[RMCProfile-users] Scale factor

[Alejandro Fernandez-Martinez]

Hi Helen,
Thanks for the feedback.
I think we have understood the problem better now. Actually, the scale 
factor fitting seems to be working OK. But somehow the F(q)_RMC that is 
generated by the code in the .out file looks more like a S(q) (indeed, 
if we multiply it by Q it looks like the F(q)_Exp). So we wonder if the 
code is actually fitting the F(q). I am pasting here a plot with both 
functions F(q)_RMC and F(q)_Exp, as reported in the .out file. Any idea 
about this? Is it maybe just a problem of output?
thanks





Le 09/04/2015 10:14, helen.playford at stfc.ac.uk a écrit :
>
> Hi Alex,
>
> When I’ve tested this the FITTED_SCALE keyword has worked as intended 
> for X-ray data (using the XRAY RECIPROCAL SPACE DATA :: keyword 
> block). There is a quirk in the programming where if you put a double 
> colon after it (like some other keywords have) then *this* keyword 
> will stop working. If you are using the keyword so it looks like:
>
> > FITTED_SCALE
>
> Then it ought to work. Maybe something else is causing problems? Could 
> you tell us a little bit more about your  simulations? What keyword 
> blocks/data do you have in your .dat file?
>
> Best wishes,
>
> Helen
>
> *From:*rmcprofile-users 
> [mailto:rmcprofile-users-bounces at rmcprofile.org] *On Behalf Of 
> *Alejandro Fernandez-Martinez
> *Sent:* 02 April 2015 14:56
> *To:* rmcprofile-users at rmcprofile.org
> *Subject:* [RMCProfile-users] Scale factor
>
> Dear list
>
> We are doing RMC simulations of X-ray data. We have included the 
> Fitted_scale keyword.  It looks to us that this is not working. Is 
> there any trick associated with the use of this keyword?
>
> Thanks
>
> Alex
>
> --
> Alex.Fernandez-Martinez at ujf-grenoble.fr  <mailto:Alex.Fernandez-Martinez at ujf-grenoble.fr>
> http://isterre.fr/alex-fernandez-martinez
>
>
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-- 
Alejandro Fernandez-Martinez
CNRS Research Scientist

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Alex.Fernandez-Martinez at ujf-grenoble.fr
http://isterre.fr/alex-fernandez-martinez

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