += ring_cnt[b];
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g_sum += static_cast<double>(ring_sum[b]);
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g_sum2 += static_cast<double>(ring_sum2[b]);
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}
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if (n_total == 0) {
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// Nothing valid to threshold against: leave no strong pixels for ExtractSpots to build on.
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std::fill(output_buffer.begin(), output_buffer.end(), 0);
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std::fill(ring_bkg.begin(), ring_bkg.end(), NAN);
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return;
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}
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for (size_t b = 0; b < nbins; ++b)
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ring_bkg[b] = (ring_cnt[b] < adaptive_threshold::MIN_RING_PIXELS) ? NAN : ring_mean[b];
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const double E = std::max(1.0f, settings.false_pixels_per_frame);
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double p = E / static_cast<double>(n_total);
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p = std::min(std::max(p, 1e-9), 0.1);
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const float z = static_cast<float>(adaptive_threshold::NormalQuantile(1.0 - p));
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// whole-frame fallback background for rings too sparse to trust on their own
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const double g_mean = g_sum / n_total;
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const double g_sigma = std::sqrt(std::max(0.0, g_sum2 / n_total - g_mean * g_mean));
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const float g_thr = adaptive_threshold::RingThreshold(static_cast<float>(g_mean),
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static_cast<float>(g_sigma), p, z);
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for (size_t b = 0; b < nbins; ++b)
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ring_thr[b] = (ring_cnt[b] < adaptive_threshold::MIN_RING_PIXELS)
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? g_thr
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: adaptive_threshold::RingThreshold(ring_mean[b], ring_sigma[b], p, z);
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// --- Stage C: the ring threshold, intersected with the classic local-box SNR test ---
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std::fill(ring_bits.begin(), ring_bits.end(), 0);
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if (settings.signal_to_noise_threshold <= 0.0f) {
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// No local test asked for: the ring threshold alone decides, as the fixed photon floor
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// alone would in the classic finder.
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for (int32_t row = 0; row < height; row++)
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FlagRow(image, row);
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output_buffer = ring_bits;
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return;
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}
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// The ring threshold IS the photon floor here, so the local pass must not apply another one.
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SpotFindingSettings local = settings;
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local.photon_count_threshold = 0;
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// Only the ring pixels survive the intersection, so the local test is asked of those alone. They
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// are flagged row by row as the local pass reaches each row, which saves reading the image for it.
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DetectAt(image, local, ring_bits, [&](int32_t row) { FlagRow(image, row); });
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}
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void AdaptiveSpotFinderCPU::FlagRow(const ImagePreprocessorBuffer &image, int32_t row) {
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const auto &pixel_to_bin = mapping.GetPixelToBin();
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const auto nbins = static_cast<uint32_t>(ring_thr.size() - 1); // ring_thr[nbins] is +inf
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const float *thr = ring_thr.data();
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const int32_t *img = image.data();
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const uint16_t *bin = pixel_to_bin.data();
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const size_t first = static_cast<size_t>(row) * width;
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const size_t end = first + width;
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// Saturated is strong, bad is not, and a pixel outside every ring (bin >= nbins) meets the +inf
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// threshold. Written without branches and a word of 32 pixels at a time, so that the loop vectorises.
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const auto strong = [&](size_t pxl) -> uint32_t {
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const int32_t v = img[pxl];
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const uint32_t b = std::min<uint32_t>(bin[pxl], nbins);
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return (v == INT32_MAX) | ((v != INT32_MIN) & (v >= thr[b]));
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};
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size_t pxl = first;
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while (pxl < end && pxl % 32 != 0) {
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ring_bits[pxl / 32] |= strong(pxl) << (pxl % 32);
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++pxl;
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}
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for (; pxl + 32 <= end; pxl += 32) {
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uint32_t word = 0;
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for (uint32_t j = 0; j < 32; ++j)
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word |= strong(pxl + j) << j;
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ring_bits[pxl / 32] |= word;
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}
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for (; pxl < end; ++pxl)
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ring_bits[pxl / 32] |= strong(pxl) << (pxl % 32);
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}
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