// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #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) { auto spot_q = 2 * PI / s.d_A; bool tmp = false; for (const auto &q: ice_rings_q) tmp |= (fabs(spot_q - q) < tolerance_q_recipA); s.ice_ring = tmp; } } 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, float detector_d_min_A) { // 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; } const float d_A = 1.0f / (SPOT_RESOLUTION_MERGE_REACH * std::sqrt(one_over_d2)); // However far the crystal diffracts, no merge reaches past the corner of the detector. return detector_d_min_A > 0.0f ? std::max(d_A, detector_d_min_A) : d_A; } 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); // 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, experiment.GetDetectorMaxResolution_A()); // 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; }