Jungfraujoch/image_analysis/scale_merge/ErrorModel.cpp

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#include "ErrorModel.h"

#include <algorithm>
#include <cmath>
#include <functional>
#include <future>

#include "../../common/ParallelFor.h"

ErrorModelFit FitErrorModel(const std::vector<ErrorModelSample> &pool, std::vector<ErrorModelBinned> &smp,
                            size_t nthreads) {
    constexpr int n_bins = ERROR_MODEL_BINS;
    ErrorModelFit fit;
    if (pool.size() < static_cast<size_t>(8 * n_bins))
        return fit;

    // The rank key is computed once, here, and carried with the sample: a key recomputed inside the
    // comparator can round differently at different inlined call sites, and nth_element then sees an
    // inconsistent order.
    smp.resize(pool.size());
    ParallelChunks(static_cast<int>(pool.size()), ThreadsForWork(pool.size(), nthreads), [&](int lo, int hi) {
        for (int i = lo; i < hi; ++i)
            smp[i] = {pool[i].I2 / pool[i].s2, pool[i].s2, pool[i].I2, pool[i].dev2, 0.0};
    });

    // Equal-count bins, each boundary put in place with nth_element; the split runs down the middle so
    // each level halves the range it works on. Total order, so which of two equal keys lands in which bin
    // is a property of the samples, not of the order they arrived in. The two halves of a split are
    // disjoint ranges, so they can run side by side while the range is still worth a thread.
    const size_t per = smp.size() / n_bins;
    const auto by_snr = [](const ErrorModelBinned &a, const ErrorModelBinned &b) {
        if (a.snr2 != b.snr2) return a.snr2 < b.snr2;
        if (a.s2 != b.s2) return a.s2 < b.s2;
        if (a.I2 != b.I2) return a.I2 < b.I2;
        return a.dev2 < b.dev2;
    };
    constexpr size_t SPLIT_MIN_PARALLEL = 1u << 17;
    const std::function<void(size_t, size_t, int, int, int)> split =
            [&](size_t lo, size_t hi, int b0, int b1, int depth) {
                if (b0 >= b1) return;
                const int mid = (b0 + b1) / 2;
                const size_t k = static_cast<size_t>(mid) * per;
                std::nth_element(smp.begin() + lo, smp.begin() + k, smp.begin() + hi, by_snr);
                if (depth > 0 && hi - lo > SPLIT_MIN_PARALLEL) {
                    auto left = std::async(std::launch::async,
                                           [&, lo, k, b0, mid, depth] { split(lo, k, b0, mid, depth - 1); });
                    split(k, hi, mid + 1, b1, depth - 1);
                    left.get();
                } else {
                    split(lo, k, b0, mid, 0);
                    split(k, hi, mid + 1, b1, 0);
                }
            };
    split(0, smp.size(), 1, n_bins, nthreads > 1 ? 3 : 0);
    auto bin_lo = [&](int bin) { return static_cast<size_t>(bin) * per; };
    auto bin_hi = [&](int bin) { return bin == n_bins - 1 ? smp.size() : static_cast<size_t>(bin + 1) * per; };

    // b is identified only if the strongest bin reaches where b*<I> can outgrow the counting term: when
    // fewer reflections are strong than one bin holds, that bin sits at I/sigma ~ 1 and a two-term fit
    // hands b the bins' own noise instead (measured: b = 5.6, ISa 0.5, on a crystal XDS gives 6.1). Then
    // fit a alone and leave b at zero. Over the rotation battery the two crystals this fires on sit at
    // (I/sigma)^2 0.22 and 0.84 while the next is 31.7, so the threshold is not delicate.
    {
        const auto top_mid = smp.begin() + (bin_lo(n_bins - 1) + bin_hi(n_bins - 1)) / 2;
        std::nth_element(smp.begin() + bin_lo(n_bins - 1), top_mid, smp.end(), by_snr);
        fit.b_measured = top_mid->snr2 > ERROR_MODEL_B_LEVER_MIN;
    }

