// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include #include #include #include #include "../../common/JFJochMath.h" #include "SpotUtils.h" #include "../../common/ResolutionShells.h" void CountSpots(DataMessage &msg, const std::vector &spots, float d_min_A) { int64_t low_res = 0; int64_t ice_ring = 0; for (auto &s: spots) { if (s.ice_ring) ice_ring++; if (s.d_A > d_min_A) low_res++; } msg.spot_count = spots.size(); msg.spot_count_low_res = low_res; msg.spot_count_ice_rings = ice_ring; } // Spots in the ice-free control flanks either side of the hexagonal rings, rescaled to the ring bands' // own q width. The control for one ring is the two intervals [w, 2w) beside it - same total width as // the ring band, and symmetric, so the fall-off of spot density with resolution cancels to first // order. A flank that lands on another ring is not a control and is dropped, its width with it; the // three rings at 1.947/1.916/1.882 A are 0.05-0.06 apart in q and usually lose both. float CountIceRingControlSpots(const std::vector &spots, float w) { if (!(w > 0.0f)) return 0.0f; float control = 0.0f; for (const float d : ICE_RING_RES_A) { const float q_ring = 2 * PI / d; bool lo_free = true, hi_free = true; for (const float other : ICE_RING_RES_A) { const float q_other = 2 * PI / other; if (q_other > q_ring && q_other < q_ring + 3 * w) hi_free = false; if (q_other < q_ring && q_other > q_ring - 3 * w) lo_free = false; } const int free_flanks = (lo_free ? 1 : 0) + (hi_free ? 1 : 0); if (free_flanks == 0) continue; int64_t n = 0; for (const auto &s: spots) { if (!(s.d_A > 0.0f)) continue; const float dq = 2 * PI / s.d_A - q_ring; if (hi_free && dq >= w && dq < 2 * w) n++; if (lo_free && dq <= -w && dq > -2 * w) n++; } // One free flank covers half the ring band's width, so it counts double. control += static_cast(n) * 2.0f / static_cast(free_flanks); } return control; } void MarkIceRings(std::vector &spots, float tolerance_q_recipA) { std::vector ice_rings_q; for (const auto &i: ICE_RING_RES_A) ice_rings_q.push_back(2 * PI / i); for (auto &s: spots) s.ice_ring = false; MarkRings(spots, ice_rings_q, tolerance_q_recipA); } void MarkRings(std::vector &spots, const std::vector &rings_q_recipA, float tolerance_q_recipA) { if (rings_q_recipA.empty()) return; for (auto &s: spots) { if (!(s.d_A > 0.0f)) continue; const float spot_q = 2 * PI / s.d_A; for (const float q: rings_q_recipA) if (fabs(spot_q - q) < tolerance_q_recipA) { s.ice_ring = true; break; } } } namespace { // A bin has to hold this many spots before its excess is looked at, so a pair of noise detections // in an otherwise empty bin cannot pose as a ring. constexpr int64_t RING_MIN_SPOTS_PER_BIN = 8; // ... and the excess over the local baseline has to be this many times its Poisson noise, AND // this large a fraction of the baseline. Both, because either alone fails at one end of the // range: the Poisson test alone calls a 5% rise a ring where the pool is large, and the fractional // test alone calls a two-spot bin a ring where it is small. constexpr float RING_MIN_SIGMA = 4.0f; constexpr float RING_MIN_EXCESS_FRACTION = 1.0f; // Bins of the running median that sets the baseline. Wide compared with the 2-3 bins a ring covers, // so the rings themselves do not pull the median up, and narrow compared with the whole q range, // so it still follows the fall-off of spot density with resolution. constexpr size_t RING_BASELINE_BINS = 41; // Past the q where this share of a baseline window's bins are ring bins, the rings have merged: // the median that the excess is measured against is itself a ring value, and nothing further out // can be told from the crystal. Half, because that is what "the median is a ring" means - it is // the definition of the running median failing, not a tuned number. constexpr float RING_MERGED_BIN_FRACTION = 0.5f; // The pool a measurement needs at all. Below this the histogram is counting statistics. constexpr size_t RING_MIN_POOLED_SPOTS = 500; // The share