Jungfraujoch/rugnux/ModelScaling.cpp

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

#include "ModelScaling.h"

#include <algorithm>
#include <cmath>
#include <vector>

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

namespace {

// R-factor of the current parameters over the fitted reflections. This is what the grid is
// selected on, and it is the quantity the scale exists to make small.
double RFactor(const gemmi::Scaling<float> &scaling) {
    double num = 0, den = 0;
    for (const auto &p : scaling.points) {
        num += std::fabs(p.fobs - scaling.compute_value(p));
        den += p.fobs;
    }
    return den > 0 ? num / den : 1.0;
}

}  // namespace

// Following the phenix bulk-solvent and scaling procedure: k_sol and b_sol by a grid search, with
// the overall scale and the anisotropic B refitted at every grid point - Afonine, Grosse-Kunstleve
// & Adams, Acta Cryst. D61, 850-855, 2005, which searches b_sol over 10-80 A^2 in steps of 5.
// The fit is unweighted, as in both phenix and Refmac (Murshudov, Skubak, Lebedev, Pannu, Steiner,
// Nicholls, Winn, Long & Vagin, Acta Cryst. D67, 355-367, 2011, eq. 11). The physical range and the
// starting values are those of Fokine & Urzhumtsev, Acta Cryst. D58, 1387-1392, 2002.
//
// The point of the grid is that k_sol and b_sol cannot leave the physical box: gemmi's own
// fit_parameters() is an unbounded Levenberg-Marquardt, and on this corpus it reached b_sol of
// 1707 A^2 - a solvent term switched off in all but the lowest-resolution shell. Here the solvent
// pair is held fixed at each grid point and only the overall scale and the symmetry-constrained
// anisotropic B are refined, which is the well-conditioned half of the problem and is left to
// gemmi's solver rather than reimplemented.
//
// Every grid point is its own fit: fit_isotropic_b_approximately() sets k_overall and b_star from the
// data and the point's solvent pair alone, so a point does not depend on the one fitted before it, and
// the points run in parallel, each chunk on its own copy of `scaling`. The winner is then read off in
// grid order with the serial rule (lowest finite R, the first on a tie), so the answer is the serial
// loop's bit for bit. The one exception is fit_isotropic_b_approximately() finding five or fewer
// reflections to fit on - it then returns without setting anything and a point WOULD start from where
// the previous one ended - so there the grid is walked in order, on `scaling` itself, as it always was.
ModelScaleReport FitModelScale(gemmi::Scaling<float> &scaling, ModelScaleBox box, size_t nthreads) {
    ModelScaleReport report;
    report.n_points = static_cast<int>(scaling.points.size());
    if (scaling.points.size() < 20)
        return report;

    const bool had_solvent = scaling.use_solvent;
    scaling.fix_k_sol = true;      // the grid owns the solvent pair; the solver never sees it
    scaling.fix_b_sol = true;

    // The reflections fit_isotropic_b_approximately() fits on (its own filter).
    int n_isotropic = 0;
    for (const auto &p : scaling.points)
        if (!(p.fobs < 1 || p.fobs < p.sigma))
            ++n_isotropic;
    const bool independent = n_isotropic > 5;

    double best_r = -1, best_k_sol = 0.35, best_b_sol = 46.0, best_k_overall = 1.0;
    gemmi::SMat33<double> best_b_star{0, 0, 0, 0, 0, 0};

    struct PointFit { double k_sol, b_sol, r = NAN, k_overall = 1.0; gemmi::SMat33<double> b_star{0, 0, 0, 0, 0, 0}; };
    auto fit_point = [](gemmi::Scaling<float> &s, PointFit &pf) {
        s.k_sol = pf.k_sol;
        s.b_sol = pf.b_sol;
        s.fit_isotropic_b_approximately();   // a fresh starting point for this solvent pair
        s.fit_parameters();                  // k_overall + anisotropic B only
        pf.r = RFactor(s);
        pf.k_overall = s.k_overall;
        pf.b_star = s.b_star;
    };
    auto try_points = [&](std::vector<PointFit> &pts) {
        if (independent)
            ParallelChunks(static_cast<int>(pts.size()), nthreads, [&](int lo, int hi) {
                gemmi::Scaling<float> local = scaling;
                for (int i = lo; i < hi; ++i)
                    fit_point(local, pts[i]);
            });
        else
            for (auto &pf : pts)
                fit_point(scaling, pf);
        for (const auto &pf : pts) {
            ++report.n_grid;
            // A diverged fit gives r = NaN; latched as best_r it wins every later r < best_r.
            if (std::isfinite(pf.r) && (best_r < 0 || pf.r < best_r)) {
                best_r = pf.r;
                best_k_sol = pf.k_sol;
                best_b_sol = pf.b_sol;
                best_k_overall = pf.k_overall;
                best_b_star = pf.b_star;
            }
        }
    };

    // Coarse pass over the whole box, then one refinement pass around the winner.
    std::vector<PointFit> coarse;
    for (double ks = box.k_lo; ks <= box.k_hi + 1e-9; ks += 0.05)
        for (double bs = box.b_lo; bs <= box.b_hi + 1e-9; bs += 10.0)
            coarse.push_back(PointFit{ks, bs});
    try_points(coarse);
    const double k0 = best_k_sol, b0 = best_b_sol;
    const double k_hi2 = std::min(box.k_hi, k0 + 0.05);
    const double b_hi2 = std::min(box.b_hi, b0 + 10.0);
    std::vector<PointFit> fine;
    for (double ks = std::max(box.k_lo, k0 - 0.05); ks <= k_hi2 + 1e-9; ks += 0.025)
        for (double bs = std::max(box.b_lo, b0 - 10.0); bs <= b_hi2 + 1e-9; bs += 5.0)
            fine.push_back(PointFit{ks, bs});
    try_points(fine);

    scaling.k_sol = best_k_sol;
    scaling.b_sol = best_b_sol;
    scaling.k_overall = best_k_overall;
    scaling.b_star = best_b_star;
    scaling.use_solvent = had_solvent;
    report.r_work_fit = best_r;
    return report;
}