// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include "CellPopulation.h" #include #include #include std::pair GivenCellPopulation(const std::vector &relative_volume) { constexpr double everything = std::numeric_limits::infinity(); // Below this many frames a histogram has no valleys to speak of. constexpr size_t MIN_FRAMES = 50; // A valley separates two populations only where it dips below this fraction of the kept peak; a // shallower dip is noise in one population's tail. constexpr double VALLEY_FRACTION = 0.5; // A population holding less than this share of the frames is a stray group, not a crystal form. constexpr double MIN_SHARE = 0.1; const size_t n = relative_volume.size(); if (n < MIN_FRAMES) return {-everything, everything}; std::vector v = relative_volume; std::sort(v.begin(), v.end()); // The bin: twice a robust standard deviation over n^(1/3) (Freedman-Diaconis with the median // absolute deviation in place of the interquartile range, which a second population inflates). const double median = v[n / 2]; std::vector dev(n); for (size_t i = 0; i < n; i++) dev[i] = std::fabs(v[i] - median); std::nth_element(dev.begin(), dev.begin() + n / 2, dev.end()); const double bin = 2.0 * 1.4826 * dev[n / 2] / std::cbrt(static_cast(n)); if (!(bin > 0)) return {-everything, everything}; const double lo = v.front(); const int nbins = static_cast((v.back() - lo) / bin) + 1; std::vector count(nbins, 0.0); for (double x : v) count[std::min(nbins - 1, static_cast((x - lo) / bin))] += 1.0; // Three-bin running mean, so a single empty or full bin is not a valley or a peak. std::vector smooth(nbins, 0.0); for (int i = 0; i < nbins; i++) { const int a = std::max(0, i - 1), b = std::min(nbins - 1, i + 1); double s = 0; for (int j = a; j <= b; j++) s += count[j]; smooth[i] = s / (b - a + 1); } // Out from a peak on each side: the valley is the lowest point, below VALLEY_FRACTION of the peak, // before the histogram rises again to twice its height by more than counting noise - the next // population, however small. None: the population runs out to the end of the data. const auto valley = [&](int peak, int step) { int lowest = peak; for (int i = peak + step; i >= 0 && i < nbins; i += step) { if (smooth[i] < smooth[lowest]) lowest = i; const double low = smooth[lowest], here = smooth[i]; // A three-bin mean of Poisson counts has a variance of a third of its value. const bool rises = here >= 2.0 * low && here - low > 3.0 * std::sqrt((here + low) / 3.0); if (low < VALLEY_FRACTION * smooth[peak] && rises) return lowest; } return -1; }; // Every population: a local maximum of the histogram and the valleys about it. Of those that hold // a real share of the frames, the one centred nearest the given cell is kept - not merely the peak // nearest it, which can be a few stray frames when the given cell is a percent off the crystal. double best_low = -everything, best_high = everything, best_distance = everything; for (int i = 0; i < nbins; i++) { if (smooth[i] <= 0 || (i > 0 && smooth[i - 1] > smooth[i]) || (i + 1 < nbins && smooth[i + 1] >= smooth[i])) continue; const int left = valley(i, -1), right = valley(i, +1); const double low = left < 0 ? -everything : lo + (left + 0.5) * bin; const double high = right < 0 ? everything : lo + (right + 0.5) * bin; size_t count = 0; double sum = 0; for (double x : v) if (x >= low && x <= high) { count++; sum += x; } if (count < MIN_SHARE * static_cast(n)) continue; const double distance = std::fabs(sum / static_cast(count)); if (distance < best_distance) { best_distance = distance; best_low = low; best_high = high; } } return {best_low, best_high}; }