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Jungfraujoch/image_analysis/bragg_integration/SpotFootprint.cpp
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1.0.0-rc.174 (#84)
* 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>
2026-10-06 14:03:18 +02:00

176 lines
8.1 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "SpotFootprint.h"
#include <algorithm>
#include <cmath>
#include <map>
#include <tuple>
namespace {
// The window around a spot is BRAGG_FOOTPRINT_NSIGMA-like: three of its standard deviations, at least
// a few pixels and at most this many, which is wider than any spot the integrator could hold.
constexpr float WINDOW_NSIGMA = 3.0f;
constexpr float WINDOW_MIN_PX = 3.0f;
constexpr float WINDOW_MAX_PX = 24.0f;
// The background is the median of an elliptical annulus between these multiples of the window.
constexpr float BKG_INNER = 1.5f;
constexpr float BKG_OUTER = 2.2f;
constexpr int ITERATIONS = 8;
inline bool valid(int32_t v) { return v != INT32_MIN && v != INT32_MAX; }
float median_of(std::vector<float> &v) {
const size_t m = v.size() / 2;
std::nth_element(v.begin(), v.begin() + static_cast<std::ptrdiff_t>(m), v.end());
return v[m];
}
} // namespace
void MeasureFootprintSpots(const int32_t *img, int width, int height, float beam_x, float beam_y,
const std::vector<float> &x, const std::vector<float> &y,
std::vector<FootprintSpot> &out) {
const int half = static_cast<int>(std::ceil(BKG_OUTER * WINDOW_MAX_PX)) + 1;
std::vector<float> ring;
for (size_t s = 0; s < x.size(); ++s) {
const float rx = x[s] - beam_x, ry = y[s] - beam_y;
const float r = std::sqrt(rx * rx + ry * ry);
if (!(r > 1.0f)) continue;
const float ux = rx / r, uy = ry / r;
const int ix = static_cast<int>(std::lround(x[s])), iy = static_cast<int>(std::lround(y[s]));
if (ix - half < 0 || iy - half < 0 || ix + half >= width || iy + half >= height) continue;
// Start from a compact spot at the prediction; each round re-centres on the signal and takes
// the window to three of the widths just measured.
float cx = x[s], cy = y[s];
float s2r = 1.0f, s2t = 1.0f;
bool ok = true;
for (int it = 0; it < ITERATIONS && ok; ++it) {
const float wr = std::clamp(WINDOW_NSIGMA * std::sqrt(s2r), WINDOW_MIN_PX, WINDOW_MAX_PX);
const float wt = std::clamp(WINDOW_NSIGMA * std::sqrt(s2t), WINDOW_MIN_PX, WINDOW_MAX_PX);
const float reach = BKG_OUTER * std::max(wr, wt);
const int x0 = static_cast<int>(std::floor(cx - reach)), x1 = static_cast<int>(std::ceil(cx + reach));
const int y0 = static_cast<int>(std::floor(cy - reach)), y1 = static_cast<int>(std::ceil(cy + reach));
if (x0 < 0 || y0 < 0 || x1 >= width || y1 >= height) { ok = false; break; }
ring.clear();
for (int py = y0; py <= y1; ++py)
for (int px = x0; px <= x1; ++px) {
const float dx = px - cx, dy = py - cy;
const float rad = dx * ux + dy * uy, tn = -dx * uy + dy * ux;
const float e = rad * rad / (wr * wr) + tn * tn / (wt * wt);
const int32_t v = img[static_cast<size_t>(py) * width + px];
if (e >= BKG_INNER * BKG_INNER && e < BKG_OUTER * BKG_OUTER && valid(v))
ring.push_back(static_cast<float>(v));
}
if (ring.size() < 10) { ok = false; break; }
const double bkg = median_of(ring);
double w = 0.0, mr = 0.0, mt = 0.0, m2r = 0.0, m2t = 0.0;
for (int py = y0; py <= y1 && ok; ++py)
for (int px = x0; px <= x1; ++px) {
const float dx = px - cx, dy = py - cy;
const float rad = dx * ux + dy * uy, tn = -dx * uy + dy * ux;
if (rad * rad / (wr * wr) + tn * tn / (wt * wt) >= 1.0f) continue;
const int32_t v = img[static_cast<size_t>(py) * width + px];
if (!valid(v)) { ok = false; break; }
