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write_atoms [topas wiki]

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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