Jungfraujoch/image_analysis/WriteReflections.cpp

// SPDX-FileCopyrightText: 2025 Paul Scherrer Institute
// SPDX-License-Identifier: GPL-3.0-only

#include "WriteReflections.h"
#include "scale_merge/Merge.h"
#include "scale_merge/HKLKey.h"
#include "scale_merge/TwinningAnalysis.h"
#include "bragg_integration/SystematicAbsence.h"
#include "../common/ParallelFor.h"

#include <algorithm>
#include <cmath>
#include <cstdio>
#include <map>
#include <set>
#include <tuple>
#include <fstream>
#include <iomanip>
#include <sstream>
#include <stdexcept>
#include <ctime>
#include <chrono>

#include <gemmi/mtz.hpp>

#include "../common/GitInfo.h"

namespace {

/// Current date in ISO-8601 (YYYY-MM-DD) for the _audit block.
std::string CurrentDateISO() {
    auto now = std::chrono::system_clock::now();
    auto t   = std::chrono::system_clock::to_time_t(now);
    std::tm tm{};
#ifdef _WIN32
    gmtime_s(&tm, &t);
#else
    gmtime_r(&t, &tm);
#endif
    char buf[32];
    std::strftime(buf, sizeof(buf), "%Y-%m-%d", &tm);
    return buf;
}

/// Format a double with given decimal places; returns "?" for non-finite.
/// snprintf rather than an ostringstream: the reflection loop below calls this twelve times per
/// reflection, and building a stream (and its locale) per call dominated the time spent writing a
/// merged file. Same digits - both go through the C locale's %.*f.
std::string Fmt(double val, int decimals = 4) {
    if (!std::isfinite(val))
        return "?";
    char buf[512];
    const int n = std::snprintf(buf, sizeof(buf), "%.*f", decimals, val);
    return std::string(buf, n);
}

/// Quote a CIF string value; returns "?" for empty.
std::string CifStr(const std::string& s) {
    if (s.empty())
        return "?";
    // If it contains spaces or special chars, single-quote it
    if (s.find(' ') != std::string::npos ||
        s.find('\'') != std::string::npos ||
        s.find('#') != std::string::npos)
        return "'" + s + "'";
    return s;
}

// One output row per reflection in the standard CCP4 anomalous layout: the merged mean (IMEAN / F)
// plus the two Bijvoet mates (I(+)/I(-), F(+)/F(-)). The merge keeps the two mates as separate rows
// (I+ under the ASU representative hkl, I- under -hkl); this collapses them into one row so the MTZ
// and SHELX writers share one row list. has_anom is set false when NO reflection carries an anomalous
// split (e.g. the stills path) - callers then omit the +/- columns.
struct MergedOutRow {
    int h = 0, k = 0, l = 0;
    float Imean = NAN, sImean = NAN, Ip = NAN, sIp = NAN, Im = NAN, sIm = NAN;
    float Fmean = NAN, sFmean = NAN, Fp = NAN, sFp = NAN, Fm = NAN, sFm = NAN;
    int rfree = 0;
};

std::vector<MergedOutRow> BuildMergedRows(const std::vector<MergedReflection> &reflections,
                                          const DiffractionExperiment &experiment,
                                          bool &has_anom) {
    std::vector<MergedOutRow> out_rows;
    has_anom = true;

    if (experiment.GetScalingSettings().GetMergeFriedel()) {
        // Friedel-merged: IMEAN is the already-merged intensity (r.I). I(+)/I(-) are carried verbatim
        // from the Bijvoet split the merge kept (rotation always does; scaled non-anomalously), so a weak
        // anomalous signal is preserved without reprocessing. A reflection with only one mate, or a
        // centric, gets a missing value (NaN) for the absent hand. When NO reflection has an anomalous
        // split (e.g. the stills path, which does not compute one) the anomalous columns are omitted.
        has_anom = std::any_of(reflections.begin(), reflections.end(),
            [](const MergedReflection& r){ return std::isfinite(r.I_plus) || std::isfinite(r.I_minus); });
        out_rows.reserve(reflections.size());
        for (const auto& r : reflections)
            out_rows.push_back({r.h, r.k, r.l, r.I, r.sigma, r.I_plus, r.sigma_plus, r.I_minus,
                                r.sigma_minus, r.F, r.sigmaF, r.F_plus, r.sigmaF_plus, r.F_minus,
                                r.sigmaF_minus, r.rfree_flag ? 1 : 0});
    } else {
        // Anomalous: group the two mates by their (shared) Friedel-merged ASU representative, then form
        // IMEAN / F as their inverse-variance Friedel mean. A single generator gives both the group key
        // (its hkl, identical for +hkl and -hkl) and which mate this row is (.plus).
        const HKLKeyGenerator key_gen(false, experiment.GetSpaceGroupNumber().value_or(1));
        struct AnomRow {
            int h = 0, k = 0, l = 0;
            float Ip = NAN, sIp = NAN, Im = NAN, sIm = NAN;
            float Fp = NAN, sFp = NAN, Fm = NAN, sFm = NAN;
            int rfree = 0;
        };
        std::map<std::tuple<int, int, int>, AnomRow> rows;
        for (const auto& r : reflections) {
            const HKLKey key = key_gen(r);
            AnomRow& row = rows[{key.h, key.k, key.l}];
            row.h = key.h; row.k = key.k; row.l = key.l;
            row.rfree = r.rfree_flag ? 1 : 0;
            if (key.plus) { row.Ip = r.I; row.sIp = r.sigma; row.Fp = r.F; row.sFp = r.sigmaF; }
            else          { row.Im = r.I; row.sIm = r.sigma; row.Fm = r.F; row.sFm = r.sigmaF; }
        }

