// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include "ScaleOnTheFly.h" #include "../../common/Logger.h" #include #include #include #include #include namespace { // Robust loss scale (in sigma units) for the per-image scale fit: a few outlier reflections // (zingers, overlaps, a mis-predicted spot) must not drag a frame's G/B into a bad optimum - // that is the stochastic per-frame mis-scaling that elevates R-meas and collapses CC1/2 at low // symmetry. Cauchy down-weights residuals beyond ~this many sigma without a hard cut. constexpr double SCALE_ROBUST_K = 3.0; // Smallest per-image scale, relative to the run's median, that is still believable as a scale // rather than a failed fit. The same ratio guards the rotation path's per-frame scales. constexpr double MIN_CREDIBLE_SCALE_RATIO = 0.02; double SafeInv(double x, double fallback) { if (!std::isfinite(x) || x == 0.0) return fallback; return 1.0 / x; } // One reflection reduced to the 1-D scale fit: predicted intensity is G * coeff (coeff is constant // while B is fixed), measured is Iobs, weighted by 1/sigma. struct ScaleObs { double coeff; double Iobs; double weight; }; // Robust per-image scale: minimise sum_i Cauchy_k( weight_i (G*coeff_i - Iobs_i) ) over G >= 0. The // model is linear in G, so this M-estimate is a few reweighted-least-squares steps (each a closed-form // weighted ratio) - the same objective the Ceres path solves, without a per-image problem/autodiff/ // trust-region. Seeded from the plain weighted-LS solution; Cauchy weight is 1/(1 + (res/k)^2). double SolveScaleIRLS(const std::vector &obs, double robust_k) { auto weighted_scale = [&obs](auto robust_weight) { double num = 0.0, den = 0.0; for (const auto &o: obs) { const double rw = robust_weight(o); const double w2 = o.weight * o.weight; num += rw * w2 * o.coeff * o.Iobs; den += rw * w2 * o.coeff * o.coeff; } return den > 0.0 ? num / den : NAN; }; double G = weighted_scale([](const ScaleObs &) { return 1.0; }); if (!std::isfinite(G)) return 1.0; G = std::max(0.0, G); const double k2 = robust_k * robust_k; for (int iter = 0; iter < 30; ++iter) { const double G_prev = G; const double G_next = weighted_scale([&](const ScaleObs &o) { const double res = o.weight * (G * o.coeff - o.Iobs); return 1.0 / (1.0 + res * res / k2); }); if (!std::isfinite(G_next)) break; G = std::max(0.0, G_next); if (std::abs(G - G_prev) <= 1e-7 * std::max(G, 1.0)) break; } return G; } } ScaleOnTheFly::ScaleOnTheFly(const DiffractionExperiment &x, const std::vector &ref) : s(x.GetScalingSettings()), hkl_key_generator(s.GetMergeFriedel(), x.GetSpaceGroupNumber().value_or(1)) { for (const auto &r: ref) { const auto key = hkl_key_generator(r); reference_data[key] = r.I; } } bool ScaleOnTheFly::Accept(const Reflection &r) const { if (r.on_ice_ring) // ice-contaminated intensity would drag the per-image scale; keep it out of the fit return false; return AcceptReflection(r, s.GetHighResolutionLimit_A()); } void ScaleOnTheFly::Scale(IntegrationOutcome &integration_outcome) const { if (integration_outcome.reflections.empty()) return; ScaleOnTheFlyResult result{ .G = 1.0 }; auto clear_scale = [&]() { integration_outcome.image_scale_cc.reset(); integration_outcome.image_scale_cc_n.reset(); integration_outcome.image_scale_g.reset(); }; // The fixed-partiality model G * coeff is linear in G, so the robust per-image scale is a 1-D // M-estimate solved directly (IRLS) rather than a Ceres problem per image. { std::vector obs; obs.reserve(integration_outcome.reflections.size()); for (const auto &r: integration_outcome.reflections) { if (!Accept(r)) continue; const auto it = reference_data.find(hkl_key_generator(r)); if (it == reference_data.end()) continue; const double coeff = r.partiality * SafeInv(r.rlp, 