From e886d0119029eb143938da677a903f9feb12e84a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Aug 2023 08:04:01 -0400
Subject: [PATCH] add View in OVITO and View in VMD entries to Run menu

---
 tools/lammps-gui/lammpsgui.cpp |  89 +++++++++++++++++++++++++++++++++
 tools/lammps-gui/lammpsgui.h   |   1 +
 tools/lammps-gui/lammpsgui.qrc |   2 +
 tools/lammps-gui/lammpsgui.ui  |  24 +++++++++
 tools/lammps-gui/ovito.png     | Bin 0 -> 7080 bytes
 tools/lammps-gui/vmd.png       | Bin 0 -> 4332 bytes
 6 files changed, 116 insertions(+)
 create mode 100644 tools/lammps-gui/ovito.png
 create mode 100644 tools/lammps-gui/vmd.png

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 93c3f1dc80..254312ca67 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -32,10 +32,12 @@
 #include <QLocale>
 #include <QMessageBox>
 #include <QPlainTextEdit>
+#include <QProcess>
 #include <QProgressBar>
 #include <QSettings>
 #include <QShortcut>
 #include <QStatusBar>
+#include <QStringList>
 #include <QTextStream>
 #include <QThread>
 #include <QTimer>
@@ -60,6 +62,34 @@ static char *mystrdup(const std::string &text)
     return tmp;
 }
 
+// find if executable is in path
+// https://stackoverflow.com/a/51041497
+
+static bool has_exe(const QString &exe)
+{
+    QProcess findProcess;
+    QStringList arguments;
+    arguments << exe;
+#if defined(_WIN32)
+    findProcess.start("where", arguments);
+#else
+    findProcess.start("which", arguments);
+#endif
+    findProcess.setReadChannel(QProcess::ProcessChannel::StandardOutput);
+
+    if (!findProcess.waitForFinished()) return false; // Not found or which does not work
+
+    QString retStr(findProcess.readAll());
+    retStr = retStr.trimmed();
+
+    QFile file(retStr);
+    QFileInfo check_file(file);
+    if (check_file.exists() && check_file.isFile())
+        return true; // Found!
+    else
+        return false; // Not found!
+}
+
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
     status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr),
@@ -140,6 +170,12 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 
     update_recents();
 
+    // check if we have OVITO and VMD installed and deacivate actions if not
+    ui->actionView_in_OVITO->setEnabled(has_exe("ovito"));
+    ui->actionView_in_OVITO->setData("ovito");
+    ui->actionView_in_VMD->setEnabled(has_exe("vmd"));
+    ui->actionView_in_VMD->setData("vmd");
+
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
     connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
     connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
@@ -160,6 +196,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
     connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences);
     connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults);
+    connect(ui->actionView_in_OVITO, &QAction::triggered, this, &LammpsGui::start_exe);
+    connect(ui->actionView_in_VMD, &QAction::triggered, this, &LammpsGui::start_exe);
     connect(ui->actionView_Log_Window, &QAction::triggered, this, &LammpsGui::view_log);
     connect(ui->actionView_Graph_Window, &QAction::triggered, this, &LammpsGui::view_chart);
     connect(ui->actionView_Image_Window, &QAction::triggered, this, &LammpsGui::view_image);
@@ -259,6 +297,57 @@ void LammpsGui::open_recent()
     if (act) open_file(act->data().toString());
 }
 
+void LammpsGui::start_exe()
+{
+    if (!lammps.extract_setting("box_exists")) return;
+    QAction *act = qobject_cast<QAction *>(sender());
+    if (act) {
+        auto exe        = act->data().toString();
+        QString datacmd = "write_data ";
+        QDir datadir(QDir::tempPath());
+        QFile datafile(datadir.absoluteFilePath(current_file + ".data"));
+        datacmd += datafile.fileName();
+        if (exe == "vmd") {
+            QStringList args;
+            QFile vmdfile(datadir.absoluteFilePath(current_file + ".vmd"));
+            vmdfile.open(QIODevice::WriteOnly);
+            vmdfile.write("package require topotools\n");
+            vmdfile.write("topo readlammpsdata ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write("\ntopo guessatom lammps data\n");
+            vmdfile.write("animate write psf ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(".psf\nanimate write dcd ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(".dcd\nmol delete top\nmol new ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(".psf type psf waitfor all\nmol addfile ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(".dcd type dcd waitfor all\nfile delete ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(" ");
+            vmdfile.write(vmdfile.fileName().toLocal8Bit());
+            vmdfile.write(" ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(".dcd ");
+            vmdfile.write(datafile.fileName().toLocal8Bit());
+            vmdfile.write(".psf\n");
+            vmdfile.close();
+            args << "-e" << vmdfile.fileName();
+            lammps.command(datacmd.toLocal8Bit());
+            auto *vmd = new QProcess(this);
+            vmd->start(exe, args);
+        }
+        if (exe == "ovito") {
+            QStringList args;
+            args << datafile.fileName();
+            lammps.command(datacmd.toLocal8Bit());
+            auto *ovito = new QProcess(this);
+            ovito->start(exe, args);
+        }
+    }
+}
+
 void LammpsGui::update_recents(const QString &filename)
 {
     QSettings settings;
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index d6e9ceb086..5fed14d743 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -66,6 +66,7 @@ private slots:
     void new_document();
     void open();
     void open_recent();
+    void start_exe();
     void save();
     void save_as();
     void quit();
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index d718634452..88526719f0 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -41,5 +41,7 @@
         <file>axes-img.png</file>
         <file>hd-img.png</file>
         <file>antialias.png</file>
+        <file>ovito.png</file>
+        <file>vmd.png</file>
     </qresource>
 </RCC>
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 14fad503d7..6bda61dbb4 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -73,6 +73,8 @@
     <addaction name="actionSet_Variables"/>
     <addaction name="separator"/>
     <addaction name="actionImage"/>
+    <addaction name="actionView_in_OVITO"/>
+    <addaction name="actionView_in_VMD"/>
    </widget>
    <widget class="QMenu" name="menuAbout">
     <property name="title">
@@ -293,6 +295,28 @@
     <string>Reset to &amp;Defaults</string>
    </property>
   </action>
+  <action name="actionView_in_OVITO">
+   <property name="icon">
+    <iconset theme=":/ovito.png"/>
+   </property>
+   <property name="text">
+    <string>View in &amp;OVITO</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+O</string>
+   </property>
+  </action>
+  <action name="actionView_in_VMD">
+   <property name="icon">
+    <iconset theme=":/vmd.png"/>
+   </property>
+   <property name="text">
+    <string>View in VM&amp;D</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+D</string>
+   </property>
+  </action>
   <action name="actionView_Log_Window">
    <property name="icon">
     <iconset theme=":/utilities-terminal.png"/>
diff --git a/tools/lammps-gui/ovito.png b/tools/lammps-gui/ovito.png
new file mode 100644
index 0000000000000000000000000000000000000000..7b34660cf3bde4321e63ca71d1a105d7ed4d5ddc
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