        // Friedel-mean of the two mates by inverse variance (the single mate, if only one was measured).
        const auto combine = [](float a, float sa, float b, float sb, float& val, float& sig) {
            const bool ok_a = std::isfinite(a) && sa > 0.0f;
            const bool ok_b = std::isfinite(b) && sb > 0.0f;
            if (ok_a && ok_b) {
                const double wa = 1.0 / (static_cast<double>(sa) * sa);
                const double wb = 1.0 / (static_cast<double>(sb) * sb);
                val = static_cast<float>((wa * a + wb * b) / (wa + wb));
                sig = static_cast<float>(1.0 / std::sqrt(wa + wb));
            } else if (ok_a) { val = a; sig = sa; }
            else if (ok_b)   { val = b; sig = sb; }
            else             { val = NAN; sig = NAN; }
        };

        out_rows.reserve(rows.size());
        for (const auto& [hkl, row] : rows) {
            float i_mean, sig_i_mean, f_mean, sig_f_mean;
            combine(row.Ip, row.sIp, row.Im, row.sIm, i_mean, sig_i_mean);
            combine(row.Fp, row.sFp, row.Fm, row.sFm, f_mean, sig_f_mean);
            out_rows.push_back({row.h, row.k, row.l, i_mean, sig_i_mean, row.Ip, row.sIp, row.Im,
                                row.sIm, f_mean, sig_f_mean, row.Fp, row.sFp, row.Fm, row.sFm, row.rfree});
        }
    }
    return out_rows;
}

} // namespace


void WriteMmcifReflections(const std::vector<MergedReflection> &reflections,
                           const UnitCell &unitCell,
                           const DiffractionExperiment &experiment,
                           const MergeStatistics &statistics,
                           const ErrorModelReport &error_model,
                           const TwinningAnalysisResult &twinning,
                           const std::string &filename,
                           size_t nthreads) {

    std::ofstream out(filename);
    if (!out)
        throw std::runtime_error("WriteMmcifReflections: cannot open " + filename);

    out << std::fixed;

    // ---------- data block ----------
    out << "data_sample" << "\n";
    out << "#\n";

    // ---------- _audit ----------
    out << "_audit.revision_id     1\n";
    out << "_audit.creation_date   " << CurrentDateISO() << "\n";
    out << "_audit.update_record   'Initial release'\n";
    out << "#\n";

    // ---------- _software ----------
    out << "_software.name         'Rugnux'\n";
    out << "_software.version      " << CifStr(jfjoch_version()) << "\n";
    out << "_software.classification 'data reduction'\n";
    out << "#\n";

    // ---------- _cell ----------
    out << "_cell.length_a     " << Fmt(unitCell.a, 3) << "\n";
    out << "_cell.length_b     " << Fmt(unitCell.b, 3) << "\n";
    out << "_cell.length_c     " << Fmt(unitCell.c, 3) << "\n";
    out << "_cell.angle_alpha  " << Fmt(unitCell.alpha, 2) << "\n";
    out << "_cell.angle_beta   " << Fmt(unitCell.beta, 2) << "\n";
    out << "_cell.angle_gamma  " << Fmt(unitCell.gamma, 2) << "\n";

    auto *sg = gemmi::find_spacegroup_by_number(experiment.GetSpaceGroupNumber().value_or(1));
    if (sg == nullptr)
        throw std::runtime_error("WriteMmcifReflections: invalid space group number");

    // ---------- _symmetry ----------
    out << "_symmetry.space_group_name_H-M  " << CifStr(sg->hm) << "\n";
    out << "_symmetry.Int_Tables_number      " << sg->number << "\n";
    out << "#\n";

    // ---------- _diffrn_source / _diffrn_detector ----------
    if (!experiment.GetSourceName().empty())
        out << "_diffrn_source.pdbx_synchrotron_site  " << CifStr(experiment.GetSourceName()) << "\n";

    if (!experiment.GetInstrumentName().empty())
        out << "_diffrn_source.pdbx_synchrotron_beamline  " << CifStr(experiment.GetInstrumentName()) << "\n";

    out << "_diffrn_radiation_wavelength.wavelength  " << Fmt(experiment.GetWavelength_A(), 5) << "\n";
    out << "_diffrn_detector.detector  " << CifStr(experiment.GetDetectorDescription()) << "\n";
    // Detector geometry actually used for integration (refined, when geometry refinement ran - the rotation
    // two-pass or the stills global refinement update it on experiment_ before the written pass). jfjoch_
    // local-data-name items: feedback of the distance / beam centre the data was reduced with.
    out << "_diffrn_detector.jfjoch_distance_mm       " << Fmt(experiment.GetDetectorDistance_mm(), 4) << "\n";
    out << "_diffrn_detector.jfjoch_beam_center_x_pxl " << Fmt(experiment.GetBeamX_pxl(), 2) << "\n";
    out << "_diffrn_detector.jfjoch_beam_center_y_pxl " << Fmt(experiment.GetBeamY_pxl(), 2) << "\n";
    out << "#\n";

