add image viewer dialog for write_dump image output, help can open link to manual

tools/lammps-gui/CMakeLists.txt

@@ -66,6 +66,8 @@ set(PROJECT_SOURCES
   codeeditor.h
   highlighter.cpp
   highlighter.h
+  imageviewer.cpp
+  imageviewer.h
   linenumberarea.h
   lammpsgui.cpp
   lammpsgui.h

tools/lammps-gui/TODO.md

@@ -3,13 +3,14 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
+- display current working directory
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
-- add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
 - add "syntax check" with enabled "-skiprun" flag
 - add settings dialog where certain properties can be set through customizing the LAMMPS command line
-   + enable/disable OpenMP (via suffix), select number of OpenMP threads
+   + enable/disable OpenMP (via suffix), OPT package, select number of OpenMP threads
    + toggle whether captured screen output should include input file echo
    + select Font
+   + snapshot image options
 - store settings/preferences when changed and read at startup
 - add list of 5(?) most recently opened/saved files to file dialog (and also write to settings state on exit) (note: must store full path!)
 
@@ -18,4 +19,3 @@ LAMMPS-GUI TODO list:
 - have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point
 - support text completion as done with lammps-shell
 - have context menu for known commands to offer retrieving help by dispatching URL to webbrowser (process index from sphinx for that purpose)
-  (embed html viewer to render pages locally, mathjax??)

tools/lammps-gui/codeeditor.cpp

@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "codeeditor.h"
-#include "linenumberarea.h"
 #include "lammpsgui.h"
+#include "linenumberarea.h"
 
 #include <QDragEnterEvent>
 #include <QDropEvent>
@@ -67,7 +67,7 @@ void CodeEditor::dragEnterEvent(QDragEnterEvent *event)
 
 bool CodeEditor::canInsertFromMimeData(const QMimeData *source) const
 {
-    return  source->hasUrls(); // || source->hasText();
+    return source->hasUrls(); // || source->hasText();
 }
 
 void CodeEditor::dropEvent(QDropEvent *event)
@@ -75,7 +75,7 @@ void CodeEditor::dropEvent(QDropEvent *event)
     if (event->mimeData()->hasUrls()) {
         event->accept();
         auto file = event->mimeData()->urls()[0].url().remove("file://");
-        auto gui = dynamic_cast<LammpsGui *>(parent());
+        auto gui  = dynamic_cast<LammpsGui *>(parent());
         if (gui) {
             moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
             gui->open_file(file);
@@ -84,7 +84,8 @@ void CodeEditor::dropEvent(QDropEvent *event)
         event->accept();
         fprintf(stderr, "Drag - Drop for text block not yet implemented: text=%s\n",
                 event->mimeData()->text().toStdString().c_str());
-    } else event->ignore();
+    } else
+        event->ignore();
 }
 
 void CodeEditor::resizeEvent(QResizeEvent *e)