of the spots the rings have to hold before they are a PHASE rather than the crystal's // own rows. Every pattern has some q bins fuller than their neighbours - a crystal with a short // axis puts its reflections in sheets - and calling those a contaminant would be wrong. Calibrated // on the 100-dataset open battery, where the measured fractions run as a continuum from 83% down: // the sets with a visible powder sit at 8-83%, and below about a twentieth the "rings" are two or // three bins holding a percent of the spots, which every clean crystal in that battery also shows. constexpr float RING_MIN_SPOT_FRACTION = 0.05f; } PowderRings MeasurePowderRings(const std::vector &spot_q_recipA, float half_width_q_recipA) { PowderRings out; if (!(half_width_q_recipA > 0.0f) || spot_q_recipA.size() < RING_MIN_POOLED_SPOTS) return out; float q_min = std::numeric_limits::max(), q_max = 0.0f; for (const float q : spot_q_recipA) { if (!(q > 0.0f)) continue; q_min = std::min(q_min, q); q_max = std::max(q_max, q); } if (!(q_max > q_min)) return out; // One bin per ring half-width, so a ring covers two or three of them. const size_t nbins = static_cast((q_max - q_min) / half_width_q_recipA) + 1; if (nbins < RING_BASELINE_BINS) return out; std::vector count(nbins, 0); int64_t total = 0; for (const float q : spot_q_recipA) { if (!(q > 0.0f)) continue; const auto bin = static_cast((q - q_min) / half_width_q_recipA); if (bin < nbins) { count[bin]++; total++; } } if (total == 0) return out; // Running median of the counts. The window is clipped at the ends rather than padded, so the first // and last few bins are judged against the baseline of the range they have. std::vector baseline(nbins, 0.0f); std::vector window; window.reserve(RING_BASELINE_BINS); for (size_t i = 0; i < nbins; i++) { const size_t lo = i > RING_BASELINE_BINS / 2 ? i - RING_BASELINE_BINS / 2 : 0; const size_t hi = std::min(nbins, i + RING_BASELINE_BINS / 2 + 1); window.assign(count.begin() + static_cast(lo), count.begin() + static_cast(hi)); std::ranges::nth_element(window, window.begin() + static_cast(window.size() / 2)); baseline[i] = static_cast(window[window.size() / 2]); } std::vector is_ring(nbins, 0); for (size_t i = 0; i < nbins; i++) { const float excess = static_cast(count[i]) - baseline[i]; is_ring[i] = count[i] >= RING_MIN_SPOTS_PER_BIN && excess > RING_MIN_SIGMA * std::sqrt(std::max(baseline[i], 1.0f)) && excess > RING_MIN_EXCESS_FRACTION * baseline[i]; } // Where the rings have merged. Read outwards over the same window the baseline uses: the first q // at which ring bins are the majority of that window is where the measurement stops meaning // anything, and everything past it is left alone. for (size_t i = RING_BASELINE_BINS / 2; i + RING_BASELINE_BINS / 2 < nbins; i++) { size_t n_ring = 0; for (size_t j = i - RING_BASELINE_BINS / 2; j <= i + RING_BASELINE_BINS / 2; j++) n_ring += is_ring[j] ? 1 : 0; if (static_cast(n_ring) > RING_MERGED_BIN_FRACTION * static_cast(RING_BASELINE_BINS)) { out.resolved_to_d_A = 2 * PI / (q_min + static_cast(i) * half_width_q_recipA); break; } } // Contiguous runs of ring bins are one ring, placed at their count-weighted centre. double excess_total = 0.0; size_t run_start = nbins; const auto close_run = [&](size_t run_end) { double num = 0.0, den = 0.0; for (size_t j = run_start; j < run_end; j++) { const auto w = static_cast(count[j]) - baseline[j]; num += w * (q_min + (static_cast(j) + 0.5) * half_width_q_recipA); den += w; } if (den > 0.0) { out.rings_q_recipA.push_back(static_cast(num / den)); excess_total += den; } run_start = nbins; }; for (size_t i = 0; i < nbins; i++) { if (is_ring[i] && run_start == nbins) run_start = i; else if (!is_ring[i] && run_start != nbins) close_run(i); } if (run_start != nbins) close_run(nbins); out.spot_fraction = static_cast(excess_total / static_cast(total)); if (out.spot_fraction < RING_MIN_SPOT_FRACTION) return {}; // measured, and it is not a phase return out; } std::optional SpotResolutionQuantile(const std::vector &spot_q_recipA, float fraction) { if (spot_q_recipA.size() < RING_MIN_POOLED_SPOTS || !