diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d2bf67a97b..68b29d4830 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -325,35 +325,35 @@ void LammpsGui::start_exe() QAction *act = qobject_cast(sender()); if (act) { auto exe = act->data().toString(); - QString datacmd = "write_data "; + QString datacmd = "write_data '"; QDir datadir(QDir::tempPath()); QFile datafile(datadir.absoluteFilePath(current_file + ".data")); - datacmd += datafile.fileName(); + datacmd += datafile.fileName() + "'"; if (exe == "vmd") { QStringList args; - QFile vmdfile(datadir.absoluteFilePath(current_file + ".vmd")); + QFile vmdfile(datadir.absoluteFilePath("tmp-loader.vmd")); vmdfile.open(QIODevice::WriteOnly); vmdfile.write("package require topotools\n"); - vmdfile.write("topo readlammpsdata "); + vmdfile.write("topo readlammpsdata {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write("\ntopo guessatom lammps data\n"); - vmdfile.write("animate write psf "); + vmdfile.write("}\ntopo guessatom lammps data\n"); + vmdfile.write("animate write psf {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(".psf\nanimate write dcd "); + vmdfile.write(".psf}\nanimate write dcd {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(".dcd\nmol delete top\nmol new "); + vmdfile.write(".dcd}\nmol delete top\nmol new {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(".psf type psf waitfor all\nmol addfile "); + vmdfile.write(".psf} type psf waitfor all\nmol addfile {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(".dcd type dcd waitfor all\nfile delete "); + vmdfile.write(".dcd} type dcd waitfor all\nfile delete {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(" "); + vmdfile.write("} {"); vmdfile.write(vmdfile.fileName().toLocal8Bit()); - vmdfile.write(" "); + vmdfile.write("} {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(".dcd "); + vmdfile.write(".dcd} {"); vmdfile.write(datafile.fileName().toLocal8Bit()); - vmdfile.write(".psf\n"); + vmdfile.write(".psf}\n"); vmdfile.close(); args << "-e" << vmdfile.fileName(); lammps.command(datacmd.toLocal8Bit());