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<p><font face="Liberation Mono">Dear Yuanpeng,</font></p>
<p><font face="Liberation Mono">May I ask for a copy of the
yet-to-be-released version of the package -- for both Win and
Linux please, including the keywords. We have got some x-ray
data to be tested. </font></p>
<p><font face="Liberation Mono">Cheers,</font></p>
<p><font face="Liberation Mono">Kaustuv<br>
</font></p>
<p><br>
</p>
<br>
<div class="moz-cite-prefix">On 17.05.2018 16:57, Yuanpeng Zhang
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:dbc04693-0963-3b9a-9223-7b2b089aabb5@ornl.gov">Hi
Clemens,
<br>
<br>
In the current public release of RMCProfile, it seems that we do
have some problems with the normalization for X-ray data due to
the q-dependent form factors. Therefore the normalization may not
be so straightforward as it is for neutron. Actually, if you have
a look at the manual in the section introducing the
'XRAY_REAL_SPACE_DATA' keyword, you may probably notice that we
have different options for the normalization.
<br>
<br>
I have ever looked at your attached pictures showing the problem
you described, but since the mailing list gets rid of the
attachment so I cannot see it now. So can I ask you to share with
me (email: <a class="moz-txt-link-abbreviated" href="mailto:zhangy3@ornl.gov">zhangy3@ornl.gov</a>) your previously attached pictures?
Also could you please share with the whole folder in which you ran
the RMCProfile so I can have a look and see whether I can help
solving the problem? Thank you!
<br>
<br>
Meanwhile, we are currently working on a new way for the X-ray
data fitting in RMCProfile, and in the new version we do the
Fourier transform internally in RMCProfile so we don't need to
provide the real space data by ourselves. The only thing we need
is to provide the reciprocal space data and give the program a
keyword saying we also want to fit in real space. The program now
is not available to public yet, but if you want to have a try, I
can send the package to you (if you tell me which operating system
you are using).
<br>
<br>
Cheers,
<br>
Yuanpeng
<br>
<br>
<br>
*Dr. Yuanpeng Zhang*
<br>
Postdoctoral Research Associate
<br>
Chemical and Engineering Materials Division
<br>
Neutron Science Directorate
<br>
<br>
Oak Ridge National Laboratory
<br>
1 Bethel Valley Road
<br>
Bldg. 8600, Room C-509-C, Mailstop 6454
<br>
Oak Ridge, TN 37831-6475
<br>
Mobile | 865-335-4818
<br>
Email | <a class="moz-txt-link-abbreviated" href="mailto:zhangy3@ornl.gov">zhangy3@ornl.gov</a> <a class="moz-txt-link-rfc2396E" href="mailto:zhangy3@ornl.gov"><mailto:zhangy3@ornl.gov></a> | Web |
aipeng1990.life <a class="moz-txt-link-rfc2396E" href="http://aipeng1990.life"><http://aipeng1990.life></a>
<br>
On 05/15/2018 08:30 AM, Clemens Prescher wrote:
<br>
<blockquote type="cite">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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