lksbath
Hi all,
I'm using the following macro from the local.inc:
macro Out_CIF_crystalmaker(file) {Out_CIF_crystalmaker_1(file) Out_CIF_crystalmaker_2(file)}
I would like only heavy atoms to be output from the second macro (Out_CIF_crystalmaker_2(file)) (below). Currently the hydrogen atoms are included and output as H023 0 0 0 0 0 0 and as such appear as squares when the CIF is viewed in Mercury. These lines are easy to delete in the output CIF but does anyone know a variation on the below to select heavy atoms only? Can I select certain types only in the first 'Get...' line?
macro Out_CIF_crystalmaker_2(file)
{
out file append
Out_String("\nloop_")
Out_String("\n_atom_site_aniso_label")
Out_String("\n_atom_site_type_symbol")
Out_String("\n_atom_site_aniso_U_11")
Out_String("\n_atom_site_aniso_U_22")
Out_String("\n_atom_site_aniso_U_33")
Out_String("\n_atom_site_aniso_U_12")
Out_String("\n_atom_site_aniso_U_13")
Out_String("\n_atom_site_aniso_U_23")
atom_out file append
load out_record out_fmt out_eqn
{
"\n%s" = Get_From_String(Get(current_atom), site);
" %s" = Get_From_String(Get(current_atom), atom);
" %V" = Get_From_String(Get(current_atom), u11);
" %V" = Get_From_String(Get(current_atom), u22);
" %V" = Get_From_String(Get(current_atom), u33);
" %V" = Get_From_String(Get(current_atom), u12);
" %V" = Get_From_String(Get(current_atom), u13);
" %V" = Get_From_String(Get(current_atom), u23);
}
}
Thanks,
Lucy