How to plot in other ways

conghj

Dear all,

Does anybody know how to plot the experimental/calculated PXRD data and their differences with all the HKL markers other than the GUI when finishing the Rietveld refinement? Can we export them to the local disk?

Thanks in advance.

HJ

johnsoevans

Dear HJ,

I don't think you can display all markers. You can write hkl values to a file at the end of the refinement. If you look in topas.inc you'll find some macros that you could modify to do exactly what you want. A typical section might be as below.

John

phase_out filename.hkl load out_record out_fmt out_eqn {
"%14.5f" = 2* ArcSin(Lam/(2*D_spacing)) * (360/(2*Pi));
" %3.0f" = H;
" %3.0f" = K;
" %3.0f\n" = L;