// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include "JFJochMergeStatsWindow.h" #include #include #include #include #include #include #include #include #include #include #include #include #include #include "../charts/JFJochSimpleChartView.h" #include "../widgets/ToolbarIcons.h" namespace { // Per-shell metric value (NaN -> dropped by the chart). Keep in sync with the combo entries. double ShellMetric(const MergeStatisticsShell &s, int metric) { switch (metric) { case 0: return s.cc_half * 100.0; // CC1/2 (%) case 1: return s.r_meas * 100.0; // R-meas (%) case 2: return s.mean_i_over_sigma; // case 3: return s.possible_unique_reflections > 0 // Completeness (%) ? 100.0 * s.unique_reflections / s.possible_unique_reflections : NAN; case 4: return s.unique_reflections > 0 // Multiplicity ? static_cast(s.total_observations) / s.unique_reflections : NAN; case 5: return s.cc_ref * 100.0; // CCref (%) default: return NAN; } } // A big-number "card" for the hero row: large navy value over a small grey caption. QWidget *MakeCard(const QString &value, const QString &caption, QWidget *parent) { auto *card = new QFrame(parent); card->setFrameShape(QFrame::StyledPanel); auto *l = new QVBoxLayout(card); l->setContentsMargins(12, 8, 12, 8); l->setSpacing(0); auto *v = new QLabel(value, card); QFont f = v->font(); f.setPointSizeF(f.pointSizeF() * 2.2); f.setBold(true); v->setFont(f); v->setStyleSheet("color: #1F3A5F;"); v->setAlignment(Qt::AlignCenter); auto *c = new QLabel(caption, card); c->setStyleSheet("color: gray;"); c->setAlignment(Qt::AlignCenter); l->addWidget(v); l->addWidget(c); return card; } } JFJochMergeStatsWindow::JFJochMergeStatsWindow(const QString &title, const MergeStatistics &stats, double isa, bool has_reference, QWidget *parent) : QWidget(parent, Qt::Window), stats_(stats), has_reference_(has_reference) { setWindowTitle("Merge statistics — " + title); setAttribute(Qt::WA_DeleteOnClose); resize(740, 560); auto *layout = new QVBoxLayout(this); // --- Hero row: overall numbers --- const auto &o = stats_.overall; const double completeness = o.possible_unique_reflections > 0 ? 100.0 * o.unique_reflections / o.possible_unique_reflections : NAN; const double multiplicity = o.unique_reflections > 0 ? static_cast(o.total_observations) / o.unique_reflections : NAN; auto pct = [](double v) { return std::isfinite(v) ? QString::number(v, 'f', 1) + "%" : QStringLiteral("—"); }; auto num = [](double v, int d) { return std::isfinite(v) ? QString::number(v, 'f', d) : QStringLiteral("—"); }; auto *hero = new QHBoxLayout(); hero->addWidget(MakeCard(num(isa, 1), "ISa", this)); hero->addWidget(MakeCard(pct(o.cc_half * 100.0), "CC½", this)); hero->addWidget(MakeCard(pct(o.r_meas * 100.0), "R-meas", this)); hero->addWidget(MakeCard(pct(completeness), "Completeness", this)); hero->addWidget(MakeCard(num(multiplicity, 1), "Multiplicity", this)); if (has_reference_) hero->addWidget(MakeCard(pct(o.cc_ref * 100.0), "CCref", this)); layout->addLayout(hero); // --- Controls: plot/table view toggle (icon buttons) + per-resolution metric selector --- auto *row = new QHBoxLayout(); auto *plotBtn = new QToolButton(this); plotBtn->setIcon(ToolbarIcons::linePlot()); plotBtn->setCheckable(true); plotBtn->setChecked(true); plotBtn->setToolTip("Per-resolution plot"); plotBtn->setStyleSheet(ToolbarIcons::buttonStyle()); auto *tableBtn = new QToolButton(this); tableBtn->setIcon(ToolbarIcons::table()); tableBtn->setCheckable(true); tableBtn->setToolTip("Per-shell table"); tableBtn->setStyleSheet(ToolbarIcons::buttonStyle()); auto *viewGroup = new QButtonGroup(this); viewGroup->setExclusive(true); viewGroup->addButton(plotBtn, 0); viewGroup->addButton(tableBtn, 1); row->addWidget(plotBtn); row->addWidget(tableBtn); row->addSpacing(12); metricLabel_ = new QLabel("Metric:", this); row->addWidget(metricLabel_); metric_ = new QComboBox(this); metric_->addItem("CC½ (%)", 0); metric_->addItem("R-meas (%)", 1); metric_->addItem("⟨I/σ⟩", 2); metric_->addItem("Completeness (%)", 3); metric_->addItem("Multiplicity", 4); if (has_reference_) metric_->addItem("CCref (%)", 5); row->addWidget(metric_); row->addStretch(); layout->addLayout(row); // --- Stacked plot / table --- stack_ = new QStackedWidget(this); chart_ = new JFJochSimpleChartView(this); table_ = new QTableWidget(this); table_->setEditTriggers(QAbstractItemView::NoEditTriggers); table_->verticalHeader()->setVisible(false); stack_->addWidget(chart_); // page 0 stack_->addWidget(table_); // page 1 layout->addWidget(stack_, 1); connect(metric_, &QComboBox::currentIndexChanged, this, [this](int) { updatePlot(); }); connect(viewGroup, &QButtonGroup::idClicked, this, [this](int idx) { stack_->setCurrentIndex(idx); metric_->setVisible(idx == 0); // the metric selector + its label only apply to the plot metricLabel_->setVisible(idx == 0); }); buildTable(); updatePlot(); } void JFJochMergeStatsWindow::updatePlot() { const int metric = metric_->currentData().toInt(); std::vector x, y; double dmax = 0.0; x.reserve(stats_.shells.size()); y.reserve(stats_.shells.size()); for (const auto &s: stats_.shells) { x.push_back(s.mean_one_over_d2); const double v = ShellMetric(s, metric); y.push_back(static_cast(v)); if (std::isfinite(v)) dmax = std::max(dmax, v); } chart_->UpdateData(x, y, "Resolution [Å]", metric_->currentText(), true); // Absolute y-axis so positions are comparable: CC1/2 + CCref are 0..100, completeness 0..(>=100), // multiplicity / R-meas / I-sigma start at 0. Show the labels (UpdateData hides them by default). double ymin = 0.0, ymax = 1.0; switch (metric) { case 0: case 5: ymax = 100.0; break; // CC1/2, CCref case 3: ymax = std::max(100.0, dmax * 1.05); break; // Completeness default: ymax = dmax > 0.0 ? dmax * 1.05 : 1.0; break; // R-meas, I/sigma, multiplicity } const auto axes = chart_->chart()->axes(Qt::Vertical); if (!axes.isEmpty()) { if (auto *vax = qobject_cast(axes.first())) { vax->setRange(ymin, ymax); vax->setLabelsVisible(true); } } } void JFJochMergeStatsWindow::buildTable() { QStringList headers{"Res. [Å]", "N_obs", "Unique", "Compl. %", "Mult.", "⟨I/σ⟩", "R-meas %", "CC½ %"}; if (has_reference_) headers << "CCref %"; table_->setColumnCount(headers.size()); table_->setHorizontalHeaderLabels(headers); table_->setRowCount(static_cast(stats_.shells.size()) + 1); // shells + overall auto fillRow = [&](int rowIdx, const MergeStatisticsShell &s, const QString &resLabel) { int c = 0; auto set = [&](const QString &t) { auto *it = new QTableWidgetItem(t); it->setTextAlignment(Qt::AlignRight | Qt::AlignVCenter); // numbers right-aligned table_->setItem(rowIdx, c++, it); }; const double compl_ = s.possible_unique_reflections > 0 ? 100.0 * s.unique_reflections / s.possible_unique_reflections : NAN; const double mult = s.unique_reflections > 0 ? static_cast(s.total_observations) / s.unique_reflections : NAN; set(resLabel); set(QString::number(s.total_observations)); set(QString::number(s.unique_reflections)); set(std::isfinite(compl_) ? QString::number(compl_, 'f', 1) : QStringLiteral("—")); set(std::isfinite(mult) ? QString::number(mult, 'f', 1) : QStringLiteral("—")); set(QString::number(s.mean_i_over_sigma, 'f', 1)); set(QString::number(s.r_meas * 100.0, 'f', 1)); set(QString::number(s.cc_half * 100.0, 'f', 1)); if (has_reference_) set(QString::number(s.cc_ref * 100.0, 'f', 1)); }; int rowIdx = 0; for (const auto &s: stats_.shells) fillRow(rowIdx++, s, QString::number(s.d_min, 'f', 2)); fillRow(rowIdx, stats_.overall, QStringLiteral("Overall")); // Equal-width columns that fill the table (no super-wide last column). table_->horizontalHeader()->setSectionResizeMode(QHeaderView::Stretch); }