complete chart view window with option to select chart from thermo columns

tools/lammps-gui/chartviewer.cpp

@@ -13,18 +13,95 @@
 
 #include "chartviewer.h"
 
+#include <QHBoxLayout>
 #include <QLineSeries>
 #include <QSettings>
+#include <QVBoxLayout>
 
 using namespace QtCharts;
 
-ChartViewer::ChartViewer(QWidget *parent) :
+ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
-    QChartView(parent), last_step(-1), chart(new QChart), series(new QLineSeries),
+    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")), active_chart(-1),
+    filename(_filename)
+{
+    auto *top = new QHBoxLayout;
+    menu->addMenu(file);
+    menu->setSizePolicy(QSizePolicy::Minimum, QSizePolicy::Preferred);
+
+    columns = new QComboBox;
+    top->addWidget(menu);
+    top->addWidget(columns);
+    saveAsAct    = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs);
+    closeAct     = file->addAction("&Close", this, &QWidget::close);
+    auto *layout = new QVBoxLayout;
+    layout->addLayout(top);
+    setLayout(layout);
+
+    connect(columns, SIGNAL(currentIndexChanged(int)), this, SLOT(change_chart(int)));
+    QSettings settings;
+    resize(settings.value("chartx", 500).toInt(), settings.value("charty", 320).toInt());
+}
+
+void ChartWindow::add_chart(const QString &title, int index)
+{
+    auto *chart = new ChartViewer(title, index);
+    layout()->addWidget(chart);
+    columns->addItem(title, index);
+    columns->show();
+    // hide all but the first chart added
+    if (charts.size() > 0) chart->hide();
+    charts.append(chart);
+    active_chart = 0;
+}
+
+void ChartWindow::add_data(int step, double data, int index)
+{
+    for (auto &c : charts)
+        if (c->get_index() == index) c->add_data(step, data);
+}
+
+void ChartWindow::saveAs()
+{
+    if (charts.empty() || (active_chart < 0)) return;
+    QString defaultname = filename + "." + columns->currentText() + ".png";
+    if (filename.isEmpty()) defaultname = columns->currentText() + ".png";
+    QString fileName = QFileDialog::getSaveFileName(this, "Save Chart as Image", defaultname,
+                                                    "Image Files (*.jpg *.png *.bmp *.ppm)");
+    if (!fileName.isEmpty()) {
+        charts[active_chart]->grab().save(fileName);
+    }
+}
+
+void ChartWindow::change_chart(int index)
+{
+    int choice = columns->currentData().toInt();
+    for (auto &c : charts) {
+        if (choice == c->get_index())
+            c->show();
+        else
+            c->hide();
+    }
+}
+
+void ChartWindow::closeEvent(QCloseEvent *event)
+{
+    QSettings settings;
+    if (!isMaximized()) {
+        settings.setValue("chartx", width());
+        settings.setValue("charty", height());
+    }
+    QWidget::closeEvent(event);
+}
+
+/* -------------------------------------------------------------------- */
+
+ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
+    QChartView(parent), last_step(-1), index(_index), chart(new QChart), series(new QLineSeries),
     xaxis(new QValueAxis), yaxis(new QValueAxis)
 {
     chart->legend()->hide();
-    chart->addAxis(xaxis,Qt::AlignBottom);
+    chart->addAxis(xaxis, Qt::AlignBottom);
-    chart->addAxis(yaxis,Qt::AlignLeft);
+    chart->addAxis(yaxis, Qt::AlignLeft);
     chart->addSeries(series);
     series->attachAxis(xaxis);
     series->attachAxis(yaxis);
@@ -33,22 +110,17 @@ ChartViewer::ChartViewer(QWidget *parent) :
     yaxis->setTickCount(5);
     xaxis->setMinorTickCount(5);
     yaxis->setMinorTickCount(5);
+    yaxis->setTitleText(title);
+    series->setName(title);
 
     setRenderHint(QPainter::Antialiasing);
     setChart(chart);
     setRubberBand(QChartView::RectangleRubberBand);
-
-    QSettings settings;
-    resize(settings.value("chartx", 500).toInt(), settings.value("charty", 320).toInt());
 }
 
-void ChartViewer::add_column(const QString &title)
+/* -------------------------------------------------------------------- */
-{
-    yaxis->setTitleText(title);
-    series->setName(title);
-}
 
-void ChartViewer::add_data(int step, int column, double data)
+void ChartViewer::add_data(int step, double data)
 {
     if (last_step < step) {
         last_step = step;
@@ -70,16 +142,6 @@ void ChartViewer::add_data(int step, int column, double data)
     }
 }
 
-void ChartViewer::closeEvent(QCloseEvent *event)
-{
-    QSettings settings;
-    if (!isMaximized()) {
-        settings.setValue("chartx", width());
-        settings.setValue("charty", height());
-    }
-    QChartView::closeEvent(event);
-}
-
 // Local Variables:
 // c-basic-offset: 4
 // End:

tools/lammps-gui/chartviewer.h

@@ -14,23 +14,61 @@
 #ifndef CHARTVIEWER_H
 #define CHARTVIEWER_H
 
+#include <QList>
+#include <QString>
+#include <QWidget>
 #include <QtCharts>
 
-class ChartViewer : public QtCharts::QChartView {
+class QAction;
+class QMenuBar;
+class QMenu;
+class QComboBox;
+class ChartViewer;
+
+class ChartWindow : public QWidget {
     Q_OBJECT
 
