[RMCProfile-users] Does XRAY_REAL_SPACE_DATA keyword implemented?

[Eduard Levin]

Dear Martin,

thank you very much for the comment.
Yes, indeed, I planned to use D(r) extracted with GudrunX, but then I
realized I cannot specify this kind of data, unfortunately.

Kind regards,
Eduard

2016-12-06 12:41 GMT+03:00 Martin Dove <martin.dove at qmul.ac.uk>:

> Dear Eduard
>
> The assumption we (developers) have made is that you will use the
> scattering data for x-rays. The x-ray PDF is slightly contrived in that it
> attempts to deconvolve the effects of the electrons (which scatter the
> x-rays) by a method that can only at best treat atoms as average atoms. So
> the x-ray PDF for materials containing more than one atom type is not quite
> the same as the neutron PDF, where the scattering is from the point-size
> nuclei.
>
> It is my intention one day to try to build in support for x-ray PDFs but
> that will be done in a different way to how RMCProfile currently works.
>
> You can treat it like a neutron one and feed in manually the effective
> scattering lengths (namely the atomic number) but take account of my
> warning that the x-ray PDF is not really a properly-weighted PDF.
>
> Best wishes
>
> Martin
>
>
> > On 30 Nov 2016, at 14:45, Eduard Levin <sliderzzzzz at gmail.com> wrote:
> >
> > Dear all,
> >
> > I'm just starting with RMCProfile, and I have some synchrotron data I'd
> > like to model. The problem is that, in the manual, it's not specified
> that
> > G(r) from X-Rays could be used. (I can make it mimic neutron data, but
> > maybe there's a batter way.)
> > Is it related to version 6.5.2 exclusively, and is changed in recent
> > releases, or should I try using G(r) as if they're from neutron
> scattering?
> >
> > Kind regards,
> > Eduard Levin
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