void ApbsDialog::saveInputFile()
{
QString fileName =
QFileDialog::getSaveFileName(this, tr("Save APBS Input File"),
"apbs.in", tr("ABPS Input (*.in)"));
if (!fileName.isEmpty()) {
saveInputFile(fileName);
QMessageBox::information(this, tr("Success"),
tr("Input file written to '%1'").arg(fileName));
}
}
void MOPACInputDialog::computeClicked()
{
if (m_process != 0) {
QMessageBox::warning(this, tr("MOPAC Running."),
tr("MOPAC is already running. Wait until the previous calculation is finished."));
return;
}
QString fileName = saveInputFile(ui.previewText->toPlainText(), tr("MOPAC Input Deck"), QString("mop"));
if (fileName.isEmpty())
return;
QFileInfo info(mopacPath);
if (!info.exists() || !info.isExecutable()) {
QMessageBox::warning(this, tr("MOPAC Not Installed."),
tr("The MOPAC executable, cannot be found."));
return;
}
m_process = new QProcess(this);
QFileInfo input(fileName);
m_process->setWorkingDirectory(input.absolutePath());
QStringList arguments;
arguments << fileName;
m_inputFile = fileName; // save for reading in output
m_process->start(mopacPath, arguments);
if (!m_process->waitForStarted()) {
QMessageBox::warning(this, tr("MOPAC failed to start."),
tr("MOPAC did not start. Perhaps it is not installed correctly."));
}
connect(m_process, SIGNAL(finished(int)), this, SLOT(finished(int)));
m_progress = new QProgressDialog(this);
m_progress->setRange(0,0); // indeterminate progress
m_progress->setLabelText(tr("Running MOPAC calculation..."));
m_progress->show();
connect(m_progress, SIGNAL(canceled()), this, SLOT(stopProcess()));
}
void ApbsDialog::runApbs()
{
saveInputFile("apbs.in");
// run apbs
QStringList arguments;
arguments.append("apbs.in");
QProcess process;
process.start("apbs", arguments);
// FIXME: show progress dialog
process.waitForFinished();
if (process.exitStatus() == QProcess::NormalExit) {
m_cubeFileName = "pot-PE0.dx";
ApbsOutputDialog dialog(this);
connect(&dialog, SIGNAL(accepted()), this, SLOT(accept()));
int code = dialog.exec();
if (code == QDialog::Accepted) {
m_loadStructureFile = dialog.loadStructureFile();
m_loadCubeFile = dialog.loadCubeFile();
}
else {
m_loadStructureFile = false;
m_loadCubeFile = false;
}
}
else {
m_loadStructureFile = false;
m_loadCubeFile = false;
QMessageBox::critical(this, tr("Error"),
tr("Error running APBS: %1").arg(
process.readAllStandardError().constData()));
}
}
void MOPACInputDialog::generateClicked()
{
//saveInputFile();
saveInputFile(ui.previewText->toPlainText(), tr("MOPAC Input Deck"), QString("mop"));
}
