// 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); } } std::optional GetResolution(const std::vector &spots) { std::vector resolutions; resolutions.reserve(spots.size()); for (const auto &spot: spots) { if (!spot.ice_ring) resolutions.push_back(spot.d_A); } std::ranges::sort(resolutions); if (resolutions.size() < 4) return std::nullopt; if (resolutions.size() < 20) return resolutions[2]; return resolutions[static_cast(resolutions.size() * 0.05)]; } 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); // 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; }