    // ---------- merging statistics (_reflns overall + _reflns_shell loop) ----------
    // cc_half and r_meas are stored as fractions (0-1), which is the mmCIF convention. ISa (the
    // Diederichs asymptotic I/sigma, 1/b of the a*sigma^2 + (b*I)^2 error model) and the twinning
    // indicators below have no standard mmCIF item. They are written under the "jfjoch" reserved
    // prefix (_reflns.jfjoch_*), the IUCr-sanctioned local-data-name extension for private items -
    // NOT the "pdbx_" prefix, which is owned by the wwPDB PDBx/mmCIF dictionary and must not label
    // items that dictionary does not define. (The other pdbx_ items here are genuine PDBx items.)
    const auto mult = [](const MergeStatisticsShell &s) {
        return s.unique_reflections > 0 ? static_cast<double>(s.total_observations) / s.unique_reflections : 0.0; };
    const auto compl_pct = [](const MergeStatisticsShell &s) {
        return s.possible_unique_reflections > 0
               ? 100.0 * static_cast<double>(s.unique_reflections) / s.possible_unique_reflections : 0.0; };
    if (!statistics.shells.empty()) {
        const auto &ov = statistics.overall;
        // Anomalous signal-to-noise (SigAno) is written only when an anomalous split was made, so a
        // non-anomalous merge keeps its previous stats block / shell-loop columns unchanged.
        const bool has_anom = std::isfinite(ov.abs_diff_over_sigma_anomalous);
        out << "_reflns.d_resolution_high         " << Fmt(ov.d_min, 2) << "\n";
        out << "_reflns.d_resolution_low          " << Fmt(ov.d_max, 2) << "\n";
        out << "_reflns.number_obs                " << ov.unique_reflections << "\n";
        out << "_reflns.pdbx_number_measured_all  " << ov.total_observations << "\n";
        out << "_reflns.pdbx_redundancy           " << Fmt(mult(ov), 2) << "\n";
        out << "_reflns.percent_possible_obs      " << Fmt(compl_pct(ov), 1) << "\n";
        out << "_reflns.pdbx_netI_over_sigmaI     " << Fmt(ov.mean_i_over_sigma, 2) << "\n";
        out << "_reflns.pdbx_Rrim_I_all           " << Fmt(ov.r_meas, 4) << "\n";
        out << "_reflns.pdbx_CC_half              " << Fmt(ov.cc_half, 4) << "\n";
        if (has_anom)
            out << "_reflns.pdbx_absDiff_over_sigma_anomalous  " << Fmt(ov.abs_diff_over_sigma_anomalous, 3)
                << "   # SigAno = <|dano|>/<sigma(dano)>\n";
        // ISa in XDS's sense: the whole-range 1/sqrt(a*b) of the error model below, so this item can
        // be read straight against a CORRECT.LP. The strong-reflection asymptote - a tier XDS does not
        // have, and always the more optimistic of the two - is written separately rather than here.
        out << "_reflns.jfjoch_diffrn_ISa             " << CifStr(error_model.isa)
            << "   # 1/sqrt(a*b), the XDS convention\n";
        if (!error_model.isa_asymptotic.empty())
            out << "_reflns.jfjoch_diffrn_ISa_asymptotic  " << CifStr(error_model.isa_asymptotic)
                << "   # strong-reflection asymptote (Diederichs); rotation path only\n";
        if (!error_model.a.empty())
            out << "_reflns.jfjoch_error_model_a          " << CifStr(error_model.a)
                << "   # sigma^2 = a*(sigma0^2 + b*I^2), XDS convention\n";
        if (!error_model.b.empty())
            out << "_reflns.jfjoch_error_model_b          " << CifStr(error_model.b) << "\n";
        // Dataset-wide isotropic Wilson B-factor estimate (standard PDBx item), analogous to XDS's
        // "WILSON LINE ... B=". Emitted only when the log-linear fit succeeded.
        if (std::isfinite(statistics.wilson_b) && statistics.wilson_b > 0.0)
            out << "_reflns.B_iso_Wilson_estimate     " << Fmt(statistics.wilson_b, 2) << "\n";
        // Twinning indicators (no standard mmCIF item; same jfjoch local prefix as ISa above).
        if (twinning.l_test_pairs > 0) {
            out << "_reflns.jfjoch_L_test_mean_abs_L      " << Fmt(twinning.mean_abs_l, 3)
                << "   # Padilla-Yeates <|L|> (untwinned 0.500, perfect twin 0.375)\n";
            out << "_reflns.jfjoch_L_test_mean_L_squared  " << Fmt(twinning.mean_l_squared, 3)
                << "   # <L^2> (untwinned 0.333, perfect twin 0.200)\n";
        }
        if (twinning.moment_reflections > 0)
            out << "_reflns.jfjoch_second_moment_I        " << Fmt(twinning.second_moment, 3)
                << "   # <I^2>/<I>^2 (untwinned 2.00, perfect twin 1.50)\n";
        // Radiation-damage monitor (rotation): the relative Debye-Waller B change from the first to the last
        // frame (A^2). A large magnitude flags a dose-dependent resolution-scale change = radiation damage;
        // positive is the typical direction (high-resolution intensity fades with dose). No standard mmCIF item.
        if (std::isfinite(statistics.radiation_damage_delta_b))
            out << "_reflns.jfjoch_radiation_damage_relative_B  " << Fmt(statistics.radiation_damage_delta_b, 2)
                << "   # relative-B first->last over the run (A^2); + = high-res fades with dose\n";
        // Diffraction anisotropy. The eigen-decomposition of the anisotropy tensor has standard PDBx
        // items; the eigenvalues there must be non-negative, and only the deviatoric part of the tensor
        // is determined at all (its isotropic part is degenerate with the overall scale), so they are
        // written relative to the weakest direction - eigenvalue_3 is 0 by construction and
        // eigenvalue_1 is the anisotropic deltaB. The eigenvectors are in the PDB orthogonalisation
        // convention, which is the one gemmi (and hence rugnux) uses throughout.
        //
        // The directional diffraction LIMITS are deliberately NOT written as
        // _reflns.pdbx_aniso_diffraction_limit_*: the dictionary defines those as the semi-axes of an
        // ellipsoid fitted to a diffraction cut-off surface, which is a different construction from the
        // one below and one rugnux does not perform - it cuts nothing on a directional criterion. They
        // go under the jfjoch local prefix with their own definition instead.
        const auto &an = statistics.anisotropy;
        if (an.n_reflections > 0 && an.n_cells > 0 && std::isfinite(an.delta_b)) {
            out << "_reflns.pdbx_orthogonalization_convention  pdb\n";
            for (int i = 0; i < 3; ++i) {
                out << "_reflns.pdbx_aniso_B_tensor_eigenvalue_" << (i + 1) << "  "
                    << Fmt(an.eigenvalue[i] - an.eigenvalue[2], 2) << "\n";
                for (int j = 0; j < 3; ++j)
                    out << "_reflns.pdbx_aniso_B_tensor_eigenvector_" << (i + 1) << "_ortho[" << (j + 1)
                        << "]  " << Fmt(an.eigenvector[i][j], 4) << "\n";
            }
            out << "_reflns.jfjoch_aniso_delta_B          " << Fmt(an.delta_b, 2)
                << "   # range of the principal components (A^2), fitted on intensities\n";
            if (std::isfinite(an.delta_b_linear))
                out << "_reflns.jfjoch_aniso_delta_B_linear   " << Fmt(an.delta_b_linear, 2)
                    << "   # deltaB implied by the s^2 slope alone: what a Debye-Waller B accounts for\n";
            out << "_reflns.jfjoch_aniso_shape            " << AnisotropyShapeCode(an.shape)
                << "   # resolution signature of the directional deficit\n";
            if (std::isfinite(an.floor))
                out << "_reflns.jfjoch_aniso_floor            " << Fmt(an.floor, 3)
                    << "   # deltaB this data set's own systematic error could manufacture (A^2)\n";
            if (std::isfinite(an.significance))
                out << "_reflns.jfjoch_aniso_significance     " << Fmt(an.significance, 2)
                    << "   # deltaB(linear) / floor\n";
            out << "_reflns.jfjoch_aniso_verdict          " << AnisotropyVerdictCode(an.verdict)
                << "   # DETECTED / NOT_DETECTED / CANNOT_DETERMINE, at deltaB(linear)/floor > 3.5\n";
            for (int i = 0; i < 3; ++i)
                if (std::isfinite(an.d_min_axis[i]))
                    out << "_reflns.jfjoch_aniso_d_min_" << (i + 1) << "          "
                        << Fmt(an.d_min_axis[i], 2)
                        << "   # <I/sigma(I)> = 2 in a 20 deg cone about eigenvector " << (i + 1)
                        << (an.d_min_censored[i] ? "; at the edge of the measured data, so a bound" : "")
                        << "\n";
        }
        out << "#\n";

