update main widget to CodeEditor with line numbers and highlight. Open file from command line.

tools/lammps-gui/.clang-format

@@ -0,0 +1,23 @@
+---
+Language:        Cpp
+BasedOnStyle:  LLVM
+AccessModifierOffset: -4
+AlignConsecutiveAssignments: true
+AlignEscapedNewlines: Left
+AllowShortFunctionsOnASingleLine: Inline
+AllowShortLambdasOnASingleLine: None
+AllowShortIfStatementsOnASingleLine: WithoutElse
+BraceWrapping:
+  AfterFunction:   true
+BreakBeforeBraces: Custom
+BreakInheritanceList: AfterColon
+BreakConstructorInitializers: AfterColon
+ColumnLimit:     80
+IndentCaseLabels: true
+IndentWidth:     4
+ObjCBlockIndentWidth: 4
+PenaltyBreakAssignment: 4
+Standard:        Cpp11
+TabWidth:        4
+UseTab:          Never
+...

tools/lammps-gui/CMakeLists.txt

@@ -53,6 +53,9 @@ find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
 
 set(PROJECT_SOURCES
   main.cpp
+  codeeditor.cpp
+  codeeditor.h
+  linenumberarea.h
   lammpsgui.cpp
   lammpsgui.h
   lammpsgui.ui

tools/lammps-gui/codeeditor.cpp

@@ -0,0 +1,102 @@
+#include "codeeditor.h"
+#include "linenumberarea.h"
+
+#include <QPainter>
+#include <QTextBlock>
+
+CodeEditor::CodeEditor(QWidget *parent) : QPlainTextEdit(parent)
+{
+    lineNumberArea = new LineNumberArea(this);
+
+    connect(this, &CodeEditor::blockCountChanged, this,
+            &CodeEditor::updateLineNumberAreaWidth);
+    connect(this, &CodeEditor::updateRequest, this,
+            &CodeEditor::updateLineNumberArea);
+    connect(this, &CodeEditor::cursorPositionChanged, this,
+            &CodeEditor::highlightCurrentLine);
+
+    updateLineNumberAreaWidth(0);
+    highlightCurrentLine();
+}
+
+int CodeEditor::lineNumberAreaWidth()
+{
+    int digits = 1;
+    int max    = qMax(1, blockCount());
+    while (max >= 10) {
+        max /= 10;
+        ++digits;
+    }
+
+    int space = 3 + fontMetrics().horizontalAdvance(QLatin1Char('9')) * digits;
+
+    return space;
+}
+
+void CodeEditor::updateLineNumberAreaWidth(int /* newBlockCount */)
+{
+    setViewportMargins(lineNumberAreaWidth(), 0, 0, 0);
+}
+
+void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
+{
+    if (dy)
+        lineNumberArea->scroll(0, dy);
+    else
+        lineNumberArea->update(0, rect.y(), lineNumberArea->width(),
+                               rect.height());
+
+    if (rect.contains(viewport()->rect())) updateLineNumberAreaWidth(0);
+}
+
+void CodeEditor::resizeEvent(QResizeEvent *e)
+{
+    QPlainTextEdit::resizeEvent(e);
+
+    QRect cr = contentsRect();
+    lineNumberArea->setGeometry(
+        QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
+}
+
+void CodeEditor::highlightCurrentLine()
+{
+    QList<QTextEdit::ExtraSelection> extraSelections;
+
+    if (!isReadOnly()) {
+        QTextEdit::ExtraSelection selection;
+
+        QColor lineColor = QColor(Qt::yellow).lighter(160);
+
+        selection.format.setBackground(lineColor);
+        selection.format.setProperty(QTextFormat::FullWidthSelection, true);
+        selection.cursor = textCursor();
+        selection.cursor.clearSelection();
+        extraSelections.append(selection);
+    }
+
+    setExtraSelections(extraSelections);
+}
+
+void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event)
+{
+    QPainter painter(lineNumberArea);
+    painter.fillRect(event->rect(), Qt::lightGray);
+    QTextBlock block = firstVisibleBlock();
+    int blockNumber  = block.blockNumber();
+    int top =
+        qRound(blockBoundingGeometry(block).translated(contentOffset()).top());
+    int bottom = top + qRound(blockBoundingRect(block).height());
+    while (block.isValid() && top <= event->rect().bottom()) {
+        if (block.isVisible() && bottom >= event->rect().top()) {
+            QString number = QString::number(blockNumber + 1);
+            painter.setPen(Qt::black);
+            painter.drawText(0, top, lineNumberArea->width(),
+                             fontMetrics().height(), Qt::AlignRight, number);
+        }
+
+        block  = block.next();
+        top    = bottom;
+        bottom = top + qRound(blockBoundingRect(block).height());
+        ++blockNumber;
+    }
+}

