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initialize system with commands up to first run/minimize to have initial snapshot

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This commit is contained in:
Axel Kohlmeyer
2023-09-05 22:18:25 -04:00
parent aaad6cffba
commit 0b5ce04638
1 changed files with 22 additions and 3 deletions
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19
tools/lammps-gui/lammpsgui.cpp
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@ -1084,11 +1084,30 @@ void LammpsGui::render_image()
// LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
if (!lammps.is_running()) { if (!lammps.is_running()) {
start_lammps(); start_lammps();
if (!lammps.extract_setting("box_exist")) {
// there is no current system defined yet.
// so we select the input from the start to the first run or minimize command
// add a run 0 and thus create the state of the initial system without running.
// this will allow us to create a snapshot image.
auto saved = ui->textEdit->textCursor();
if (ui->textEdit->find(QRegularExpression(QStringLiteral("^\\s*(run|minimize)\\s+")))) {
auto cursor = ui->textEdit->textCursor();
cursor.movePosition(QTextCursor::PreviousBlock);
cursor.movePosition(QTextCursor::EndOfLine);
cursor.movePosition(QTextCursor::Start, QTextCursor::KeepAnchor);
auto selection = cursor.selectedText().replace(QChar(0x2029), '\n');
selection += "run 0 pre yes post no";
ui->textEdit->setTextCursor(saved);
lammps.command("clear");
lammps.commands_string(selection.toStdString().c_str());
}
// still no system box. bail out with a suitable message
if (!lammps.extract_setting("box_exist")) { if (!lammps.extract_setting("box_exist")) {
QMessageBox::warning(this, "ImageViewer Error", QMessageBox::warning(this, "ImageViewer Error",
"Cannot create snapshot image without a system box"); "Cannot create snapshot image without a system box");
return; return;
} }
}
// if configured, delete old image window before opening new one // if configured, delete old image window before opening new one
if (QSettings().value("imagereplace", false).toBool()) delete imagewindow; if (QSettings().value("imagereplace", false).toBool()) delete imagewindow;
imagewindow = new ImageViewer(current_file, &lammps); imagewindow = new ImageViewer(current_file, &lammps);