        // Per-batch relative-B curve (the radiation-damage monitor, rotation): one relative Debye-Waller B
        // per rotation-range batch, measured before any correction. rotation_start_deg = id * batch_deg.
        if (!statistics.radiation_damage_b_batch.empty()) {
            out << "loop_\n";
            out << "_jfjoch_radiation_damage_batch.id\n";
            out << "_jfjoch_radiation_damage_batch.rotation_start_deg\n";
            out << "_jfjoch_radiation_damage_batch.relative_B\n";
            for (size_t i = 0; i < statistics.radiation_damage_b_batch.size(); ++i)
                out << "  " << (i + 1) << "  "
                    << Fmt(static_cast<double>(i) * statistics.radiation_damage_batch_deg, 1) << "  "
                    << Fmt(statistics.radiation_damage_b_batch[i], 2) << "\n";
            out << "#\n";
        }

        out << "loop_\n";
        out << "_reflns_shell.d_res_high\n";
        out << "_reflns_shell.d_res_low\n";
        out << "_reflns_shell.number_measured_obs\n";
        out << "_reflns_shell.number_unique_obs\n";
        out << "_reflns_shell.pdbx_redundancy\n";
        out << "_reflns_shell.percent_possible_obs\n";
        out << "_reflns_shell.meanI_over_sigI_obs\n";
        out << "_reflns_shell.pdbx_Rrim_I_all\n";
        out << "_reflns_shell.pdbx_CC_half\n";
        if (has_anom)
            out << "_reflns_shell.pdbx_absDiff_over_sigma_anomalous\n";
        for (const auto &s : statistics.shells) {
            if (s.unique_reflections == 0)
                continue;
            out << Fmt(s.d_min, 2) << " " << Fmt(s.d_max, 2) << " "
                << s.total_observations << " " << s.unique_reflections << " "
                << Fmt(mult(s), 2) << " " << Fmt(compl_pct(s), 1) << " "
                << Fmt(s.mean_i_over_sigma, 2) << " " << Fmt(s.r_meas, 4) << " " << Fmt(s.cc_half, 4);
            if (has_anom)
                out << " " << Fmt(s.abs_diff_over_sigma_anomalous, 3);
            out << "\n";
        }
        out << "#\n";
    }

    // ---------- _refln loop ----------
    out << "loop_\n";
    out << "_refln.index_h\n";
    out << "_refln.index_k\n";
    out << "_refln.index_l\n";
    out << "_refln.intensity_meas\n";
    out << "_refln.intensity_sigma\n";
    out << "_refln.pdbx_I_plus\n";
    out << "_refln.pdbx_I_plus_sigma\n";
    out << "_refln.pdbx_I_minus\n";
    out << "_refln.pdbx_I_minus_sigma\n";
    out << "_refln.F_meas_au\n";
    out << "_refln.F_meas_sigma_au\n";
    out << "_refln.pdbx_F_plus\n";
    out << "_refln.pdbx_F_plus_sigma\n";
    out << "_refln.pdbx_F_minus\n";
    out << "_refln.pdbx_F_minus_sigma\n";
    out << "_refln.status_free\n";
    out << "_refln.status\n";

    // One row per unique reflection, twelve formatted floats each - tens of megabytes on a crowded
    // crystal, and the largest single-threaded stretch left in a run. Nothing about a row depends on
    // any other, so each worker formats its own block into its own string and the blocks go to the
    // file in order. The columns are written exactly as the stream wrote them: the same "%.4f" (or
    // "?" where the value is not finite), right-aligned in the same width.
    {
        const size_t nrow = reflections.size();
        const size_t nw = std::max<size_t>(nthreads, 1);
        const int nch = static_cast<int>(ThreadsForWork(nrow, nw, 4096));
        std::vector<std::string> block(nch);
        ParallelChunks(nch, nw, [&](int tlo, int thi) {
            for (int t = tlo; t < thi; ++t) {
                const size_t lo = nrow * t / nch, hi = nrow * (t + 1) / nch;
                std::string &s = block[t];
                s.reserve((hi - lo) * 208);
                const auto column = [&s](const std::string &v, size_t width) {
                    if (v.size() < width) s.append(width - v.size(), ' ');
                    s.append(v);
                    s.push_back(' ');
                };
                for (size_t i = lo; i < hi; ++i) {
                    const auto &r = reflections[i];
                    column(std::to_string(r.h), 5);
                    column(std::to_string(r.k), 5);
                    column(std::to_string(r.l), 5);
                    column(Fmt(r.I, 4), 14);
                    column(Fmt(r.sigma, 4), 14);
                    column(Fmt(r.I_plus, 4), 14);
                    column(Fmt(r.sigma_plus, 4), 14);
                    column(Fmt(r.I_minus, 4), 14);
                    column(Fmt(r.sigma_minus, 4), 14);
                    column(Fmt(r.F, 4), 14);
                    column(Fmt(r.sigmaF, 4), 14);
                    column(Fmt(r.F_plus, 4), 14);
                    column(Fmt(r.sigmaF_plus, 4), 14);
                    column(Fmt(r.F_minus, 4), 14);
                    column(Fmt(r.sigmaF_minus, 4), 14);
                    s.push_back(r.rfree_flag ? '1' : '0');
                    s.append(" o\n");   // 'o' = observed
                }
            }
        });
        for (const std::string &s : block)
            out.write(s.data(), static_cast<std::streamsize>(s.size()));
    }

    out << "#\n";
    out << "# End of reflections\n";
    out.close();
}

void WriteMtzReflections(const std::vector<MergedReflection> &reflections,
                         const UnitCell &unitCell,
                         const DiffractionExperiment &experiment,
                         const std::string &filename) {
    gemmi::Mtz mtz;

    // Optional but recommended metadata
    mtz.spacegroup = gemmi::find_spacegroup_by_number(
        experiment.GetSpaceGroupNumber().value_or(1));
    mtz.set_cell_for_all(unitCell);

