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<p style="margin-top:0;margin-bottom:0">Hi Clemens,</p>
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<p style="margin-top:0;margin-bottom:0">Your attachments were stripped by the mailing list software. </p>
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<p style="margin-top:0;margin-bottom:0">But I think it needs a G(r) data file already offset, where the limit G(r<rmin)=-1 and G(r=infty)=0 then in the RMC input file you choose <span> > CONSTANT_OFFSET :: 0.000</span><span style="font-size: 12pt;">.</span></p>
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<p style="margin-top:0;margin-bottom:0">Let me know if it works, or send me a private e-mail if you need, I can send you my working directory with an example.</p>
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<p style="margin-top:0;margin-bottom:0">Best wishes,</p>
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<p style="margin-top:0;margin-bottom:0">James</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> rmcprofile-users <rmcprofile-users-bounces@shadow.nd.rl.ac.uk> on behalf of Clemens Prescher <clemens.prescher@gmail.com><br>
<b>Sent:</b> 15 May 2018 13:30:08<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> [RMCProfile-users] G(r) from X-ray diffraction data</font>
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<div class="PlainText">Hi there,<br>
<br>
i have problems figuring out how X-ray derived PDF should be correctly<br>
inputted into RMCProfile.<br>
<br>
On page 157 in the RMCProfile manual it is written that the X-ray G(r)<br>
needs to be normalised so that it is scaled from 0 to 1. This is exactly<br>
the format i have. However, if I init my calculation and plot the "PDFs of<br>
rmc fit" using rmcplot it has an offset (please see the attached figure "<br>
gr_without_offset.ps")<br>
<br>
It is clear, that the RMC fit is actually normalized to 0 when going into<br>
infinity.<br>
<br>
I thought, this might just a result by subtracting 1 from the previously 0<br>
to 1 normalized G(r). But after several iterations using an offset of -1 it<br>
became clear that low part is not normlized to -1. (see the<br>
"gr_with_offset" figure attached).<br>
<br>
In the manual it is also written that G(r) goes from -(sum c_j b_j)² to 0.<br>
But for X-ray this does not make sense due to q-dependent form factors...<br>
<br>
Can you please explain me how i should transform my data?<br>
<br>
Best wishes,<br>
Clemens<br>
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