The integrator's r1 disk and r2..r3 background ring are fixed in pixels and chosen from spots near the beam. On small-molecule data at 20-25 keV a spot's standard deviation grows from ~1 px near the beam to ~5 px at the edge (radially from parallax/obliquity, tangentially from the crystal's azimuthal spread), so the r1 = 4 disk holds a quarter of the flux there, the background ring a third of it, and the in-disk second moments the Gaussian is built from saturate near r1^2/4. On top of that, the profile/summation runaway guard sent 20-30% of these reflections - the strong, wide ones - back to the truncated r1 box sum. - SpotFootprint: every pre-scan spot (width frames) is measured with a window that follows it (3 sigma, iterated, re-centred), radially and tangentially; the medians per distance-from-beam bin become BraggIntegrationSettings::Footprint. Installed only where some bin outgrows r1, and on the adaptive side like the radius (pre-pass without; the starvation guard falls back to the settings without it). - BraggStencil: where 3 sigma > r1 the background ring starts at 3 sigma along and across the radius, the summation region is the r1 disk plus the 3-sigma footprint ellipse (so the guard's fallback is a complete intensity), and the per-reflection Gaussian takes the footprint widths. Compact spots keep the stencil bit for bit. Both engines build it from the same header. SHELXL against COD (R1 / fixed-XDS-model R1(F)): citric acid .101/.230 -> .077/.055, HEPES .070/.179 -> .048/.050, aspirin 20 keV .059/.070 -> .052/.061, aspirin 25 keV unchanged, L-cystine 25 keV unchanged (.145 -> .144). Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
127 lines
5.8 KiB
C++
127 lines
5.8 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 "SpotFootprint.h"
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#include <algorithm>
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#include <cmath>
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namespace {
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// The window around a spot is BRAGG_FOOTPRINT_NSIGMA-like: three of its standard deviations, at least
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// a few pixels and at most this many, which is wider than any spot the integrator could hold.
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constexpr float WINDOW_NSIGMA = 3.0f;
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constexpr float WINDOW_MIN_PX = 3.0f;
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constexpr float WINDOW_MAX_PX = 24.0f;
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// The background is the median of an elliptical annulus between these multiples of the window.
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constexpr float BKG_INNER = 1.5f;
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constexpr float BKG_OUTER = 2.2f;
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constexpr int ITERATIONS = 8;
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inline bool valid(int32_t v) { return v != INT32_MIN && v != INT32_MAX; }
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float median_of(std::vector<float> &v) {
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const size_t m = v.size() / 2;
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std::nth_element(v.begin(), v.begin() + static_cast<std::ptrdiff_t>(m), v.end());
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return v[m];
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}
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} // namespace
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void MeasureFootprintSpots(const int32_t *img, int width, int height, float beam_x, float beam_y,
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const std::vector<float> &x, const std::vector<float> &y,
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std::vector<FootprintSpot> &out) {
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const int half = static_cast<int>(std::ceil(BKG_OUTER * WINDOW_MAX_PX)) + 1;
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std::vector<float> ring;
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for (size_t s = 0; s < x.size(); ++s) {
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const float rx = x[s] - beam_x, ry = y[s] - beam_y;
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const float r = std::sqrt(rx * rx + ry * ry);
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if (!(r > 1.0f)) continue;
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const float ux = rx / r, uy = ry / r;
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const int ix = static_cast<int>(std::lround(x[s])), iy = static_cast<int>(std::lround(y[s]));
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if (ix - half < 0 || iy - half < 0 || ix + half >= width || iy + half >= height) continue;
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// Start from a compact spot at the prediction; each round re-centres on the signal and takes
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// the window to three of the widths just measured.