    // Producing-software provenance in the MTZ header (title + HISTORY, the CCP4 convention).
    mtz.title = "Rugnux merged reflections";
    mtz.history.push_back("From Rugnux " + jfjoch_version() + ", data reduction");

    // Add dataset
    gemmi::Mtz::Dataset& ds = mtz.add_dataset("native");
    ds.crystal_name = experiment.GetSampleName();
    ds.wavelength = experiment.GetWavelength_A();

    const int dataset_id = ds.id;

    // One row per reflection in the CCP4 anomalous layout (IMEAN + I(+)/I(-), and the same split for
    // the French-Wilson amplitude), which aimless / ctruncate / mtz2sca / ANODE read directly.
    bool has_anom = true;
    const std::vector<MergedOutRow> out_rows = BuildMergedRows(reflections, experiment, has_anom);

    mtz.add_column("H", 'H', dataset_id, -1, false);
    mtz.add_column("K", 'H', dataset_id, -1, false);
    mtz.add_column("L", 'H', dataset_id, -1, false);
    mtz.add_column("IMEAN", 'J', dataset_id, -1, false);
    mtz.add_column("SIGIMEAN", 'Q', dataset_id, -1, false);
    if (has_anom) {
        mtz.add_column("I(+)", 'K', dataset_id, -1, false);
        mtz.add_column("SIGI(+)", 'M', dataset_id, -1, false);
        mtz.add_column("I(-)", 'K', dataset_id, -1, false);
        mtz.add_column("SIGI(-)", 'M', dataset_id, -1, false);
    }
    mtz.add_column("F", 'F', dataset_id, -1, false);       // French-Wilson amplitude
    mtz.add_column("SIGF", 'Q', dataset_id, -1, false);
    if (has_anom) {
        mtz.add_column("F(+)", 'G', dataset_id, -1, false);
        mtz.add_column("SIGF(+)", 'L', dataset_id, -1, false);
        mtz.add_column("F(-)", 'G', dataset_id, -1, false);
        mtz.add_column("SIGF(-)", 'L', dataset_id, -1, false);
    }
    mtz.add_column("FreeR_flag", 'I', dataset_id, -1, false);

    mtz.nreflections = static_cast<int>(out_rows.size());
    mtz.data.reserve(out_rows.size() * (has_anom ? 16 : 8));
    for (const auto& row : out_rows) {
        mtz.data.push_back(static_cast<float>(row.h));
        mtz.data.push_back(static_cast<float>(row.k));
        mtz.data.push_back(static_cast<float>(row.l));
        mtz.data.push_back(row.Imean);
        mtz.data.push_back(row.sImean);
        if (has_anom) {
            mtz.data.push_back(row.Ip);
            mtz.data.push_back(row.sIp);
            mtz.data.push_back(row.Im);
            mtz.data.push_back(row.sIm);
        }
        mtz.data.push_back(row.Fmean);
        mtz.data.push_back(row.sFmean);
        if (has_anom) {
            mtz.data.push_back(row.Fp);
            mtz.data.push_back(row.sFp);
            mtz.data.push_back(row.Fm);
            mtz.data.push_back(row.sFm);
        }
        mtz.data.push_back(static_cast<float>(row.rfree));
    }
    mtz.write_to_file(filename);
}

void WriteShelxHklReflections(const std::vector<MergedReflection> &reflections,
                              const DiffractionExperiment &experiment,
                              const std::string &filename,
                              size_t nthreads) {
    bool has_anom = true;
    const std::vector<MergedOutRow> rows = BuildMergedRows(reflections, experiment, has_anom);

    // SHELX HKLF 4 (SHELXC / ANODE input): fixed FORMAT(3I4,2F8.2), one record per reflection as
    // h k l I sigma(I). The Bijvoet mates are written separately - I(+) at +hkl, I(-) at -hkl - so the
    // anomalous differences survive; a reflection with no anomalous split is written once as its mean.
    // Intensities are put on a common scale so the largest value fits the F8.2 field (the absolute scale
    // is irrelevant to SHELXC / ANODE, which use only ratios); I and sigma share the scale, so the
    // anomalous signal is untouched. The file ends with a 0 0 0 terminator record.
    const auto usable = [](float v, float s) { return std::isfinite(v) && std::isfinite(s) && s > 0.0f; };

    double max_abs = 0.0;
    for (const auto& r : rows) {
        if (usable(r.Ip, r.sIp)) max_abs = std::max({max_abs, std::fabs(double(r.Ip)), double(r.sIp)});
        if (usable(r.Im, r.sIm)) max_abs = std::max({max_abs, std::fabs(double(r.Im)), double(r.sIm)});
        if (!usable(r.Ip, r.sIp) && !usable(r.Im, r.sIm) && usable(r.Imean, r.sImean))
            max_abs = std::max({max_abs, std::fabs(double(r.Imean)), double(r.sImean)});
    }
    const double scale = (std::isfinite(max_abs) && max_abs > 0.0) ? 9999.0 / max_abs : 1.0;

    std::ofstream out(filename);
    if (!out)
        throw std::runtime_error("WriteShelxHklReflections: cannot open " + filename);
    // Up to two records per reflection, five formatted numbers each. Built in parallel into per-worker
    // blocks and handed to the file in order, exactly as the mmCIF rows are; "%.2f" right-aligned in
    // the fixed field is what `fixed` + `setprecision(2)` + `setw` made the stream write.
    const auto column = [](std::string &s, const std::string &v, size_t width) {
        if (v.size() < width) s.append(width - v.size(), ' ');
        s.append(v);
    };
    const auto num2 = [](double v) {
        char b[64];
        const int n = std::snprintf(b, sizeof b, "%.2f", v);
        return std::string(b, static_cast<size_t>(std::clamp(n, 0, static_cast<int>(sizeof b) - 1)));
    };
    const auto emit = [&column, &num2, scale](std::string &s, int h, int k, int l, float I, float sigma) {
        column(s, std::to_string(h), 4);
        column(s, std::to_string(k), 4);
        column(s, std::to_string(l), 4);
        column(s, num2(scale * I), 8);
        column(s, num2(scale * sigma), 8);
        s.push_back('\n');
    };
    {
        const size_t nrow = rows.size();
        const size_t nw = std::max<size_t>(nthreads, 1);
        const int nch = static_cast<int>(ThreadsForWork(nrow, nw, 4096));
        std::vector<std::string> block(nch);
        ParallelChunks(nch, nw, [&](int tlo, int thi) {
            for (int t = tlo; t < thi; ++t) {
                const size_t lo = nrow * t / nch, hi = nrow * (t + 1) / nch;
                std::string &s = block[t];
                s.reserve((hi - lo) * 2 * 29);
                for (size_t i = lo; i < hi; ++i) {
                    const auto &r = rows[i];
                    const bool plus = usable(r.Ip, r.sIp);
                    const bool minus = usable(r.Im, r.sIm);
                    if (plus)  emit(s, r.h, r.k, r.l, r.Ip, r.sIp);
                    if (minus) emit(s, -r.h, -r.k, -r.l, r.Im, r.sIm);
                    if (!plus && !minus && usable(r.Imean, r.sImean))
                        emit(s, r.h, r.k, r.l, r.Imean, r.sImean);
                }
            }
        });
        for (const std::string &s : block)
            out.write(s.data(), static_cast<std::streamsize>(s.size()));
    }
    std::string tail;
    emit(tail, 0, 0, 0, 0.0f, 0.0f);   // HKLF-4 end-of-data marker
    out.write(tail.data(), static_cast<std::streamsize>(tail.size()));
    out.close();
}

