topas wiki

Output refinement fit in IUCr-friendly CIF format

Using Get(weighting) should work with fixed and variable step/counts. pdCIFplot seems happy with everything thrown at it so far

macro Out_PowderCIFDataBlock(file)
{
   out file
   Out_String("loop_")
   Out_String("\n_pd_proc_point_id")
   Out_String("\n_pd_meas_2theta_scan")
   Out_String("\n_pd_calc_intensity_total")
   Out_String("\n_pd_proc_intensity_total")
   Out_String("\n_pd_proc_ls_weight")
   Out_String("\n")      
   xdd_out file append load out_record out_fmt out_eqn
   {
" %9.0f" = Xi+1;
" %11.5f" = X;
" %11.5f" = Ycalc;
" %11.5f" = Yobs;
" %11.5f\n" = Get(weighting);
   }
}