1.0) * it->second; obs.push_back({coeff, static_cast(r.I), SafeInv(r.sigma, 1.0)}); } if (obs.size() < MIN_REFLECTIONS) { clear_scale(); return; } result.G = SolveScaleIRLS(obs, SCALE_ROBUST_K); } for (auto &r: integration_outcome.reflections) { const double denom = r.partiality * result.G; r.image_scale_corr = (std::isfinite(r.rlp) && std::isfinite(denom) && denom > 0.0) ? static_cast(r.rlp / denom) : NAN; } const auto [cc, cc_n] = ImageReferenceCC(integration_outcome.reflections, reference_data, hkl_key_generator, s.GetHighResolutionLimit_A(), s.GetMinPartiality()); result.cc = cc; result.cc_n = cc_n; integration_outcome.image_scale_cc = cc; integration_outcome.image_scale_cc_n = cc_n; integration_outcome.image_scale_g = result.G; integration_outcome.image_scale_wedge_deg.reset(); } // A per-image scale that has collapsed toward zero multiplies that image's intensities by 1/G - and its // sigmas by the same factor, so nothing downstream can recognise it: the merge's n-sigma outlier test // scales with the very number that is wrong. The rotation path already refuses a per-frame scale this // far below its neighbours; the stills path had no such guard. // // Such an image is DROPPED from the merge, not merged unscaled. Substituting G = 1 looks conservative // but is the more damaging of the two errors: if the collapsed value was a failed fit, the image goes in // mis-scaled by an unknown factor, and if it was a real scale (per-crystal scales on serial stills // genuinely span orders of magnitude, unlike frames of one rotation sweep) then G = 1 divides both its // intensities AND its sigmas by 1/G, so it enters at 1/G^2 times the weight it deserves - the merge // cannot down-weight it, because the number that is wrong is the same number the weight is built from. // An image whose scale is not believable has no usable scale, so it contributes nothing instead. void ScaleOnTheFly::RejectCollapsedScales(std::vector &integration) { std::vector fitted; fitted.reserve(integration.size()); for (const auto &i: integration) if (i.image_scale_g && std::isfinite(*i.image_scale_g) && *i.image_scale_g > 0.0) fitted.push_back(*i.image_scale_g); if (fitted.size() < 2) return; const size_t mid = fitted.size() / 2; std::nth_element(fitted.begin(), fitted.begin() + mid, fitted.end()); const double g_floor = fitted[mid] * MIN_CREDIBLE_SCALE_RATIO; int64_t n_rejected = 0; for (auto &i: integration) { if (!i.image_scale_g || !std::isfinite(*i.image_scale_g) || *i.image_scale_g >= g_floor) continue; // A non-finite correction is what every merge path already skips on (Merge.cpp), so this drops // the image consistently from the merged intensities, the error model and the statistics. for (auto &r: i.reflections) r.image_scale_corr = NAN; i.image_scale_cc.reset(); i.image_scale_cc_n.reset(); i.image_scale_g.reset(); ++n_rejected; } if (n_rejected > 0) Logger("ScaleOnTheFly").Warning( "Dropped {} image(s) from the merge: their per-image scale collapsed more than {:.0f}x below " "the run median, so it is not a scale the intensities can be put on", n_rejected, 1.0 / MIN_CREDIBLE_SCALE_RATIO); } void ScaleOnTheFly::Scale(std::vector &integration, size_t nthreads) const { if (nthreads == 0) nthreads = std::thread::hardware_concurrency(); if (nthreads <= 1) { for (auto & i : integration) Scale(i); } else { auto local_nthreads = std::min(nthreads, integration.size()); std::vector> futures; futures.reserve(local_nthreads); std::atomic curr_image = 0; for (size_t t = 0; t < local_nthreads; ++t) futures.emplace_back(std::async(std::launch::async, [&] { size_t i = curr_image.fetch_add(1); while (i < integration.size()) { Scale(integration[i]); i = curr_image.fetch_add(1); } })); for (auto &f: futures) f.get(); } RejectCollapsedScales(integration); }