const double net = static_cast<double>(v) - bkg;
w += net;
mr += net * rad;
mt += net * tn;
m2r += net * rad * rad;
m2t += net * tn * tn;
}
if (!ok || !(w > 0.0)) { ok = false; break; }
const double cr = mr / w, ct = mt / w;
s2r = static_cast<float>(std::max(0.25, m2r / w - cr * cr));
s2t = static_cast<float>(std::max(0.25, m2t / w - ct * ct));
cx += static_cast<float>(cr * ux - ct * uy);
cy += static_cast<float>(cr * uy + ct * ux);
}
if (ok)
out.push_back({r, std::sqrt(s2r), std::sqrt(s2t)});
}
}
SpotFootprint FootprintFromSpots(const std::vector<FootprintSpot> &spots, float r_max) {
SpotFootprint fp;
if (!(r_max > 0.0f)) return fp;
const float bin = r_max / FOOTPRINT_BINS;
std::vector<std::vector<float>> rad(FOOTPRINT_BINS), tan(FOOTPRINT_BINS);
for (const auto &s : spots) {
const int b = std::clamp(static_cast<int>(s.r_px / bin), 0, FOOTPRINT_BINS - 1);
rad[b].push_back(s.sigma_rad);
tan[b].push_back(s.sigma_tan);
}
std::vector<int> filled;
std::vector<float> mr(FOOTPRINT_BINS, 0.0f), mt(FOOTPRINT_BINS, 0.0f);
for (int b = 0; b < FOOTPRINT_BINS; ++b)
if (static_cast<int>(rad[b].size()) >= FOOTPRINT_MIN_SPOTS_PER_BIN) {
mr[b] = median_of(rad[b]);
mt[b] = median_of(tan[b]);
filled.push_back(b);
}
if (filled.empty()) return fp;
fp.bin_px = bin;
for (int b = 0; b < FOOTPRINT_BINS; ++b) {
// The nearest bin that has enough spots; the inner one on a tie.
int best = filled.front();
for (int f : filled)
if (std::abs(f - b) < std::abs(best - b)) best = f;
fp.sigma_rad.push_back(mr[best]);
fp.sigma_tan.push_back(mt[best]);
}
return fp;
}
void MeasureFootprintOffsets(const std::vector<SpotToSave> &spots, const std::vector<Reflection> &reflections,
float beam_x, float beam_y, std::vector<FootprintOffset> &out) {
std::map<std::tuple<int, int, int>, const Reflection *> predicted;
for (const auto &r : reflections)
predicted[{r.h, r.k, r.l}] = &r;
for (const auto &s : spots) {
if (!s.indexed || s.lattice != 0) continue;
const auto it = predicted.find({static_cast<int>(s.h), static_cast<int>(s.k), static_cast<int>(s.l)});
if (it == predicted.end()) continue;
const float px = it->second->predicted_x, py = it->second->predicted_y;
const float rx = px - beam_x, ry = py - beam_y;
const float r = std::sqrt(rx * rx + ry * ry);
if (!(r > 1.0f)) continue;
const float ux = rx / r, uy = ry / r;
const float dx = s.x - px, dy = s.y - py;
out.push_back({r, dx * ux + dy * uy, -dx * uy + dy * ux});
}
}
SpotFootprint FootprintWithOffsets(const SpotFootprint &widths, std::vector<FootprintOffset> offsets) {
if (widths.empty()) return widths;
// Sorted, so the sums below do not depend on the order the frames were measured in.
std::sort(offsets.begin(), offsets.end());
const int n = static_cast<int>(widths.sigma_rad.size());
std::vector<double> s2r(n, 0.0), s2t(n, 0.0);
std::vector<int> cnt(n, 0);
for (const auto &o : offsets) {
const int b = std::clamp(static_cast<int>(o.r_px / widths.bin_px), 0, n - 1);
s2r[b] += static_cast<double>(o.off_rad) * o.off_rad;
s2t[b] += static_cast<double>(o.off_tan) * o.off_tan;
++cnt[b];
}
std::vector<int> filled;
for (int b = 0; b < n; ++b)
if (cnt[b] >= FOOTPRINT_MIN_SPOTS_PER_BIN) filled.push_back(b);
if (filled.empty()) return widths;
SpotFootprint fp = widths;
for (int b = 0; b < n; ++b) {
int best = filled.front();
for (int f : filled)
if (std::abs(f - b) < std::abs(best - b)) best = f;
fp.sigma_rad[b] = static_cast<float>(std::sqrt(widths.sigma_rad[b] * widths.sigma_rad[b] + s2r[best] / cnt[best]));
fp.sigma_tan[b] = static_cast<float>(std::sqrt(widths.sigma_tan[b] * widths.sigma_tan[b] + s2t[best] / cnt[best]));
}
return fp;
}