Jungfraujoch/viewer/widgets/PowderCalibrationWidget.cpp

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#include "PowderCalibrationWidget.h"
#include <QPushButton>
#include <QGridLayout>
#include <QLabel>
#include "../../common/JFJochMath.h"

#include "../image_analysis/geom_refinement/AssignSpotsToRings.h"
#include "../image_analysis/geom_refinement/Calibrants.h"

PowderCalibrationWidget::PowderCalibrationWidget(QWidget *parent) : QWidget(parent) {
    auto layout = new QVBoxLayout(this);

    calibrantCombo = new QComboBox(this);
    updateCalibrantList();

    // How a whole-dataset run measures the rings. The two buttons below always work from the spots of
    // the image on screen, so this only takes effect for "Analyze dataset".
    methodCombo = new QComboBox(this);
    methodCombo->addItem("Rings (summed profile)", static_cast<int>(CalibrationMethod::Rings));
    methodCombo->addItem("Spots (pooled spot lists)", static_cast<int>(CalibrationMethod::Spots));
    methodCombo->setToolTip("How \"Analyze dataset\" measures the powder rings: rings sums the "
                            "(q x azimuth) azimuthal profile over every image and fits the ring arcs in it; "
                            "spots pools the found spots and fits those.");

    // The detector tilt is a free parameter of every one of these fits. Unticking it holds rot1/rot2
    // where the geometry already has them - what a calibration handed to a program with no way to
    // express a tilted detector (XDS) needs. It applies to the two buttons and to "Analyze dataset".
    refineTiltCheck = new QCheckBox("Refine detector tilt", this);
    refineTiltCheck->setChecked(true);
    refineTiltCheck->setToolTip("Fit the detector tilt (PONI rot1/rot2) together with the beam centre "
                                "and the distance. Untick to hold the tilt where it is and fit only the "
                                "beam centre and the distance - for a calibration that will be given to "
                                "a program which cannot express a tilted detector, such as XDS.");

    auto findBeamCenterButton = new QPushButton("Guess detector calibration", this);
    connect(findBeamCenterButton, &QPushButton::clicked,this, &PowderCalibrationWidget::findBeamCenterClicked);

    auto optimizeBeamCenterButton = new QPushButton("Refine detector calibration", this);
    connect(optimizeBeamCenterButton, &QPushButton::clicked,this, &PowderCalibrationWidget::optimizeBeamCenterClicked);

    auto calibrantRingsButton = new QPushButton("Display calibrant rings", this);
    connect(calibrantRingsButton, &QPushButton::clicked, this, [this]() {
        QVector<float> d_rings;
        for (float q : GetCalibrantRings())
            d_rings.append(2 * PI / q);
        emit ringsFromCalibration(d_rings);
    });

    auto refine_row = new QGridLayout();
    refine_row->setSpacing(12);
    refine_row->addWidget(new QLabel("Calibrant:"),0,0);
    refine_row->addWidget(calibrantCombo,0,1);
    refine_row->addWidget(findBeamCenterButton,1, 0);
    refine_row->addWidget(optimizeBeamCenterButton,1, 1);

    refine_row->addWidget(calibrantRingsButton,2, 0);

    refine_row->addWidget(refineTiltCheck,2, 1);

    refine_row->addWidget(new QLabel("Dataset method:"),3,0);
    refine_row->addWidget(methodCombo,3,1);

    auto hint = new QLabel("The two buttons fit the image on screen; \"Analyze dataset\" fits the whole "
                           "run and writes a .poni.", this);
    hint->setWordWrap(true);
    hint->setStyleSheet("color: gray;");

    layout->addLayout(refine_row);
    layout->addWidget(hint);
    setLayout(layout);
}

std::vector<float> PowderCalibrationWidget::GetCalibrantRings() const {
    // The combo lists the shared calibrant table (in its order), then the current sample's own cell,
    // which is not a powder standard but is what a single-crystal image's spots actually sit on.
    const int idx = calibrantCombo->currentIndex();
    const auto &table = Calibrants();
    if (idx >= 0 && idx < static_cast<int>(table.size()))
        return CalibrantRings(table[idx].name);
    if (sample_cell) {
        // With the group where the dataset has one: the absences then come from the symmetry rather
        // than from a bare P-lattice assumption, and a centred cell's list no longer opens with a
        // reflection that is not there - which would scale the whole calibration by the ratio between
        // that ring and the first real one. Same call the CLI makes.
        if (sample_sg)
            return CalculateXtalRings(sample_cell.value(), *sample_sg);
        return CalculateXtalRings(sample_cell.value());
    }
    return CalibrantRings(table.front().name);
}

CalibrationSelection PowderCalibrationWidget::Selection() const {
    return {calibrantCombo->currentText(), GetCalibrantRings(),
            static_cast<CalibrationMethod>(methodCombo->currentData().toInt()),
            refineTiltCheck->isChecked()};
}

void PowderCalibrationWidget::updateCalibrantList() {
    calibrantCombo->clear();

    for (const auto &c : Calibrants())
        calibrantCombo->addItem(QString::fromStdString(c.name));
    if (sample_cell)
        calibrantCombo->addItem(QString("Current sample (%1 %2 %3 %4 %5 %6)")
            .arg(QString::number(sample_cell->a, 'f', 1))
            .arg(QString::number(sample_cell->b, 'f', 1))
            .arg(QString::number(sample_cell->c, 'f', 1))
            .arg(QString::number(sample_cell->alpha, 'f', 1))
            .arg(QString::number(sample_cell->beta, 'f', 1))
            .arg(QString::number(sample_cell->gamma, 'f', 1)));
    calibrantCombo->setCurrentIndex(0);
}

void PowderCalibrationWidget::loadImage(std::shared_ptr<const JFJochReaderImage> image) {
    if (image) {
        sample_cell = image->Dataset().experiment.GetUnitCell();
        sample_sg = image->Dataset().experiment.GetGemmiSpaceGroup();
    }
    updateCalibrantList();
}

void PowderCalibrationWidget::findBeamCenterClicked() {
    const std::vector<float> rings = GetCalibrantRings();
    emit findBeamCenter(QVector<float>(rings.begin(), rings.end()), true, refineTiltCheck->isChecked());
}

void PowderCalibrationWidget::optimizeBeamCenterClicked() {
    const std::vector<float> rings = GetCalibrantRings();
    emit findBeamCenter(QVector<float>(rings.begin(), rings.end()), false, refineTiltCheck->isChecked());
}