    std::vector<double> bs2(n_bins), bI2(n_bins), bd2(n_bins);
    double a = 1.0, b2 = 0.0;
    for (int iter = 0; iter < 30; ++iter) {
        // Per bin: the terms of var = a*s2 + b^2*I2, each divided by the current model's variance, and
        // the median normalised squared deviation, expressed as the sum it stands for. Reordering inside
        // a bin does not change which samples it holds. One bin per task, so the result does not depend
        // on threads.
        ParallelChunks(n_bins, ThreadsForWork(smp.size(), nthreads), [&](int blo, int bhi) {
            for (int bin = blo; bin < bhi; ++bin) {
                double s = 0.0, I = 0.0;
                for (size_t i = bin_lo(bin); i < bin_hi(bin); ++i) {
                    auto &x = smp[i];
                    const double v = a * x.s2 + b2 * x.I2;
                    s += x.s2 / v; I += x.I2 / v;
                    x.z2 = x.dev2 / v;
                }
                const size_t n = bin_hi(bin) - bin_lo(bin);
                const auto mid = smp.begin() + bin_lo(bin) + n / 2;
                std::nth_element(smp.begin() + bin_lo(bin), mid, smp.begin() + bin_hi(bin),
                                 [](const ErrorModelBinned &p, const ErrorModelBinned &q) { return p.z2 < q.z2; });
                bs2[bin] = s; bI2[bin] = I; bd2[bin] = mid->z2 / ERROR_MODEL_CHI2_1_MEDIAN * static_cast<double>(n);
            }
        });

        if (!ErrorModelUpdate(bs2, bI2, bd2, a, b2, fit))
            break;
    }
    return fit;
}

bool ErrorModelUpdate(const std::vector<double> &bs2, const std::vector<double> &bI2, const std::vector<double> &bd2,
                      double &a, double &b2, ErrorModelFit &fit) {
    const int n_bins = static_cast<int>(bs2.size());
    // Every bin weighs the same in RELATIVE terms, so the weak bins still constrain a.
    double Ass = 0, AsI = 0, AII = 0, Bs = 0, BI = 0;
    for (int bin = 0; bin < n_bins; ++bin) {
        if (!(bd2[bin] > 0.0)) continue;
        const double w = 1.0 / (bd2[bin] * bd2[bin]);
        Ass += w * bs2[bin] * bs2[bin]; AsI += w * bs2[bin] * bI2[bin]; AII += w * bI2[bin] * bI2[bin];
        Bs += w * bs2[bin] * bd2[bin]; BI += w * bI2[bin] * bd2[bin];
    }
    const double det = Ass * AII - AsI * AsI;
    double a_new, b2_new;
    if (!fit.b_measured) {
        if (!(Ass > 0.0)) return false;
        a_new = std::clamp(Bs / Ass, 0.25, 100.0);
        b2_new = 0.0;
    } else {
        if (!(det > 1e-10 * Ass * AII)) return false;
        const double a_fit = (Bs * AII - BI * AsI) / det;
        const double b2_fit = (Ass * BI - AsI * Bs) / det;
        a_new = std::clamp(a_fit, 0.25, 100.0);
        b2_new = std::max(b2_fit, 0.0);
        // Leverage is not enough: b^2 can have it and still come out at zero within its own error,
        // and 1/b then reads the noise in b as an I/sigma. The standard error of b^2 comes from the
        // bins' own scatter about the fitted line; this only decides what is printed.
        double chi = 0.0;
        for (int bin = 0; bin < n_bins; ++bin) {
            if (!(bd2[bin] > 0.0)) continue;
            const double r = (bd2[bin] - a_fit * bs2[bin] - b2_fit * bI2[bin]) / bd2[bin];
            chi += r * r;
        }
        fit.b_resolved = b2_fit >= 2.0 * std::sqrt(chi / (n_bins - 2) * Ass / det);
    }
    const bool settled = std::fabs(a_new - a) <= 1e-4 * a && std::fabs(b2_new - b2) <= 1e-4 * b2;
    a = a_new;
    b2 = b2_new;
    fit.active = true;
    fit.a = a;
    fit.b2 = b2;
    return !settled;
}