(fraction > 0.0f) || !(fraction < 1.0f)) return std::nullopt; std::vector q; q.reserve(spot_q_recipA.size()); for (const float v : spot_q_recipA) if (v > 0.0f) q.push_back(v); if (q.size() < RING_MIN_POOLED_SPOTS) return std::nullopt; const auto rank = static_cast(static_cast(q.size()) * fraction); std::ranges::nth_element(q, q.begin() + rank); return q[rank] > 0.0f ? std::optional(2 * PI / q[rank]) : std::nullopt; } void FilterSpotsByCount(std::vector &input, int64_t count, bool deprioritise_ice) { size_t output_size = std::min(input.size(), count); std::ranges::partial_sort(input, input.begin() + output_size, std::ranges::less{}, // comparator on the projected key [deprioritise_ice](const SpotToSave &s) { // projection: non-ice first (false < true), then strongest intensity // first. Where the run has no measurable ice the flag marks ordinary // reflections that happen to lie in the fixed bands, so ordering on it // would discard a fifth of the strongest spots for nothing. return std::tuple{deprioritise_ice && s.ice_ring, -s.intensity}; }); input.resize(output_size); } void FilterSpuriousHighResolutionSpots(std::vector &spots, float threshold) { std::ranges::sort(spots, [](SpotToSave &a, SpotToSave &b) { return a.d_A > b.d_A; }); // Apply 1/d gap threshold: find first gap in q = 1/d exceeding dist_threshold and ignore spots after it if (spots.size() >= 2 && threshold > 0.0f) { size_t cut_index = spots.size(); // default: keep all // d_A sorted descending → q = 1/d_A sorted ascending // We check consecutive q gaps: Δq_i = (1/d_i) - (1/d_{i+1}) for (size_t i = 0; i + 1 < spots.size(); ++i) { float d1 = spots[i].d_A; float d2 = spots[i + 1].d_A; // Avoid division by zero; d_A should be > 0 in valid data if (d1 <= 0.0f || d2 <= 0.0f) continue; float q1 = 2 * PI / d1; float q2 = 2 * PI / d2; float dq = q2 - q1; // should be >= 0 due to sorting if (dq > threshold) { cut_index = i + 1; // keep up to i inclusive break; } } if (cut_index < spots.size()) spots.resize(cut_index); } } namespace { // Fraction of the image's weighted spot signal that is allowed to lie beyond the quantile read // off below. A quantile near the middle of the distribution measures the shape of the fall-off, // which is the crystal's own; the extreme end of it measures the detection threshold and how many // reflections the unit cell puts on the frame, which are not. constexpr float SPOT_RESOLUTION_TAIL_FRACTION = 0.30f; // How much further in 1/d the merged data reach than that quantile. Merging averages many // observations of each reflection, so intensities go on being measurable well past the point where // one image's spot finder still detects them. Calibrated on rotation data against the resolution at // which per-shell CC1/2 falls through 0.30. constexpr float SPOT_RESOLUTION_MERGE_REACH = 2.25f; // Fewer spots than this and the quantile is not a fall-off, it is a handful of points. constexpr size_t SPOT_RESOLUTION_MIN_SPOTS = 4; } std::optional GetResolution(const std::vector &spots) { // Each spot enters weighted by its own signal-to-noise. The intensity is a summed photon count, so // it is Poisson and its significance is sqrt(I): that keeps a marginal high-resolution detection // from counting for as much as a real reflection, without letting the handful of very strong // low-resolution reflections - which say nothing about how far the crystal diffracts - decide the // answer, as weighting by intensity itself would. std::vector> spot_1_over_d2_weight; // (1/d^2, sqrt(intensity)) spot_1_over_d2_weight.reserve(spots.size()); float total_weight = 0.0f; for (const auto &spot: spots) { if (spot.ice_ring || !(spot.d_A > 0.0f) || !(spot.intensity > 0.0f)) continue; const float weight = std::sqrt(spot.intensity); spot_1_over_d2_weight.emplace_back(1.0f / (spot.d_A * spot.d_A), weight); total_weight += weight; } if (spot_1_over_d2_weight.size() < SPOT_RESOLUTION_MIN_SPOTS || !