tools/lammps-gui/imageviewer.cpp

@@ -0,0 +1,180 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "imageviewer.h"
+
+#include <QAction>
+#include <QDialogButtonBox>
+#include <QDir>
+#include <QFileDialog>
+#include <QGuiApplication>
+#include <QImage>
+#include <QImageReader>
+#include <QLabel>
+#include <QMenuBar>
+#include <QMessageBox>
+#include <QPalette>
+#include <QScreen>
+#include <QScrollArea>
+#include <QScrollBar>
+#include <QStatusBar>
+#include <QVBoxLayout>
+
+ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) :
+    QDialog(parent), imageLabel(new QLabel), scrollArea(new QScrollArea), menuBar(new QMenuBar)
+{
+    imageLabel->setBackgroundRole(QPalette::Base);
+    imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored);
+    imageLabel->setScaledContents(true);
+    imageLabel->minimumSizeHint();
+
+    scrollArea->setBackgroundRole(QPalette::Dark);
+    scrollArea->setWidget(imageLabel);
+    scrollArea->setVisible(false);
+
+    buttonBox = new QDialogButtonBox(QDialogButtonBox::Close);
+
+    connect(buttonBox, &QDialogButtonBox::accepted, this, &QDialog::accept);
+    connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject);
+
+    QVBoxLayout *mainLayout = new QVBoxLayout;
+    mainLayout->addWidget(menuBar);
+    mainLayout->addWidget(scrollArea);
+    mainLayout->addWidget(buttonBox);
+    setWindowTitle(QString("Image Viewer: ") + QFileInfo(fileName).completeBaseName());
+
+    createActions();
+
+    QImageReader reader(fileName);
+    reader.setAutoTransform(true);
+    const QImage newImage = reader.read();
+    if (newImage.isNull()) {
+        QMessageBox::warning(this, QGuiApplication::applicationDisplayName(),
+                             tr("Cannot load %1: %2").arg(fileName, reader.errorString()));
+        return;
+    }
+    image = newImage;
+    imageLabel->setPixmap(QPixmap::fromImage(image));
+    scaleFactor = 1.0;
+    resize(image.width() + 20, image.height() + 50);
+
+    scrollArea->setVisible(true);
+    fitToWindowAct->setEnabled(true);
+    updateActions();
+    if (!fitToWindowAct->isChecked()) imageLabel->adjustSize();
+    setLayout(mainLayout);
+}
+
+void ImageViewer::saveAs()
+{
+    QString fileName = QFileDialog::getSaveFileName(this, "Save Image File As", QString(),
+                                                    "Image Files (*.jpg *.png *.bmp *.ppm)");
+    saveFile(fileName);
+}
+
+void ImageViewer::copy() {}
+
+void ImageViewer::zoomIn()
+{
+    scaleImage(1.25);
+}
+
+void ImageViewer::zoomOut()
+{
+    scaleImage(0.8);
+}
+
+void ImageViewer::normalSize()
+{
+    imageLabel->adjustSize();
+    scaleFactor = 1.0;
+}
+
+void ImageViewer::fitToWindow()
+{
+    bool fitToWindow = fitToWindowAct->isChecked();
+    scrollArea->setWidgetResizable(fitToWindow);
+    if (!fitToWindow) normalSize();
+    updateActions();
+}
+
+void ImageViewer::saveFile(const QString &fileName)
+{
+    if (!fileName.isEmpty()) image.save(fileName);
+}
+
+void ImageViewer::createActions()
+{
+    QMenu *fileMenu = menuBar->addMenu(tr("&File"));
+
+    saveAsAct = fileMenu->addAction(tr("&Save As..."), this, &ImageViewer::saveAs);
+    saveAsAct->setEnabled(false);
+    fileMenu->addSeparator();
+    copyAct = fileMenu->addAction(tr("&Copy"), this, &ImageViewer::copy);
+    copyAct->setShortcut(QKeySequence::Copy);
+    copyAct->setEnabled(false);
+    fileMenu->addSeparator();
+    QAction *exitAct = fileMenu->addAction(tr("&Close"), this, &QWidget::close);
+    exitAct->setShortcut(tr("Ctrl+W"));
+
+    QMenu *viewMenu = menuBar->addMenu(tr("&View"));
+
+    zoomInAct = viewMenu->addAction(tr("Zoom &In (25%)"), this, &ImageViewer::zoomIn);
+    zoomInAct->setShortcut(QKeySequence::ZoomIn);
+    zoomInAct->setEnabled(false);
+
+    zoomOutAct = viewMenu->addAction(tr("Zoom &Out (25%)"), this, &ImageViewer::zoomOut);
+    zoomOutAct->setShortcut(QKeySequence::ZoomOut);
+    zoomOutAct->setEnabled(false);
+
+    normalSizeAct = viewMenu->addAction(tr("&Normal Size"), this, &ImageViewer::normalSize);
+    normalSizeAct->setShortcut(tr("Ctrl+S"));
+    normalSizeAct->setEnabled(false);
+
+    viewMenu->addSeparator();
+
+    fitToWindowAct = viewMenu->addAction(tr("&Fit to Window"), this, &ImageViewer::fitToWindow);
+    fitToWindowAct->setEnabled(false);
+    fitToWindowAct->setCheckable(true);
+    fitToWindowAct->setShortcut(tr("Ctrl+F"));
+}
+
+void ImageViewer::updateActions()
+{
+    saveAsAct->setEnabled(!image.isNull());
+    copyAct->setEnabled(!image.isNull());
+    zoomInAct->setEnabled(!fitToWindowAct->isChecked());
+    zoomOutAct->setEnabled(!fitToWindowAct->isChecked());
+    normalSizeAct->setEnabled(!fitToWindowAct->isChecked());
+}
+
+void ImageViewer::scaleImage(double factor)
+{
+    scaleFactor *= factor;
+    imageLabel->resize(scaleFactor * imageLabel->pixmap(Qt::ReturnByValue).size());
+
+    adjustScrollBar(scrollArea->horizontalScrollBar(), factor);
+    adjustScrollBar(scrollArea->verticalScrollBar(), factor);
+    zoomInAct->setEnabled(scaleFactor < 3.0);
+    zoomOutAct->setEnabled(scaleFactor > 0.333);
+}
+
+void ImageViewer::adjustScrollBar(QScrollBar *scrollBar, double factor)
+{
+    scrollBar->setValue(
+        int(factor * scrollBar->value() + ((factor - 1) * scrollBar->pageStep() / 2)));
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

