add restart file inspector showing system info, data file, and snapshot image

tools/lammps-gui/TODO.md

@@ -5,10 +5,6 @@ LAMMPS-GUI TODO list:
 - figure out how widgets can be resized to fraction of available screen size.
 - figure out stacking order of frames and whether it can be more flexible
 - figure out how to avoid corrupted cached thermo data while reading it.
-- add an "Inspect restart file" feature that will execute "read_restart" do a "run 0"
-   and then launch the image viewer. also we can capture the output from the info command
-   and use "write_data" and view the data file as well.
-   ideally, this would be done without having to drop the existing buffer in the editor.
 - implement a timed "Auto-Save" feature that saves after some idle time.  set timeout in Editor preferences.
 - bundle or download? LAMMPS tutorial input files
 - add a "Colors" menu to the image viewer to adjust color settings for the

tools/lammps-gui/codeeditor.cpp

@@ -770,10 +770,22 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event)
             QString word = line.mid(begin, end - begin).trimmed();
             QFileInfo fi(word);
             if (fi.exists() && fi.isFile()) {
-                auto *action = menu->addAction(QString("View file '%1'").arg(word));
+                // check if file is a LAMMPS restart
-                action->setIcon(QIcon(":/icons/document-open.png"));
+                char magic[16] = "               ";
-                action->setData(word);
+                QFile file(word);
-                connect(action, &QAction::triggered, this, &CodeEditor::view_file);
+                QDataStream in(&file);
+                in.readRawData(magic, 16);
+                if (strcmp(magic, LAMMPS_MAGIC) != 0) {
+                    auto *action = menu->addAction(QString("Inspect restart file '%1'").arg(word));
+                    action->setIcon(QIcon(":/icons/document-open.png"));
+                    action->setData(word);
+                    connect(action, &QAction::triggered, this, &CodeEditor::inspect_file);
+                } else {
+                    auto *action = menu->addAction(QString("View file '%1'").arg(word));
+                    action->setIcon(QIcon(":/icons/document-open.png"));
+                    action->setData(word);
+                    connect(action, &QAction::triggered, this, &CodeEditor::view_file);
+                }
             }
         }
     }
@@ -1246,11 +1258,20 @@ void CodeEditor::open_url()
     QDesktopServices::openUrl(QUrl(act->data().toString()));
 }
 
+// forward requests to view or inspect files to the corresponding LammpsGui methods
+
 void CodeEditor::view_file()
 {
     auto *act    = qobject_cast<QAction *>(sender());
-    auto *viewer = new FileViewer(act->data().toString());
+    auto *guimain = qobject_cast<LammpsGui *>(parent());
-    viewer->show();
+    guimain->view_file(act->data().toString());
+}
+
+void CodeEditor::inspect_file()
+{
+    auto *act    = qobject_cast<QAction *>(sender());
+    auto *guimain = qobject_cast<LammpsGui *>(parent());
+    guimain->inspect_file(act->data().toString());
 }
 
 // Local Variables:

tools/lammps-gui/codeeditor.h

@@ -89,6 +89,7 @@ private slots:
     void open_help();
     void open_url();
     void view_file();
+    void inspect_file();
     void reformatCurrentLine();
     void runCompletion();
     void insertCompletedCommand(const QString &completion);

tools/lammps-gui/fileviewer.cpp

@@ -29,7 +29,7 @@
 #include <QTextCursor>
 #include <QTextStream>
 
-FileViewer::FileViewer(const QString &_filename, QWidget *parent) :
+FileViewer::FileViewer(const QString &_filename, QString title, QWidget *parent) :
     QPlainTextEdit(parent), fileName(_filename)
 {
     auto *action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this);
@@ -99,7 +99,10 @@ FileViewer::FileViewer(const QString &_filename, QWidget *parent) :
     setLineWrapMode(NoWrap);
     setMinimumSize(800, 500);
     setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png"));
-    setWindowTitle("LAMMPS-GUI - Viewer - " + fileName);
+    if (title.isEmpty())
+        setWindowTitle("LAMMPS-GUI - Viewer - " + fileName);
+    else
+        setWindowTitle(title);
 }
 
 void FileViewer::quit()

tools/lammps-gui/fileviewer.h

@@ -20,7 +20,7 @@ class FileViewer : public QPlainTextEdit {
     Q_OBJECT
 
 public:
-    FileViewer(const QString &filename, QWidget *parent = nullptr);
+    FileViewer(const QString &filename, QString title = "", QWidget *parent = nullptr);
 
 private slots:
     void quit();

tools/lammps-gui/imageviewer.cpp

@@ -133,7 +133,7 @@ static int get_pte_from_mass(double mass)
 
 static const QString blank(" ");
 
-ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
+ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, QWidget *parent) :
     QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea),
     saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr),
     normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false),
@@ -600,6 +600,7 @@ void ImageViewer::createImage()
         dumpcmd += " axes no 0.0 0.0";
 
     dumpcmd += QString(" center s %1 %2 %3").arg(xcenter).arg(ycenter).arg(zcenter);
+    dumpcmd += " noinit";
     dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString();
     dumpcmd += " backcolor " + settings.value("background", "black").toString();
     if (useelements) dumpcmd += blank + elements + blank + adiams + blank;

tools/lammps-gui/imageviewer.h

@@ -34,7 +34,7 @@ class ImageViewer : public QDialog {
     Q_OBJECT
 
 public:
-    explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps,
+    explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "",
                          QWidget *parent = nullptr);
 
 private slots:

tools/lammps-gui/lammpsgui.cpp

@@ -26,8 +26,10 @@
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
+#include <QByteArray>
 #include <QClipboard>
 #include <QCoreApplication>
+#include <QDataStream>
 #include <QDesktopServices>
 #include <QEvent>
 #include <QFileDialog>
@@ -198,6 +200,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
     connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as);
     connect(ui->actionView, &QAction::triggered, this, &LammpsGui::view);
+    connect(ui->actionInspect, &QAction::triggered, this, &LammpsGui::inspect);
     connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit);
     connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy);
     connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut);
@@ -406,6 +409,12 @@ void LammpsGui::view()
     view_file(fileName);
 }
 
+void LammpsGui::inspect()
+{
+    QString fileName = QFileDialog::getOpenFileName(this, "Open the restart file");
+    inspect_file(fileName);
+}
+
 void LammpsGui::open_recent()
 {
     auto *act = qobject_cast<QAction *>(sender());
@@ -666,6 +675,58 @@ void LammpsGui::view_file(const QString &fileName)
     }
 }
 
+// read restart file into LAMMPS instance and launch image viewer
+void LammpsGui::inspect_file(const QString &fileName)
+{
+    QFile file(fileName);
+    if (!file.open(QIODevice::ReadOnly)) {
+        QMessageBox::warning(this, "Warning",
+                             "Cannot open file " + fileName + ": " + file.errorString() + ".\n");
+        return;
+    }
+
+    char magic[16] = "               ";
+    QDataStream in(&file);
+    in.readRawData(magic, 16);
+    file.close();
+    if (strcmp(magic, LAMMPS_MAGIC) != 0) {
+        QMessageBox::warning(this, "Warning",
+                             "File " + fileName + " is not a LAMMPS restart file.\n");
+        return;
+    }
+
+    // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running a simulation
+    if (!lammps.is_running()) {
+        start_lammps();
+        lammps.command("clear");
+        lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit());
+        capturer->BeginCapture();
+        lammps.command("info system comm group compute fix");
+        capturer->EndCapture();
+        auto info    = capturer->GetCapture();
+        auto infolog = QString("%1.info.log").arg(fileName);
+        QFile dumpinfo(infolog);
+        if (dumpinfo.open(QIODevice::WriteOnly)) {
+            auto shortName = QFileInfo(fileName).fileName();
+            auto infodata  = QString("%1.tmp.data").arg(fileName);
+            dumpinfo.write(info.c_str(), info.size());
+            dumpinfo.close();
+            auto *infoviewer =
+                new FileViewer(infolog, QString("LAMMPS-GUI: restart info for %1").arg(shortName));
+            infoviewer->show();
+            dumpinfo.remove();
+            lammps.command(QString("write_data %1 noinit").arg(infodata).toLocal8Bit());
+            auto *dataviewer =
+                new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName));
+            dataviewer->show();
+            QFile(infodata).remove();
+            auto *inspect_image = new ImageViewer(
+                fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName));
+            inspect_image->show();
+        }
+    }
+}
+
 // write file and update CWD to its folder
 
 void LammpsGui::write_file(const QString &fileName)

tools/lammps-gui/lammpsgui.h

@@ -27,6 +27,11 @@
 
 #include "lammpswrapper.h"
 
+// identifier for LAMMPS restart files
+#if !defined(LAMMPS_MAGIC)
+#define LAMMPS_MAGIC "LammpS RestartT"
+#endif
+
 // forward declarations
 
 class GeneralTab;
@@ -64,6 +69,7 @@ public:
 protected:
     void open_file(const QString &filename);
     void view_file(const QString &filename);
+    void inspect_file(const QString &filename);
     void write_file(const QString &filename);
     void update_recents(const QString &filename = "");
     void update_variables();
@@ -82,6 +88,7 @@ private slots:
     void new_document();
     void open();
     void view();
+    void inspect();
     void open_recent();
     void start_exe();
     void save();

tools/lammps-gui/lammpsgui.ui

@@ -38,6 +38,7 @@
     <addaction name="separator"/>
     <addaction name="actionOpen"/>
     <addaction name="actionView"/>
+    <addaction name="actionInspect"/>
     <addaction name="separator"/>
     <addaction name="action_1"/>
     <addaction name="action_2"/>
@@ -138,6 +139,17 @@
     <string>Ctrl+Shift+F</string>
    </property>
   </action>
+  <action name="actionInspect">
+   <property name="icon">
+    <iconset theme=":/icons/document-open.png"/>
+   </property>
+   <property name="text">
+    <string>Inspect &amp;Restart</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+R</string>
+   </property>
+  </action>
   <action name="actionSave">
    <property name="icon">
     <iconset theme=":/icons/document-save.png"/>