From 2a1447ff037249de071f90cbfd2ea294735eec4a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Jul 2024 23:38:18 -0400
Subject: [PATCH] extract YAML format thermo data from output window text

---
 tools/lammps-gui/CMakeLists.txt |  2 +-
 tools/lammps-gui/TODO.md        |  1 -
 tools/lammps-gui/lammpsgui.qrc  |  1 +
 tools/lammps-gui/logwindow.cpp  | 32 ++++++++++++++++++++++++++++++++
 tools/lammps-gui/logwindow.h    |  1 +
 5 files changed, 35 insertions(+), 2 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 2a29f69933..381799bfb4 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(lammps-gui VERSION 1.6.0 LANGUAGES CXX)
+project(lammps-gui VERSION 1.6.1 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)
diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 7af2a4a4c6..323c46fc57 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -2,7 +2,6 @@ LAMMPS-GUI TODO list:
 
 # Short term goals (v1.x)
 
-- add "export YAML data" to Output viewer, if YAML thermo data is detected.
 - add "export to YAML" to chart viewer.
 
 - implement indenting regions for (nested) loops?
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index 8b8f7f950e..fe1129a4a3 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -59,5 +59,6 @@
     <file>icons/vmd.png</file>
     <file>icons/window-close.png</file>
     <file>icons/x-office-drawing.png</file>
+    <file>icons/yaml-file-icon.png</file>
   </qresource>
 </RCC>
diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp
index 05887c329c..9997f51bfc 100644
--- a/tools/lammps-gui/logwindow.cpp
+++ b/tools/lammps-gui/logwindow.cpp
@@ -24,6 +24,7 @@
 #include <QKeySequence>
 #include <QMenu>
 #include <QMessageBox>
+#include <QRegularExpression>
 #include <QSettings>
 #include <QShortcut>
 #include <QString>
@@ -37,6 +38,8 @@ LogWindow::LogWindow(const QString &_filename, QWidget *parent) :
 
     auto *action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_S), this);
     connect(action, &QShortcut::activated, this, &LogWindow::save_as);
+    action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Y), this);
+    connect(action, &QShortcut::activated, this, &LogWindow::extract_yaml);
     action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this);
     connect(action, &QShortcut::activated, this, &LogWindow::quit);
     action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Slash), this);
@@ -94,6 +97,31 @@ void LogWindow::save_as()
     file.close();
 }
 
+void LogWindow::extract_yaml()
+{
+    QString defaultname = filename + ".yaml";
+    if (filename.isEmpty()) defaultname = "lammps.yaml";
+    QString yamlFileName = QFileDialog::getSaveFileName(this, "Save YAML data to File", defaultname,
+                                                        "YAML files (*.yaml *.yml)");
+    if (yamlFileName.isEmpty()) return;
+
+    QFileInfo path(yamlFileName);
+    QFile file(path.absoluteFilePath());
+
+    if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        return;
+    }
+
+    QRegularExpression is_yaml("^(keywords:.*$|data:$|---$|\\.\\.\\.$|  - \\[.*\\]$)");
+    QTextStream out(&file);
+    QStringList lines = toPlainText().split('\n');
+    for (const auto &line : lines) {
+        if (is_yaml.match(line).hasMatch()) out << line << '\n';
+    }
+    file.close();
+}
+
 void LogWindow::contextMenuEvent(QContextMenuEvent *event)
 {
     // show augmented context menu
@@ -103,6 +131,10 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event)
     action->setIcon(QIcon(":/icons/document-save-as.png"));
     action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_S));
     connect(action, &QAction::triggered, this, &LogWindow::save_as);
+    action = menu->addAction(QString("&Export YAML Data to File ..."));
+    action->setIcon(QIcon(":/icons/yaml-file-icon.png"));
+    action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_Y));
+    connect(action, &QAction::triggered, this, &LogWindow::extract_yaml);
     action = menu->addAction("&Close Window", this, &QWidget::close);
     action->setIcon(QIcon(":/icons/window-close.png"));
     action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_W));
diff --git a/tools/lammps-gui/logwindow.h b/tools/lammps-gui/logwindow.h
index ad0691d0cc..93ba06fbe7 100644
--- a/tools/lammps-gui/logwindow.h
+++ b/tools/lammps-gui/logwindow.h
@@ -23,6 +23,7 @@ public:
     LogWindow(const QString &filename, QWidget *parent = nullptr);
 
 private slots:
+    void extract_yaml();
     void quit();
     void save_as();
     void stop_run();