 public:
-    ChartViewer(QWidget *parent = nullptr);
+    ChartWindow(const QString &filename, QWidget *parent = nullptr);
-    bool has_columns() const { return last_step >= 0; }
+
-    void add_column(const QString &title);
+    bool has_charts() const { return !charts.isEmpty(); }
-    void add_data(int step, int column, double data);
+    void add_chart(const QString &title, int index);
-    int get_last_step() const;
+    void add_data(int step, double data, int index);
+
+private slots:
+    void saveAs();
+    void change_chart(int index);
+
+    //    void normalSize();
 
 protected:
     void closeEvent(QCloseEvent *event) override;
 
 private:
-    int last_step;
+    QMenuBar *menu;
+    QMenu *file;
+    QComboBox *columns;
+    QAction *saveAsAct;
+    QAction *closeAct;
+
+    QString filename;
+    int active_chart;
+    QList<ChartViewer *> charts;
+};
+
+/* -------------------------------------------------------------------- */
+
+class ChartViewer : public QtCharts::QChartView {
+    Q_OBJECT
+
+public:
+    explicit ChartViewer(const QString &title, int index, QWidget *parent = nullptr);
+
+    void add_data(int step, double data);
+    int get_index() const { return index; };
+
+private:
+    int last_step, index;
     QtCharts::QChart *chart;
     QtCharts::QLineSeries *series;
     QtCharts::QValueAxis *xaxis;

tools/lammps-gui/lammpsgui.cpp

@@ -414,15 +414,26 @@ void LammpsGui::logupdate()
             else
                 step = (int)*(int64_t *)ptr;
             int ncols = *(int *)lammps.last_thermo("num", 0);
-            if (!chartwindow->has_columns()) {
+            if (!chartwindow->has_charts()) {
-                // for (int i = 0; i < ncols; ++i) {
+                for (int i = 0; i < ncols; ++i) {
-                chartwindow->add_column((const char *)lammps.last_thermo("keyword", 1));
+                    QString label = (const char *)lammps.last_thermo("keyword", i);
-                // }
+                    // no need to store the timestep column
+                    if (label == "Step") continue;
+                    chartwindow->add_chart(label, i);
+                }
             }
 
-            // for (int i = 0; i < ncols; ++i) {
+            for (int i = 0; i < ncols; ++i) {
-            chartwindow->add_data(step, 0, *(double *)lammps.last_thermo("data", 1));
+                int datatype = *(int *)lammps.last_thermo("type", i);
-            // }
+                double data;
+                if (datatype == 0) // int
+                    data = *(int *)lammps.last_thermo("data", i);
+                else if (datatype == 2) // double
+                    data = *(double *)lammps.last_thermo("data", i);
+                else if (datatype == 4) // bigint
+                    data = (double)*(int64_t *)lammps.last_thermo("data", i);
+                chartwindow->add_data(step, data, i);
+            }
         }
     }
 }
@@ -458,15 +469,23 @@ void LammpsGui::run_done()
             else
                 step = (int)*(int64_t *)ptr;
             int ncols = *(int *)lammps.last_thermo("num", 0);
-            if (!chartwindow->has_columns()) {
+            for (int i = 0; i < ncols; ++i) {
-                // for (int i = 0; i < ncols; ++i) {
+                if (!chartwindow->has_charts()) {
-                chartwindow->add_column((const char *)lammps.last_thermo("keyword", 1));
+                    QString label = (const char *)lammps.last_thermo("keyword", i);
-                // }
+                    // no need to store the timestep column
+                    if (label == "Step") continue;
+                    chartwindow->add_chart(label, i);
+                }
+                int datatype = *(int *)lammps.last_thermo("type", i);
+                double data;
+                if (datatype == 0) // int
+                    data = *(int *)lammps.last_thermo("data", i);
+                else if (datatype == 2) // double
+                    data = *(double *)lammps.last_thermo("data", i);
+                else if (datatype == 4) // bigint
+                    data = (double)*(int64_t *)lammps.last_thermo("data", i);
+                chartwindow->add_data(step, data, i);
             }
-
-            // for (int i = 0; i < ncols; ++i) {
-            chartwindow->add_data(step, 0, *(double *)lammps.last_thermo("data", 1));
-            // }
         }
     }
 
@@ -552,13 +571,13 @@ void LammpsGui::run_buffer()
 
     // if configured, delete old log window before opening new one
     if (settings.value("chartreplace", false).toBool()) delete chartwindow;
-    chartwindow = new ChartViewer();
+    chartwindow = new ChartWindow(current_file);
     chartwindow->setWindowTitle("LAMMPS-GUI - Thermo charts from running LAMMPS on buffer - " +
                                 current_file);
     chartwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     chartwindow->setMinimumSize(400, 300);
     shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), chartwindow);
-    QObject::connect(shortcut, &QShortcut::activated, chartwindow, &ChartViewer::close);
+    QObject::connect(shortcut, &QShortcut::activated, chartwindow, &ChartWindow::close);
     shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), chartwindow);
     QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
     chartwindow->show();

tools/lammps-gui/lammpsgui.h

@@ -39,7 +39,7 @@ class Highlighter;
 class StdCapture;
 class Preferences;
 class ImageViewer;
-class ChartViewer;
+class ChartWindow;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
@@ -86,7 +86,7 @@ private:
     QLabel *status;
     QPlainTextEdit *logwindow;
     ImageViewer *imagewindow;
-    ChartViewer *chartwindow;
+    ChartWindow *chartwindow;
     QTimer *logupdater;
     QLabel *dirstatus;
     QProgressBar *progress;