tools/lammps-gui/imageviewer.h

@@ -0,0 +1,64 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef IMAGEVIEWER_H
+#define IMAGEVIEWER_H
+
+#include <QDialog>
+#include <QImage>
+
+class QAction;
+class QMenuBar;
+class QDialogButtonBox;
+class QLabel;
+class QScrollArea;
+class QScrollBar;
+class QStatusBar;
+
+class ImageViewer : public QDialog {
+    Q_OBJECT
+
+public:
+    explicit ImageViewer(const QString &fileName, QWidget *parent = nullptr);
+
+private slots:
+    void saveAs();
+    void copy();
+    void zoomIn();
+    void zoomOut();
+    void normalSize();
+    void fitToWindow();
+
+private:
+    void createActions();
+    void updateActions();
+    void saveFile(const QString &fileName);
+    void scaleImage(double factor);
+    void adjustScrollBar(QScrollBar *scrollBar, double factor);
+
+private:
+    QImage image;
+    QMenuBar *menuBar;
+    QLabel *imageLabel;
+    QScrollArea *scrollArea;
+    QDialogButtonBox *buttonBox;
+    double scaleFactor = 1.0;
+
+    QAction *saveAsAct;
+    QAction *copyAct;
+    QAction *zoomInAct;
+    QAction *zoomOutAct;
+    QAction *normalSizeAct;
+    QAction *fitToWindowAct;
+};
+#endif

tools/lammps-gui/lammpsgui.cpp

@@ -14,6 +14,7 @@
 #include "lammpsgui.h"
 
 #include "highlighter.h"
+#include "imageviewer.h"
 #include "lammpsrunner.h"
 #include "preferences.h"
 #include "stdcapture.h"
@@ -30,6 +31,9 @@
 #include <QStatusBar>
 #include <QTextStream>
 #include <QTimer>
+#include <QDesktopServices>
+#include <QUrl>
+
 #include <cstring>
 #include <string>
 
@@ -44,6 +48,12 @@
 #include <omp.h>
 #endif
 
+#if defined(_WIN32)
+#include <io.h>
+#else
+#include <unistd.h>
+#endif
+
 // duplicate string
 static char *mystrdup(const std::string &text)
 {
@@ -54,9 +64,9 @@ static char *mystrdup(const std::string &text)
 