namespace {

// The detector position an observation is written at: a reflection too weak to have a measured
// centroid still has a predicted one.
float DetectorX(const Reflection &r) { return std::isfinite(r.observed_x) ? r.observed_x : r.predicted_x; }
float DetectorY(const Reflection &r) { return std::isfinite(r.observed_y) ? r.observed_y : r.predicted_y; }

// Sum each rocking event into one full observation. A rotation reflection is integrated image by
// image, so it arrives here as a run of partials over consecutive frames; the run is cut where the
// 3D combine cuts it - same raw hkl, frames no further apart than MAX_FRAME_GAP - so the exported
// file and rugnux's own merge see exactly the same events.
// The parts are added, plainly, with their variances in quadrature, which is what every other
// rotation program writes as a full. Nothing is divided by the partiality: FRACTIONCALC carries the
// summed rocking-curve fraction, and an event the sweep cut short says so there rather than being
// scaled up or dropped here.
// The metadata a full carries is the partiality-weighted mean of its parts - the centroid of the
// rocking curve, which is what XD/YD/ZD mean in an XDS file and what a scale model downstream reads
// these columns for. An intensity weighting is the other candidate and it does not survive weak
// data: the parts of a weak reflection scatter about zero, so on the crystals this was measured on
// 8-41% of events have parts summing to zero or less and 10-21% of the intensity-weighted centroids
// fall outside the event's own frame range. Partialities are the rocking curve's own weights and are
// positive by construction.
// min_partiality is the combine's own floor on the assembled full (--min-partiality, default 0.02,
// 0 = off). An event that caught a thousandth of its rocking curve is not a measurement of that
// reflection - rugnux does not merge one either - and writing it as a full hands the reading program
// a whole observation whose intensity is noise and whose sigma is small, so it is weighted heavily.
// On a crystal whose rocking curves span twenty frames those events are 7% of the file and cost
// POINTLESS the point group. Everything above the floor is written with its honest FRACTIONCALC,
// truncated edge-of-sweep events included, for the reader to cut where it wants.
std::vector<Reflection> SumRockingEvents(const std::vector<IntegrationOutcome> &outcomes,
                                         double min_partiality) {
    constexpr float MAX_FRAME_GAP = 2.0f;   // == RotationScaleMerge's: what makes one rocking event

    // The sort key travels with the part instead of being read back through the pointer, the way the
    // merge's own ingest sort carries it (RotationScaleMerge's SortKey): there are millions of parts
    // and an indirect compare is a cache miss on every one of them. The keys are the same values in
    // the same order, so introsort makes the same comparisons and the same swaps and leaves the same
    // order - which matters, because two parts can genuinely share (h,k,l) and image_number and the
    // event sums below are floating point.
    struct Part {
        int32_t h, k, l;
        float image_number;
        const Reflection *r;
    };
    std::vector<Part> parts;
    size_t n_parts = 0;
    for (const auto &outcome : outcomes)
        n_parts += outcome.reflections.size();
    parts.reserve(n_parts);
    for (const auto &outcome : outcomes)
        for (const auto &r : outcome.reflections)
            parts.push_back({r.h, r.k, r.l, r.image_number, &r});
    std::sort(parts.begin(), parts.end(), [](const Part &a, const Part &b) {
        return std::tie(a.h, a.k, a.l, a.image_number) < std::tie(b.h, b.k, b.l, b.image_number);
    });

    std::vector<Reflection> fulls;
    for (size_t i = 0; i < parts.size(); ) {
        size_t j = i + 1;
        while (j < parts.size() && parts[j].h == parts[i].h && parts[j].k == parts[i].k
               && parts[j].l == parts[i].l
               && parts[j].image_number - parts[j - 1].image_number <= MAX_FRAME_GAP)
            ++j;

        double sum_p = 0.0, sum_I = 0.0, sum_var = 0.0, sum_var_bkg = 0.0;
        double p_rlp = 0.0, p_frame = 0.0, p_x = 0.0, p_y = 0.0, p_delta_phi = 0.0, p_zeta = 0.0,
               p_bkg = 0.0;
        for (size_t m = i; m < j; ++m) {
            const Reflection &r = *parts[m].r;
            const double p = r.partiality;
            sum_p += p;
            sum_I += static_cast<double>(r.I) * r.rlp;
            sum_var += static_cast<double>(r.sigma) * r.sigma * r.rlp * r.rlp;
            sum_var_bkg += static_cast<double>(r.var_bkg) * r.rlp * r.rlp;
            p_rlp += p * r.rlp;
            p_frame += p * r.image_number;
            p_x += p * DetectorX(r);
            p_y += p * DetectorY(r);
            p_delta_phi += p * r.delta_phi_deg;
            p_zeta += p * r.zeta;
            p_bkg += p * r.bkg;
        }
        Reflection full = *parts[i].r;
        i = j;
        if (sum_p < min_partiality)
            continue;

