lgermann
Hi,
I was looking for a command / macro which produces an automatic output with atomic coordinates or in general information of interest during a simulated annealing whenever the r_wp drops under a certain value.
I would like to combine the macro below with an if command but I do not know how I can write it in such a way that it works (whatever I tried failed for different reasons).
macro Out_SA(file)
{
out file append
Out_String("\nloop_")
# Out(Get(r_wp), "\n_r_wp %V")
# Out(Get(r_p), "\nr_p_ %f")
# Out(Get(gof), "\ngof_ %f")
Out_String("\n_atom_site_aniso_label")
Out_String("\n_atom_site_type_symbol")
Out_String("\n_atom_site_fract_x")
Out_String("\n_atom_site_fract_y")
Out_String("\n_atom_site_fract_z")
Out_String("\n_atom_site_occupancy")
Out_String("\n_atom_site_multiplicity")
atom_out file append
load out_record out_fmt out_eqn
{
"\n%s" = Get_From_String(Get(current_atom), site);
" %V" = Get_From_String(Get(current_atom), atom);
" %V" = Get_From_String(Get(current_atom), x);
" %V" = Get_From_String(Get(current_atom), y);
" %V" = Get_From_String(Get(current_atom), z);
" %3.0f" = Get_From_String(Get(current_atom), occ);
" %3.0f" = Get_From_String(Get(current_atom), num_posns);
}
}
Anybody an idea? :)
greets,
Luzia
lgermann
Hi Alan,
Actually I already tried the first command, but I always got " Cannot find parent rt_app_3 " as error message
Second command does not work either :-/
Wasn´t there once a discussion on a TOPAS meeting about similar issues for charge flipping? (to create an output for the best 10 solutions)
Cheers,
Luzia