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float cx = x[s], cy = y[s];
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float s2r = 1.0f, s2t = 1.0f;
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bool ok = true;
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for (int it = 0; it < ITERATIONS && ok; ++it) {
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const float wr = std::clamp(WINDOW_NSIGMA * std::sqrt(s2r), WINDOW_MIN_PX, WINDOW_MAX_PX);
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const float wt = std::clamp(WINDOW_NSIGMA * std::sqrt(s2t), WINDOW_MIN_PX, WINDOW_MAX_PX);
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const float reach = BKG_OUTER * std::max(wr, wt);
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const int x0 = static_cast<int>(std::floor(cx - reach)), x1 = static_cast<int>(std::ceil(cx + reach));
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const int y0 = static_cast<int>(std::floor(cy - reach)), y1 = static_cast<int>(std::ceil(cy + reach));
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if (x0 < 0 || y0 < 0 || x1 >= width || y1 >= height) { ok = false; break; }
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ring.clear();
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for (int py = y0; py <= y1; ++py)
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for (int px = x0; px <= x1; ++px) {
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const float dx = px - cx, dy = py - cy;
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const float rad = dx * ux + dy * uy, tn = -dx * uy + dy * ux;
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const float e = rad * rad / (wr * wr) + tn * tn / (wt * wt);
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const int32_t v = img[static_cast<size_t>(py) * width + px];
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if (e >= BKG_INNER * BKG_INNER && e < BKG_OUTER * BKG_OUTER && valid(v))
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ring.push_back(static_cast<float>(v));
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}
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if (ring.size() < 10) { ok = false; break; }
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const double bkg = median_of(ring);
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double w = 0.0, mr = 0.0, mt = 0.0, m2r = 0.0, m2t = 0.0;
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for (int py = y0; py <= y1 && ok; ++py)
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for (int px = x0; px <= x1; ++px) {
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const float dx = px - cx, dy = py - cy;
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const float rad = dx * ux + dy * uy, tn = -dx * uy + dy * ux;
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if (rad * rad / (wr * wr) + tn * tn / (wt * wt) >= 1.0f) continue;
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const int32_t v = img[static_cast<size_t>(py) * width + px];
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if (!valid(v)) { ok = false; break; }
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const double net = static_cast<double>(v) - bkg;
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w += net;
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mr += net * rad;
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mt += net * tn;
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m2r += net * rad * rad;
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m2t += net * tn * tn;
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}
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if (!ok || !(w > 0.0)) { ok = false; break; }
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const double cr = mr / w, ct = mt / w;
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s2r = static_cast<float>(std::max(0.25, m2r / w - cr * cr));
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s2t = static_cast<float>(std::max(0.25, m2t / w - ct * ct));
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cx += static_cast<float>(cr * ux - ct * uy);
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cy += static_cast<float>(cr * uy + ct * ux);
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}
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if (ok)
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out.push_back({r, std::sqrt(s2r), std::sqrt(s2t)});
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}
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}
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SpotFootprint FootprintFromSpots(const std::vector<FootprintSpot> &spots, float r_max) {
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SpotFootprint fp;
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if (!(r_max > 0.0f)) return fp;
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const float bin = r_max / FOOTPRINT_BINS;
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std::vector<std::vector<float>> rad(FOOTPRINT_BINS), tan(FOOTPRINT_BINS);
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for (const auto &s : spots) {
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const int b = std::clamp(static_cast<int>(s.r_px / bin), 0, FOOTPRINT_BINS - 1);
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rad[b].push_back(s.sigma_rad);
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tan[b].push_back(s.sigma_tan);
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}
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std::vector<int> filled;
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std::vector<float> mr(FOOTPRINT_BINS, 0.0f), mt(FOOTPRINT_BINS, 0.0f);
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for (int b = 0; b < FOOTPRINT_BINS; ++b)
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if (static_cast<int>(rad[b].size()) >= FOOTPRINT_MIN_SPOTS_PER_BIN) {
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mr[b] = median_of(rad[b]);
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mt[b] = median_of(tan[b]);
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filled.push_back(b);
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}
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if (filled.empty()) return fp;
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fp.bin_px = bin;
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for (int b = 0; b < FOOTPRINT_BINS; ++b) {
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// The nearest bin that has enough spots; the inner one on a tie.
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int best = filled.front();
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for (int f : filled)
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if (std::abs(f - b) < std::abs(best - b)) best = f;
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fp.sigma_rad.push_back(mr[best]);
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fp.sigma_tan.push_back(mt[best]);
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}
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return fp;
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}
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