add export to YAML to chart viewer

tools/lammps-gui/CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(lammps-gui VERSION 1.6.3 LANGUAGES CXX)
+project(lammps-gui VERSION 1.6.4 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)

tools/lammps-gui/TODO.md

@@ -2,8 +2,7 @@ LAMMPS-GUI TODO list:
 
 # Short term goals (v1.x)
 
-- add a "file viewer", also view file option in editor context menu if word under cursor is a file
-- add "export to YAML" to chart viewer.
+- bundle LAMMPS tutorial input files
 
 - implement indenting regions for (nested) loops?
 - implement data file manager GUI with the following features:

tools/lammps-gui/chartviewer.cpp

@@ -36,7 +36,9 @@
 using namespace QtCharts;
 
 ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
-    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")), filename(_filename)
+    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")),
+    saveAsAct(nullptr), exportCsvAct(nullptr), exportDatAct(nullptr), exportYamlAct(nullptr),
+    closeAct(nullptr), stopAct(nullptr), quitAct(nullptr), filename(_filename)
 {
     auto *top = new QHBoxLayout;
     menu->addMenu(file);
@@ -61,6 +63,8 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     exportCsvAct->setIcon(QIcon(":/icons/application-calc.png"));
     exportDatAct = file->addAction("Export data to &Gnuplot...", this, &ChartWindow::exportDat);
     exportDatAct->setIcon(QIcon(":/icons/application-plot.png"));
+    exportYamlAct = file->addAction("Export data to &YAML...", this, &ChartWindow::exportYaml);
+    exportYamlAct->setIcon(QIcon(":/icons/yaml-file-icon.png"));
     file->addSeparator();
     stopAct = file->addAction("Stop &Run", this, &ChartWindow::stop_run);
     stopAct->setIcon(QIcon(":/icons/process-stop.png"));
@@ -227,6 +231,40 @@ void ChartWindow::exportCsv()
         }
     }
 }
+void ChartWindow::exportYaml()
+{
+    if (charts.empty()) return;
+    QString defaultname = filename + ".yaml";
+    if (filename.isEmpty()) defaultname = "lammpsdata.yaml";
+    QString fileName = QFileDialog::getSaveFileName(this, "Save Chart as YAML data", defaultname,
+                                                    "Image Files (*.yaml, *.yml)");
+    if (!fileName.isEmpty()) {
+        QFile file(fileName);
+        if (file.open(QIODevice::WriteOnly | QIODevice::Text)) {
+            QTextStream out(&file);
+            out.setRealNumberPrecision(8);
+            out << "---\n";
+
+            out << "keywords: ['Step'";
+            for (auto &c : charts)
+                out << ", " << c->get_title();
+            out << "]\n";
+
+            out << "data: \n";
+            int lines = charts[0]->get_count();
+            for (int i = 0; i < lines; ++i) {
+                // timestep
+                out << "  - [" << charts[0]->get_step(i);
+                // data
+                for (auto &c : charts)
+                    out << ", " << c->get_data(i);
+                out << "]\n";
+            }
+            out << "...\n";
+            file.close();
+        }
+    }
+}
 
 void ChartWindow::change_chart(int)
 {

tools/lammps-gui/chartviewer.h

@@ -50,6 +50,7 @@ private slots:
     void saveAs();
     void exportDat();
     void exportCsv();
+    void exportYaml();
 
     void change_chart(int index);
 
@@ -61,7 +62,7 @@ private:
     QMenuBar *menu;
     QMenu *file;
     QComboBox *columns;
-    QAction *saveAsAct, *exportCsvAct, *exportDatAct;
+    QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct;
     QAction *closeAct, *stopAct, *quitAct;
 
     QString filename;

tools/lammps-gui/lammpsgui.qrc

@@ -9,6 +9,7 @@
     <file>icons/application-calc.png</file>
     <file>icons/application-exit.png</file>
     <file>icons/application-plot.png</file>
+    <file>icons/application-yaml.png</file>
     <file>icons/axes-img.png</file>
     <file>icons/document-new.png</file>
     <file>icons/document-open-recent.png</file>