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
-    status(nullptr), logwindow(nullptr), logupdater(nullptr), progress(nullptr),
-    prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr), plugin_path(nullptr),
-    is_running(false)
+    status(nullptr), logwindow(nullptr), imagewindow(nullptr), logupdater(nullptr),
+    progress(nullptr), prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr),
+    plugin_path(nullptr), is_running(false)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -78,6 +88,17 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 #endif
 #endif
 
+    const char *tmpdir = getenv("TMPDIR");
+    if (!tmpdir) tmpdir = getenv("TMP");
+    if (!tmpdir) tmpdir = getenv("TEMPDIR");
+    if (!tmpdir) tmpdir = getenv("TEMP");
+#if _WIN32
+    if (!tmpdir) tmpdir = "C:\\Windows\\Temp";
+#else
+    if (!tmpdir) tmpdir = "/tmp";
+#endif
+    temp_dir = tmpdir;
+
     lammps_args.clear();
     lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
@@ -107,8 +128,10 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
     connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
+    connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::view_image);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
     connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
+    connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
     connect(ui->actionEdit_Preferences, &QAction::triggered, this, &LammpsGui::preferences);
     connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
             &LammpsGui::modified);
@@ -158,6 +181,7 @@ LammpsGui::~LammpsGui()
     delete capturer;
     delete status;
     delete logwindow;
+    delete imagewindow;
 }
 
 void LammpsGui::new_document()
@@ -469,6 +493,55 @@ void LammpsGui::run_buffer()
     logupdater->start(1000);
 }
 
+void LammpsGui::view_image()
+{
+    // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
+    if (!is_running) {
+        start_lammps();
+        int box = 0;
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        box = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, "box_exists");
+#else
+        box = lammps_extract_setting(lammps_handle, "box_exist");
+#endif
+        if (!box) {
+            QMessageBox::warning(this, "ImageViewer Error",
+                                 "Cannot create snapshot image without a system box");
+            return;
+        }
+
+        std::string dumpcmd = "write_dump all image '";
+        QString dumpfile    = temp_dir;
+#if defined(_WIN32)
+        dumpfile += '\\';
+#else
+        dumpfile += '/';
+#endif
+        dumpfile += current_file + ".ppm";
+
+        dumpcmd += dumpfile.toStdString() + "' type type size 800 600";
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, dumpcmd.c_str());
+#else
+        lammps_command(lammps_handle, dumpcmd.c_str());
+#endif
+        imagewindow = new ImageViewer(dumpfile);
+#if 0
+#if defined(_WIN32)
+        _unlink(dumpfile.toLocal8Bit());
+#else
+        unlink(dumpfile.toLocal8Bit());
+#endif
+#endif
+    } else {
+        QMessageBox::warning(this, "ImageViewer Error",
+                             "Cannot create snapshot image while LAMMPS is running");
+        return;
+    }
+    imagewindow->show();
+}
+
 void LammpsGui::clear()
 {
     if (lammps_handle) {
@@ -500,9 +573,9 @@ void LammpsGui::about()
         start_lammps();
         capturer->BeginCapture();
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-        ((liblammpsplugin_t *)plugin_handle)->commands_string(lammps_handle, "info config");
+        ((liblammpsplugin_t *)plugin_handle)->commands(lammps_handle, "info config");
 #else
-        lammps_commands_string(lammps_handle, "info config");
+        lammps_command(lammps_handle, "info config");
 #endif
         capturer->EndCapture();
         info       = capturer->GetCapture();
@@ -515,7 +588,7 @@ void LammpsGui::about()
     msg.setWindowTitle("About LAMMPS-GUI");
     msg.setText(version.c_str());
     msg.setInformativeText(info.c_str());
-    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64,64));
+    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64));
     msg.setStandardButtons(QMessageBox::Ok);
     QFont font;
     font.setFixedPitch(true);
@@ -532,6 +605,11 @@ void LammpsGui::help()
     QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
 }
 