        // The Lorentz-polarization factor is applied by the writer, which multiplies I by rlp, so
        // divide the event's own factor back out of the sums here. LP is the same geometry for every
        // part of one event to a median 2e-4, so the file's I/LP is still the raw count sum.
        full.rlp = static_cast<float>(p_rlp / sum_p);
        full.I = static_cast<float>(sum_I / full.rlp);
        full.sigma = static_cast<float>(std::sqrt(sum_var) / full.rlp);
        full.var_bkg = static_cast<float>(sum_var_bkg / (static_cast<double>(full.rlp) * full.rlp));
        full.partiality = static_cast<float>(sum_p);
        full.image_number = static_cast<float>(p_frame / sum_p);
        full.observed_x = static_cast<float>(p_x / sum_p);
        full.observed_y = static_cast<float>(p_y / sum_p);
        full.delta_phi_deg = static_cast<float>(p_delta_phi / sum_p);
        full.zeta = static_cast<float>(p_zeta / sum_p);
        full.bkg = static_cast<float>(p_bkg / sum_p);
        fulls.push_back(full);
    }
    return fulls;
}

} // namespace

void WriteUnmergedMtzReflections(const std::vector<IntegrationOutcome> &outcomes,
                                 const UnitCell &unitCell,
                                 const DiffractionExperiment &experiment,
                                 bool sum_partials,
                                 const std::string &filename) {
    gemmi::Mtz mtz;
    mtz.spacegroup = gemmi::find_spacegroup_by_number(experiment.GetSpaceGroupNumber().value_or(1));
    mtz.set_cell_for_all(unitCell);
    mtz.title = "Rugnux unmerged observations";
    mtz.history.push_back("From Rugnux " + jfjoch_version() + ", data reduction");
    mtz.add_base();                 // the HKL_base dataset and the H K L columns
    gemmi::Mtz::Dataset &ds = mtz.add_dataset("unmerged");
    ds.crystal_name = experiment.GetSampleName();
    ds.wavelength = experiment.GetWavelength_A();

    // Every data column belongs to HKL_base and only the batches carry a dataset id, as in a
    // POINTLESS file. Down to FLAG this is POINTLESS's own column set; the four after it are what
    // rugnux measures beyond it - the offset of the reflection from the centre of its rocking curve,
    // the Lorentz geometry of that curve, and the background that was subtracted.
    mtz.add_column("M/ISYM", 'Y', 0, -1, false);
    mtz.add_column("BATCH", 'B', 0, -1, false);
    mtz.add_column("I", 'J', 0, -1, false);
    mtz.add_column("SIGI", 'Q', 0, -1, false);
    mtz.add_column("FRACTIONCALC", 'R', 0, -1, false);
    mtz.add_column("XDET", 'R', 0, -1, false);
    mtz.add_column("YDET", 'R', 0, -1, false);
    mtz.add_column("ROT", 'R', 0, -1, false);
    mtz.add_column("LP", 'R', 0, -1, false);
    mtz.add_column("FLAG", 'I', 0, -1, false);
    mtz.add_column("DELPHI", 'R', 0, -1, false);
    mtz.add_column("ZETA", 'R', 0, -1, false);
    mtz.add_column("BGMEAN", 'R', 0, -1, false);
    mtz.add_column("BGVAR", 'R', 0, -1, false);

    const auto gon = experiment.GetGoniometer();
    // A scanning goniometer means rugnux integrated a rocking curve image by image, so each
    // observation is one PART of a reflection unless the parts are summed here; on a still each is a
    // whole measurement either way, and consecutive stills are different crystals, so there is
    // nothing to sum there. Which of the two the file holds has to be declared in two places, because
    // that is where POINTLESS and AIMLESS look for it: the batch header's data type, and the M flag
    // that M/ISYM packs as 256*M + ISYM. Told nothing, they take each partial for a whole reflection
    // and neither the symmetry determination nor the scaling survives it.
    const bool scanning = gon && gon->IsScanning();
    const bool partials = scanning && !sum_partials;
    const float wedge_deg = gon ? gon->GetWedge_deg() : 0.0f;
    const auto phi_start_deg = [&](float image_number) {
        return gon ? gon->GetAngle_deg(image_number) : 0.0f;
    };

    // H K L are the ASU indices and M/ISYM says which symmetry operation (and which Friedel hand) got
    // them there, so the index the reflection was actually measured at is recoverable - that is the
    // crystal-frame information careless scales on, and what makes the file unmerged rather than a
    // merge waiting to happen.
    // I and SIGI are the integrated intensity with the Lorentz-polarization factor applied and
    // nothing else, which is what IOBS means in every unmerged format (LP records the factor, so the
    // raw counts are I/LP). LP is geometry, not a scale, and a program that reads this file has no
    // way to recover it. The partiality is NOT divided out - that is a scale, FRACTIONCALC carries
    // it, and every program this file is for wants to handle it its own way.
    gemmi::UnmergedHklMover hkl_mover(mtz.spacegroup);
    std::set<int> batch_numbers;

    // Lattice-centring absences are integrated on purpose - prediction runs in P so the space-group
    // search can confirm or disprove the centring - but they are not written here. POINTLESS reads
    // the interstitial nodes, takes the lattice for primitive and demotes the space group, and they
    // roughly halve AIMLESS's <I/sigma>. Screw and glide absences ARE written: they are the evidence
    // the space group was chosen on, so a program reading this file can check that choice, and
    // removing them turns its test into an assumption. XDS and DIALS draw the line in the same place.
    const char centering = mtz.spacegroup ? mtz.spacegroup->hm[0] : 'P';

    const auto add_row = [&](const Reflection &r) {
        if (systematic_absence(r.h, r.k, r.l, centering))
            return;
        std::array<int, 3> hkl{r.h, r.k, r.l};
        const int isym = hkl_mover.move_to_asu(hkl);
        // A summed full's image_number is its rocking-curve centroid, so this is the batch the
        // reflection is centred on - which is what a batch means for a full everywhere else.
        const int batch = 1 + static_cast<int>(std::lround(r.image_number));
        batch_numbers.insert(batch);
        mtz.data.push_back(static_cast<float>(hkl[0]));
        mtz.data.push_back(static_cast<float>(hkl[1]));
        mtz.data.push_back(static_cast<float>(hkl[2]));
        mtz.data.push_back(static_cast<float>((partials ? 256 : 0) + isym));
        mtz.data.push_back(static_cast<float>(batch));
        mtz.data.push_back(r.I * r.rlp);
        mtz.data.push_back(r.sigma * r.rlp);
        mtz.data.push_back(r.partiality);
        mtz.data.push_back(DetectorX(r));
        mtz.data.push_back(DetectorY(r));
        mtz.data.push_back(phi_start_deg(r.image_number) + wedge_deg / 2.0f);
        mtz.data.push_back(r.rlp);
        mtz.data.push_back(0.0f);            // FLAG: nothing here is a rejected observation
        mtz.data.push_back(r.delta_phi_deg);
        mtz.data.push_back(r.zeta);
        mtz.data.push_back(r.bkg);
        mtz.data.push_back(r.var_bkg);
    };
    if (scanning && sum_partials) {
        for (const auto &r : SumRockingEvents(outcomes,
                                              experiment.GetScalingSettings().GetMinPartiality()))
            add_row(r);
    } else {
        for (const auto &outcome : outcomes)
            for (const auto &r : outcome.reflections)
                add_row(r);
    }
    mtz.nreflections = static_cast<int>(mtz.data.size() / mtz.columns.size());

