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add support to run LAMMPS on the file instead of the edit buffer

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This commit is contained in:
Axel Kohlmeyer
2023-08-25 15:12:48 -04:00
parent f94d00d435
commit c61aaa81d2
7 changed files with 123 additions and 53 deletions
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59
tools/lammps-gui/lammpsgui.cpp
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@ -211,6 +211,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
connect(ui->actionRun_File, &QAction::triggered, this, &LammpsGui::run_file);
connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
connect(ui->actionSet_Variables, &QAction::triggered, this, &LammpsGui::edit_variables);
connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::render_image);
@ -810,13 +811,34 @@ void LammpsGui::run_done()
dirstatus->show();
}
void LammpsGui::run_buffer()
void LammpsGui::do_run(bool use_buffer)
{
if (lammps.is_running()) {
QMessageBox::warning(this, "LAMMPS GUI Error",
"Must stop current run before starting a new run");
return;
}
if (!use_buffer && ui->textEdit->document()->isModified()) {
QMessageBox msg;
msg.setWindowTitle("Unsaved Changes");
msg.setWindowIcon(windowIcon());
msg.setText(QString("The buffer ") + current_file + " has changes");
msg.setInformativeText("Do you want to save the buffer before running LAMMPS?");
msg.setIcon(QMessageBox::Question);
msg.setStandardButtons(QMessageBox::Yes | QMessageBox::Cancel);
int rv = msg.exec();
switch (rv) {
case QMessageBox::Yes:
save();
break;
case QMessageBox::Cancel: // falthrough
default:
return;
break;
}
}
QSettings settings;
progress->setValue(0);
dirstatus->hide();
@ -836,12 +858,17 @@ void LammpsGui::run_buffer()
clear();
capturer->BeginCapture();
// always add final newline since the text edit widget does not
char *input = mystrdup(ui->textEdit->toPlainText().toStdString() + "\n");
is_running = true;
runner = new LammpsRunner(this);
is_running = true;
if (use_buffer) {
// always add final newline since the text edit widget does not
char *input = mystrdup(ui->textEdit->toPlainText().toStdString() + "\n");
runner->setup_run(&lammps, input, nullptr);
} else {
char *fname = mystrdup(current_file.toStdString());
runner->setup_run(&lammps, nullptr, fname);
}
runner = new LammpsRunner(this);
runner->setup_run(&lammps, input);
connect(runner, &LammpsRunner::resultReady, this, &LammpsGui::run_done);
connect(runner, &LammpsRunner::finished, runner, &QObject::deleteLater);
runner->start();
@ -852,8 +879,12 @@ void LammpsGui::run_buffer()
logwindow->setReadOnly(true);
logwindow->setCenterOnScroll(true);
logwindow->moveCursor(QTextCursor::End);
logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
current_file);
if (use_buffer)
logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
current_file);
else
logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on file - " +
current_file);
logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
QFont text_font;
text_font.fromString(settings.value("textfont", text_font.toString()).toString());
@ -872,8 +903,12 @@ void LammpsGui::run_buffer()
// if configured, delete old log window before opening new one
if (settings.value("chartreplace", false).toBool()) delete chartwindow;
chartwindow = new ChartWindow(current_file);
chartwindow->setWindowTitle("LAMMPS-GUI - Thermo charts from running LAMMPS on buffer - " +
current_file);
if (use_buffer)
chartwindow->setWindowTitle("LAMMPS-GUI - Thermo charts from running LAMMPS on buffer - " +
current_file);
else
chartwindow->setWindowTitle("LAMMPS-GUI - Thermo charts from running LAMMPS on file - " +
current_file);
chartwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
chartwindow->setMinimumSize(400, 300);
shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), chartwindow);
@ -1092,8 +1127,8 @@ void LammpsGui::preferences()
QSettings settings;
int oldthreads = settings.value("nthreads", 1).toInt();
int oldaccel = settings.value("accelerator", AcceleratorTab::None).toInt();
bool oldecho = settings.value("echo", 0).toBool();
bool oldcite = settings.value("cite", 0).toBool();
bool oldecho = settings.value("echo", 0).toBool();
bool oldcite = settings.value("cite", 0).toBool();
Preferences prefs(&lammps);
if (prefs.exec() == QDialog::Accepted) {