Jungfraujoch/rugnux/RugnuxDefaults.cpp

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

#include "RugnuxDefaults.h"

namespace {
    // Smoothing range for the per-frame scale G on rotation data (XDS DELPHI-like), in degrees.
    constexpr double SMOOTH_G_DEG = 5.0;
    // Per-observation outlier rejection for the rotation combine, in sigma.
    constexpr double REJECT_OUTLIERS_NSIGMA = 6.0;
}

void ApplyRugnuxExperimentDefaults(DiffractionExperiment &experiment) {
    // The Lp correction the integrator applies to every reflection. Without it the intensities carry an
    // azimuthal, intensity-proportional modulation (~1.3x at 2 A for a 1 A beam) that symmetry mates do
    // NOT share, because they sit at the same 2-theta but a different azimuth - which is exactly the
    // "unequal intensities forced together" signature the space-group search vetoes as pseudo-symmetry.
    // Only where the file stated none: a miniCBF or d*TREK header says what its source was, and a
    // laboratory tube there says unpolarized.
    if (!experiment.GetPolarizationFactor().has_value())
        experiment.PolarizationFactor(0.99);

    // The background ring's radial curvature correction: auto, applied per image where the ice score
    // sees a smooth ring. The library default stays off (the broker keeps it off); offline, over ice
    // sets and clean controls, auto was a clear gain where it fired (smooth ice: CC to the model +0.015,
    // R shell-scaled -0.019 on one set) and bit-identical where it did not, while forcing it on
    // everywhere cost a clean set 0.008 in CC to the model.
    BraggIntegrationSettings bis = experiment.GetBraggIntegrationSettings();
    bis.BackgroundRadialCorrection(std::nullopt);
    experiment.ImportBraggIntegrationSettings(bis);
}

void ClearStoredCrystal(DiffractionExperiment &experiment) {
    experiment.SpaceGroupNumber(std::nullopt);
    experiment.SetUnitCell(std::nullopt);
}

ScalingSettings RugnuxDefaultScalingSettings(bool rotation) {
    ScalingSettings s;

    // Refit the per-frame scale on the combined fulls. Rotation only - it is what lifts ISa there, and
    // there is no combine on the stills path.
    s.ScaleFulls(rotation);
    s.SmoothGDegrees(rotation ? SMOOTH_G_DEG : 0.0);

    // Drop edge-of-sweep fulls whose rocking curve was captured less than this. 0.7 rather than 0.5 also
    // strips the partiality-extrapolated fulls that dominate the intensity second moment on weakly
    // diffracting crystals, without which the de-novo space-group search is starved by the error-model
    // I/sigma floor and falls back to P1.
    s.MinCapturedFraction(rotation ? 0.7 : 0.0);

    // Capture-aware systematic sigma: down-weights the over-extrapolated under-captured fulls.
    s.CaptureUncertaintyCoeff(rotation ? 1.0 : 0.0);

    // A single un-rejected artifact wrecks the intensity-correlation and second-moment statistics the
    // space-group and twinning tests are built on.
    s.OutlierRejectNsigma(rotation ? REJECT_OUTLIERS_NSIGMA : 0.0);

    // Run the de-novo space-group search a second time on a merge of only the well-measured
    // observations and keep whichever found more symmetry. It cannot lose symmetry, so an imperfect cut
    // only means the second opinion contributes nothing.
    s.SearchMinZeta(rotation ? 0.85 : 0.0);

    return s;
}

bool RugnuxRotationData(const DiffractionExperiment &experiment) {
    const auto gonio = experiment.GetGoniometer();
    return gonio.has_value() && gonio->IsScanning();
}

SpotFindingSettings RugnuxDefaultSpotFinding(bool rotation) {
    SpotFindingSettings s;
    s.enable = true;
    s.indexing = true;
    s.adaptive_threshold = true;
    // The high-resolution limit stays unset - as far as the detector reaches - for rotation as well as
    // stills. Rotation used to keep 1.5 A on the strength of an indexing-rate measurement, but over the
    // 33-crystal battery that limit changes nothing on 29 crystals, changes no space-group decision at
    // all, and on the crystals where it does bite it is the LIMIT that is worse: the one crystal that
    // loses appreciable indexing rate without it (99.5 -> 94.2%) comes back with better R_meas, better
    // high-resolution CC1/2 and better ISa. Fewer frames, better data.
    s.high_resolution_limit = std::nullopt;
    s.min_pix_per_spot = rotation ? std::optional<int64_t>(2) : std::nullopt;
    return s;
}

void ApplyRugnuxIntegrationRadii(DiffractionExperiment &experiment, bool rotation) {
    if (rotation)
        return;
    // Stills spots span a range of crystal orientations captured in a single shot, so they land
    // wider on the detector than the r1=4 monochromatic-rotation default assumes. A larger signal
    // box lets the profile-fit integrator capture the whole spot while its profile weighting keeps
    // the extra background from adding noise (a plain box-sum degrades with it). Measured R-free
    // gains on serial stills.
    //
    // r3 = 14 rather than 12: the reported sigma carries the ring mean's own error as
    // (dI/dbkg)^2 * bkg/n_ring, and the ring only holds 244 pixels at r3 = 12 against the
    // rotation default's 408, so that term is a larger share of the variance here than
    // anywhere else. 14 takes the ring to about 410 pixels. What normally stops a ring being
    // widened is crowding - a neighbour inside the annulus is excluded from it - and stills
    // barely crowd: under a percent of stills reflections have any neighbour within 13 px,
    // against most of them on rotation.
    BraggIntegrationSettings bis = experiment.GetBraggIntegrationSettings();
    bis.R1(6.0f).R2(8.0f).R3(14.0f);
    experiment.ImportBraggIntegrationSettings(bis);
}

bool RugnuxDetectIceRings(std::optional<bool> file_detect_ice_rings, bool rotation) {
    return file_detect_ice_rings.value_or(rotation);
}