    // The batch header's orientation matrix is the crystal at rotation angle zero - each batch's own
    // PHISTT is applied on top of it - but the lattice stored with an outcome is the crystal as it
    // stood on that image. Turn the first indexed one back by its own angle to get the orientation of
    // the sweep, which is the one matrix POINTLESS also writes into every batch.
    std::optional<CrystalLattice> lattice_at_zero;
    std::optional<float> mosaicity_deg;
    for (const auto &outcome : outcomes) {
        if (outcome.reflections.empty() || outcome.latt.CalcVolume() <= 1.0f)
            continue;
        const float mid_deg = phi_start_deg(outcome.reflections.front().image_number) + wedge_deg / 2.0f;
        lattice_at_zero = gon ? outcome.latt.Multiply(gon->GetTransformationAngle(mid_deg)) : outcome.latt;
        mosaicity_deg = outcome.mosaicity_deg;
        break;
    }

    // The batch header is written in the "Cambridge" frame - z along the principal rotation axis, x
    // along the beam - while the jfjoch lab frame has the beam along +z, so the two are related by a
    // rotation. These three lab-frame vectors are the Cambridge axes; a lab vector's components in
    // that frame are its dot products with them. A still has no rotation axis, and any axis across
    // the beam then defines the frame just as consistently.
    // The axis is NEGATED: rugnux turns an observation made at angle phi back to phi = 0 by rotating
    // it by +phi about the goniometer axis, so the crystal itself turns by -phi about it, while the
    // MTZ batch header's scan axis is the one a batch's own increasing PHI turns the crystal about.
    const Coord beam = experiment.GetDiffractionGeometry().GetScatteringVector().Normalize();
    const Coord z_cam = gon ? -gon->GetAxis().Normalize() : Coord(0, 1, 0);
    const Coord y_cam = (z_cam % beam).Normalize();
    const Coord x_cam = (y_cam % z_cam).Normalize();

    gemmi::Mtz::Batch batch;
    batch.title = "Rugnux";
    batch.axes.emplace_back("PHI");
    batch.set_dataset_id(ds.id);
    batch.ints[12] = 1;   // ncryst
    batch.ints[14] = partials ? 1 : 2;   // ldtype: oscillation data (2D spots) / area detector (3D)
    batch.ints[15] = 1;   // jsaxs: the goniostat scan axis
    batch.ints[17] = 1;   // ngonax
    batch.ints[19] = 1;   // ndet
    batch.set_cell(unitCell);
    if (lattice_at_zero) {
        // Orientation matrix U, built from the reciprocal axes and stored column by column in
        // Cambridge components, as gemmi's XDS_ASCII converter builds it (gemmi/xds2mtz.hpp).
        const Coord ar = lattice_at_zero->Astar().Normalize();
        const Coord cr = (ar % lattice_at_zero->Bstar()).Normalize();
        const Coord u[3] = {ar, cr % ar, cr};
        for (int i = 0; i < 3; i++) {
            batch.floats[6 + 3 * i] = u[i] * x_cam;
            batch.floats[7 + 3 * i] = u[i] * y_cam;
            batch.floats[8 + 3 * i] = u[i] * z_cam;
        }
    }
    batch.floats[21] = mosaicity_deg.value_or(0.0f);   // crydat(0), the reflecting range
    batch.floats[40] = 1.0f;    // scanax = [0, 0, 1]: the rotation axis IS z in the Cambridge frame
    batch.floats[47] = wedge_deg;
    batch.floats[61] = 1.0f;    // e1 = scanax, the only goniostat axis
    batch.floats[80] = -1.0f;   // idealised source vector, antiparallel to the beam
    batch.floats[83] = -(beam * x_cam);   // s0, the source vector of the geometry as it really stands
    batch.floats[84] = -(beam * y_cam);
    batch.floats[85] = -(beam * z_cam);
    batch.set_wavelength(experiment.GetWavelength_A());
    batch.floats[111] = experiment.GetDetectorDistance_mm();
    batch.floats[113] = 1.0f;                                             // detector limits, in pixels
    batch.floats[114] = static_cast<float>(experiment.GetXPixelsNum());
    batch.floats[115] = 1.0f;
    batch.floats[116] = static_cast<float>(experiment.GetYPixelsNum());

    for (const int number : batch_numbers) {
        batch.number = number;
        batch.floats[36] = phi_start_deg(static_cast<float>(number - 1));   // phistt
        batch.floats[37] = batch.floats[36] + wedge_deg;                    // phiend
        mtz.batches.push_back(batch);
    }

    mtz.sort(5);   // by H K L M/ISYM BATCH, the order POINTLESS leaves an unmerged file in
    mtz.write_to_file(filename);
}

void WriteReflections(const std::vector<MergedReflection> &reflections,
                      const UnitCell &unitCell,
                      const DiffractionExperiment &experiment,
                      const MergeStatistics &statistics,
                      const ErrorModelReport &error_model,
                      const TwinningAnalysisResult &twinning,
                      const std::string &filename,
                      size_t nthreads) {
    // Write an MTZ, an mmCIF and a SHELX HKLF-4 .hkl - each has its uses downstream (MTZ for the CCP4 /
    // phenix reflection tools, mmCIF for deposition and as the self-describing native format, HKLF-4 as
    // the SHELXC / ANODE substructure-solution input).
    WriteMtzReflections(reflections, unitCell, experiment, filename + ".mtz");
    WriteMmcifReflections(reflections, unitCell, experiment, statistics, error_model, twinning,
                          filename + ".cif", nthreads);
    WriteShelxHklReflections(reflections, experiment, filename + ".hkl", nthreads);
}