partial PDFs

fredmarlton

Hi all,

Does anyone have a good method for calculating partial PDFs in Topas?

You can repeat the refinement with sites commented out (to focus on the pairs of interest) and iters 0, but I'm assuming the scale factor needs to be adjusted and I'm not sure how to do this.

Any thoughts?

Thanks,
Fred

alancoelho

The only way at present is to comment out the sites not wanted. The scaling can be simplified using pdf_scale_simple which outputs:

S(r)/(Np r)

where Np is the number of atoms in the unit cell as determined by occ parameters and num_posns.

fredmarlton

Thanks Alan!