tools/lammps-gui/codeeditor.h

@@ -0,0 +1,40 @@
+/* -*- 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 CODEEDITOR_H
+#define CODEEDITOR_H
+
+#include <QPlainTextEdit>
+
+class CodeEditor : public QPlainTextEdit {
+    Q_OBJECT
+
+public:
+    CodeEditor(QWidget *parent = nullptr);
+
+    void lineNumberAreaPaintEvent(QPaintEvent *event);
+    int lineNumberAreaWidth();
+
+protected:
+    void resizeEvent(QResizeEvent *event) override;
+
+private slots:
+    void updateLineNumberAreaWidth(int newBlockCount);
+    void highlightCurrentLine();
+    void updateLineNumberArea(const QRect &rect, int dy);
+
+private:
+    QWidget *lineNumberArea;
+};
+
+#endif

tools/lammps-gui/lammpsgui.cpp

@@ -1,25 +1,26 @@
 #include "lammpsgui.h"
-#include "./ui_lammpsgui.h"
-#include "library.h"
+#include "ui_lammpsgui.h"
 
-#include <string>
-#include <QFile>
 #include <QFileDialog>
 #include <QFont>
-#include <QTextStream>
 #include <QMessageBox>
+#include <QTextStream>
+#include <string>
 
-LammpsGui::LammpsGui(QWidget *parent)
-  : QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
+#include "library.h"
+
+LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
+    QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
     current_file.clear();
-    current_line = 0;
+
+    QFont text_font;
     text_font.setFamily("monospace");
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
-    ui->textEdit->setCurrentFont(text_font);
+    ui->textEdit->document()->setDefaultFont(text_font);
 
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
     connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
@@ -32,15 +33,23 @@ LammpsGui::LammpsGui(QWidget *parent)
     connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
     connect(ui->actionClear, &QAction::triggered, this, &LammpsGui::clear);
-    connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
-    connect(ui->actionExecute_Line, &QAction::triggered, this, &LammpsGui::run_line);
-//    connect(ui->actionAbout, &QAction::triggered, this, &LammpsGui::about);
+    connect(ui->actionRun_Buffer, &QAction::triggered, this,
+            &LammpsGui::run_buffer);
+    connect(ui->actionExecute_Line, &QAction::triggered, this,
+            &LammpsGui::run_line);
+    //    connect(ui->actionAbout, &QAction::triggered, this,
+    //    &LammpsGui::about);
 
 #if !QT_CONFIG(clipboard)
     ui->actionCut->setEnabled(false);
     ui->actionCopy->setEnabled(false);
     ui->actionPaste->setEnabled(false);
 #endif
+
+    if (filename)
+        open_file(filename);
+    else
+        setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
 }
 
 LammpsGui::~LammpsGui()
@@ -51,26 +60,32 @@ LammpsGui::~LammpsGui()
 void LammpsGui::new_document()
 {
     current_file.clear();
-  current_line = 0;
-  ui->textEdit->setText(QString());
+    ui->textEdit->document()->setPlainText(QString());
     if (lammps_handle) lammps_close(lammps_handle);
     lammps_handle = nullptr;
+    setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
 }
 
 void LammpsGui::open()
 {
     QString fileName = QFileDialog::getOpenFileName(this, "Open the file");
+    open_file(fileName);
+}
+
+void LammpsGui::open_file(const QString &fileName)
+{
     QFile file(fileName);
     current_file = fileName;
-    current_line = 0;
     if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot open file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot open file: " + file.errorString());
         return;
     }
-    setWindowTitle(fileName);
+    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
     QTextStream in(&file);
     QString text = in.readAll();
-    ui->textEdit->setText(text);
+    ui->textEdit->document()->setPlainText(text);
+    ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
     file.close();
 }
 
@@ -86,10 +101,11 @@ void LammpsGui::save()
     }
     QFile file(fileName);
     if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot save file: " + file.errorString());
         return;
     }
-    setWindowTitle(fileName);
+    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
     QTextStream out(&file);
     QString text = ui->textEdit->toPlainText();
     out << text;
@@ -102,11 +118,12 @@ void LammpsGui::save_as()
     QFile file(fileName);
 
     if (!file.open(QFile::WriteOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot save file: " + file.errorString());
         return;
     }
     current_file = fileName;
-    setWindowTitle(fileName);
+    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
     QTextStream out(&file);
     QString text = ui->textEdit->toPlainText();
     out << text;
@@ -157,8 +174,12 @@ void LammpsGui::redo()
 
 void LammpsGui::run_buffer()
 {
+    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
+    int nargs    = sizeof(args) / sizeof(char *);
+
     clear();
-  if (!lammps_handle) lammps_handle = lammps_open_no_mpi(0, nullptr, nullptr);
+    if (!lammps_handle)
+        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
     if (!lammps_handle) return;
     std::string buffer = ui->textEdit->toPlainText().toStdString();
     lammps_commands_string(lammps_handle, buffer.c_str());
@@ -166,15 +187,23 @@ void LammpsGui::run_buffer()
 