(total_weight > 0.0f)) return std::nullopt; // Walk in from the highest-resolution spot until the tail fraction of the weight is behind us. std::ranges::sort(spot_1_over_d2_weight, std::ranges::greater{}, [](const std::pair &s) { return s.first; }); float walked = 0.0f; float one_over_d2 = spot_1_over_d2_weight.front().first; for (const auto &[s, weight]: spot_1_over_d2_weight) { walked += weight; one_over_d2 = s; if (walked >= SPOT_RESOLUTION_TAIL_FRACTION * total_weight) break; } // Not clamped at the corner of the detector. The quantile is read from the middle of the // fall-off, so it still measures the crystal where the detector cuts that fall-off short; // clamping reported where the detector stops instead, which is the one thing this is not for. return 1.0f / (SPOT_RESOLUTION_MERGE_REACH * std::sqrt(one_over_d2)); } void GenerateSpotPlot(DataMessage &msg, const std::vector &spots, float d_min_A) { const int nshells = 20; // The geometry gives no usable high-resolution corner (no distance or no wavelength), so there is // no resolution axis to plot the spots against. ResolutionShells would throw on it, once per image. if (d_min_A <= 0.0f || d_min_A >= 50.0f) return; ResolutionShells shells(d_min_A, 50.0, nshells); std::vector intensity(nshells); std::vector count(nshells); for (const auto &s: spots) { if (s.ice_ring) continue; if (auto shell = shells.GetShell(s.d_A)) { intensity[*shell] += s.intensity; count[*shell] += 1.0f; } } std::vector result(nshells); for (int i = 0; i < nshells; ++i) { if (count[i] > 0) result[i] = intensity[i] / count[i]; else result[i] = 0.0f; } msg.spot_plot_one_over_d_square = shells.GetShellMeanOneOverResSq(); msg.spot_plot_intensity = result; msg.spot_plot_count = count; } void SpotAnalyze(const DiffractionExperiment &experiment, const SpotFindingSettings &spot_finding_settings, const std::vector &spots, DataMessage &output) { auto geom = experiment.GetDiffractionGeometry(); std::vector spots_out; for (const auto &spot: spots) { if (auto s = spot.Export(geom, output.number); s.has_value()) spots_out.push_back(s.value()); } if (spot_finding_settings.high_res_gap_Q_recipA.has_value()) FilterSpuriousHighResolutionSpots(spots_out, spot_finding_settings.high_res_gap_Q_recipA.value()); if (experiment.GetDatasetSettings().IsDetectIceRings() && spot_finding_settings.ice_ring_width_Q_recipA > 0.0f) { MarkIceRings(spots_out, spot_finding_settings.ice_ring_width_Q_recipA); // Before FilterSpotsByCount below, which orders ice spots LAST and would throw them away first. output.spot_count_ice_control = CountIceRingControlSpots(spots_out, spot_finding_settings.ice_ring_width_Q_recipA); } CountSpots(output, spots_out, spot_finding_settings.cutoff_spot_count_low_res); // The rings this run measured for itself, flagged after the ice counters above so those go on // reporting hexagonal ice and only hexagonal ice, and before the resolution estimate and the spot // budget below, which both want the contaminant out of the way: a powder ring reaching the corner // of the detector otherwise sets the estimate, and the budget otherwise spends itself on it. MarkRings(spots_out, spot_finding_settings.measured_ring_q_recipA, spot_finding_settings.ice_ring_width_Q_recipA); // 0 spells "no limit" everywhere else the limit is read (value_or(0) then compares against it), so it // has to mean the same here - passing it on as a resolution makes ResolutionShells throw per image. const auto &spot_d_min = spot_finding_settings.high_resolution_limit; GenerateSpotPlot(output, spots_out, spot_d_min.value_or(0.0f) > 0 ? *spot_d_min : experiment.GetDetectorMaxResolution_A()); output.resolution_estimate = GetResolution(spots_out); // One decision drives both: if indexing is to use the ice-band spots, the spot budget must not // throw them away before it gets the chance. FilterSpotsByCount(spots_out, experiment.GetMaxSpotCount(), !experiment.GetIndexingSettings().GetIndexIceRings()); output.spots = spots_out; }