write_atoms
Write_atoms
Description: write out coordinates for Atoms
Contributed by: John Evans
macro write_atoms(file) { out file 'append' Out_String("\nTITL output from topas") Out(Get(sp_grp_char), "\nSPGP %s") Out(Get(a), "\nCELL %f") Out(Get(b), " %f") Out(Get(c), " %f") Out(Get(al), " %f") Out(Get(be), " %f") Out(Get(ga), " %f") Out_String("\nFIELDS LAB COO TFB") atom_out file append load out_record out_fmt out_eqn { "\n%-7s" = Get_From_String(Get(current_atom), site); " %9.5f" = Get_From_String(Get(current_atom), x); " %9.5f" = Get_From_String(Get(current_atom), y); " %9.5f" = Get_From_String(Get(current_atom), z); ' " %9.5f" = Get_From_String(Get(current_atom), occ); " \n%9.5f" = Get_From_String(Get(current_atom), beq); } }
write_atoms.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1