 void LammpsGui::run_line()
 {
-  // dummy
+    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
+    int nargs    = sizeof(args) / sizeof(char *);
+
+    if (!lammps_handle)
+        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
+    if (!lammps_handle) return;
+
+    //    std::string buffer = ui->textEdit->toPlainText().toStdString();
+    //    lammps_commands_string(lammps_handle, buffer.c_str());
 }
 
 void LammpsGui::clear()
 {
     if (lammps_handle) {
         lammps_command(lammps_handle, "clear");
-    current_line = 0;
     }
+    ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
 
 void LammpsGui::about()

tools/lammps-gui/lammpsgui.h

@@ -1,22 +1,38 @@
+/* -*- 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 LAMMPSGUI_H
 #define LAMMPSGUI_H
 
 #include <QMainWindow>
-#include <QFont>
 #include <QString>
 
 QT_BEGIN_NAMESPACE
-namespace Ui { class LammpsGui; }
+namespace Ui {
+class LammpsGui;
+}
 QT_END_NAMESPACE
 
-class LammpsGui : public QMainWindow
-{
+class LammpsGui : public QMainWindow {
     Q_OBJECT
 
 public:
-    LammpsGui(QWidget *parent = nullptr);
+    LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr);
     ~LammpsGui();
 
+protected:
+    void open_file(const QString &filename);
+
 private slots:
     void new_document();
     void open();
@@ -35,9 +51,9 @@ private slots:
 
 private:
     Ui::LammpsGui *ui;
+
     QString current_file;
-    QFont text_font;
-    int current_line;
     void *lammps_handle;
 };
+
 #endif // LAMMPSGUI_H

tools/lammps-gui/lammpsgui.ui

@@ -25,7 +25,7 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="QTextEdit" name="textEdit"/>
+      <widget class="CodeEditor" name="textEdit"/>
      </item>
     </layout>
    </widget>

tools/lammps-gui/linenumberarea.cpp

@@ -0,0 +1,58 @@
+#include "codeeditor.h"
+
+int CodeEditor::lineNumberAreaWidth()
+{
+    int digits = 1;
+    int max = qMax(1, blockCount());
+    while (max >= 10) {
+        max /= 10;
+        ++digits;
+    }
+
+    int space = 3 + fontMetrics().horizontalAdvance(QLatin1Char('9')) * digits;
+
+    return space;
+}
+
+void CodeEditor::updateLineNumberAreaWidth(int /* newBlockCount */)
+{
+    setViewportMargins(lineNumberAreaWidth(), 0, 0, 0);
+}
+
+void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
+{
+    if (dy)
+        lineNumberArea->scroll(0, dy);
+    else
+        lineNumberArea->update(0, rect.y(), lineNumberArea->width(), rect.height());
+
+    if (rect.contains(viewport()->rect()))
+        updateLineNumberAreaWidth(0);
+}
+
+void CodeEditor::resizeEvent(QResizeEvent *e)
+{
+    QTextEdit::resizeEvent(e);
+
+    QRect cr = contentsRect();
+    lineNumberArea->setGeometry(QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
+}
+
+void CodeEditor::highlightCurrentLine()
+{
+    QList<QTextEdit::ExtraSelection> extraSelections;
+
+    if (!isReadOnly()) {
+        QTextEdit::ExtraSelection selection;
+
+        QColor lineColor = QColor(Qt::yellow).lighter(160);
+
+        selection.format.setBackground(lineColor);
+        selection.format.setProperty(QTextFormat::FullWidthSelection, true);
+        selection.cursor = textCursor();
+        selection.cursor.clearSelection();
+        extraSelections.append(selection);
+    }
+
+    setExtraSelections(extraSelections);
+}

tools/lammps-gui/linenumberarea.h

@@ -0,0 +1,38 @@
+/* -*- 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 LINENUMBERAREA_H
+#define LINENUMBERAREA_H
+
+#include "codeeditor.h"
+#include <QWidget>
+
+class LineNumberArea : public QWidget {
+public:
+    LineNumberArea(CodeEditor *editor) : QWidget(editor), codeEditor(editor) {}
+
+    QSize sizeHint() const override
+    {
+        return QSize(codeEditor->lineNumberAreaWidth(), 0);
+    }
+
+protected:
+    void paintEvent(QPaintEvent *event) override
+    {
+        codeEditor->lineNumberAreaPaintEvent(event);
+    }
+
+private:
+    CodeEditor *codeEditor;
+};
+#endif

tools/lammps-gui/main.cpp

@@ -5,7 +5,11 @@
 int main(int argc, char *argv[])
 {
     QApplication a(argc, argv);
-    LammpsGui w;
+
+    const char *infile = nullptr;
+    if (argc > 1) infile = argv[1];
+
+    LammpsGui w(nullptr, infile);
     w.show();
     return a.exec();
 }