private void initialize(LAMMPSsettings settings)
{
lammps_command(lmp, "units " + settings.units);
lammps_command(lmp, "boundary " + settings.boundary);
lammps_command(lmp, "atom_style " + settings.atom_style);
lammps_command(lmp, "pair_style " + settings.pair_style);
//can choose not to have bonds, angles, dihedrals, or special bonds
if (settings.bond_style != "")
{
lammps_command(lmp, "bond_style " + settings.bond_style);
}
if (settings.angle_style != "")
{
lammps_command(lmp, "angle_style " + settings.angle_style);
}
if (settings.dihedral_style != "")
{
lammps.lammps_command(lmp, "dihedral_style " + settings.dihedral_style);
}
if (settings.improper_style != "")
{
lammps.lammps_command(lmp, "improper_style " + settings.improper_style);
}
if (settings.special_bonds != "")
{
lammps.lammps_command(lmp, "special_bonds " + settings.special_bonds);
}
}
public lammps(LAMMPSsettings settings)
{
//void* lamp;
//lammps_open_no_mpi(0,null,&lamp);
//lmp=new HandleRef(this,new IntPtr(lamp));
//first entry must be empty
string[] lmparg = new string[] { "", "-screen", "none" };
//lmp=new HandleRef(this,lammps_open_no_mpi(3,lmparg));
lmp = lammps_open_no_mpi(3, lmparg);
initialize(settings);
}
public lammps(LAMMPSsettings settings, string[] lmparg)
{
lmp = lammps_open_no_mpi(lmparg.Length, lmparg);
initialize(settings);
}