topas wiki

Output .xtl Format

Write out atoms in the old insight .xtl format, which is still used by some packages.

macro Out_xtl(file) {
   out file
   Out_String("TITLE ")
   Out(Get(phase_name))
   Out_String("\nCELL\n")
   Out(Get(a), "%9.4f")
   Out(Get(b), "%9.4f")
   Out(Get(c), "%9.4f")
   Out(Get(al), "%9.4f")
   Out(Get(be), "%9.4f")
   Out(Get(ga), "%9.4f")
   Out_String("\nATOMS")
   Out_String("\nNAME X Y Z")
   atom_out file append
   load out_record out_fmt out_eqn
   {
      "\n%-4s" = Get_From_String(Get(current_atom), atom);
      "%11.8f " = Get_From_String(Get(current_atom), x);
      " %11.8f " = Get_From_String(Get(current_atom), y);
      " %11.8f " = Get_From_String(Get(current_atom), z);
   }
   out file append
   Out_String("\nEOF")
}