+void LammpsGui::manual()
+{
+    QDesktopServices::openUrl(QUrl("https://docs.lammps.org/"));
+}
+
 void LammpsGui::preferences()
 {
     QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;

tools/lammps-gui/lammpsgui.h

@@ -34,6 +34,7 @@ class QTimer;
 class Highlighter;
 class StdCapture;
 class Preferences;
+class ImageViewer;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
@@ -64,8 +65,10 @@ private slots:
     void clear();
     void run_buffer();
     void stop_run();
+    void view_image();
     void about();
     void help();
+    void manual();
     void logupdate();
     void modified();
     void preferences();
@@ -76,12 +79,14 @@ private:
     StdCapture *capturer;
     QLabel *status;
     QPlainTextEdit *logwindow;
+    ImageViewer *imagewindow;
     QTimer *logupdater;
     QProgressBar *progress;
     Preferences *prefdialog;
 
     QString current_file;
     QString current_dir;
+    QString temp_dir;
     void *lammps_handle;
     void *plugin_handle;
     const char *plugin_path;

tools/lammps-gui/lammpsgui.ui

@@ -67,6 +67,8 @@
     </property>
     <addaction name="actionRun_Buffer"/>
     <addaction name="actionStop_LAMMPS"/>
+    <addaction name="separator"/>
+    <addaction name="actionImage"/>
    </widget>
    <widget class="QMenu" name="menuAbout">
     <property name="title">
@@ -74,6 +76,7 @@
     </property>
     <addaction name="actionAbout_LAMMPS_GUI"/>
     <addaction name="action_Help"/>
+    <addaction name="actionLAMMPS_Manual"/>
    </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
@@ -276,6 +279,20 @@
     <string>Ctrl+/</string>
    </property>
   </action>
+  <action name="actionImage">
+   <property name="icon">
+    <iconset theme="emblem-photos"/>
+   </property>
+   <property name="text">
+    <string>&amp;View Snapshot</string>
+   </property>
+   <property name="toolTip">
+    <string>View Snapshot of current LAMMPS state</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+I</string>
+   </property>
+  </action>
   <action name="actionAbout_LAMMPS_GUI">
    <property name="icon">
     <iconset theme="help-about">
@@ -306,7 +323,15 @@
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>Edit Preferences...</string>
+    <string>Edit &amp;Preferences...</string>
+   </property>
+  </action>
+  <action name="actionLAMMPS_Manual">
+   <property name="icon">
+    <iconset theme="help-browser"/>
+   </property>
+   <property name="text">
+    <string>LAMMPS &amp;Manual</string>
    </property>
   </action>
  </widget>

tools/lammps-gui/preferences.cpp

@@ -13,13 +13,7 @@
 
 #include "preferences.h"
 
-#include <QTabWidget>
 #include <QDialogButtonBox>
+#include <QTabWidget>
 
-Preferences::Preferences(QWidget *parent) : QDialog(parent)
-{
-
-}
-
-
-
+Preferences::Preferences(QWidget *parent) : QDialog(parent) {}

tools/lammps-gui/preferences.h

@@ -19,8 +19,7 @@
 class QTabWidget;
 class QDialogButtonBox;
 
-class Preferences : public QDialog
-{
+class Preferences : public QDialog {
     Q_OBJECT
 
 public:

tools/lammps-gui/stdcapture.cpp

@@ -46,7 +46,7 @@ StdCapture::StdCapture() : m_oldStdOut(0), m_capturing(false)
     if (_pipe(m_pipe, 65536, O_BINARY) == -1) return;
 #else
     if (pipe(m_pipe) == -1) return;
-    fcntl(m_pipe[READ], F_SETFL, fcntl(m_pipe[READ], F_GETFL)|O_NONBLOCK);
+    fcntl(m_pipe[READ], F_SETFL, fcntl(m_pipe[READ], F_GETFL) | O_NONBLOCK);
 #endif
     m_oldStdOut = dup(fileno(stdout));
     if (m_oldStdOut == -1) return;