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Hi Helen,<br>
Thanks for the feedback.<br>
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?<br>
thanks<br>
<img src="cid:part1.08000104.07090206@ujf-grenoble.fr" alt=""><br>
<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">Le 09/04/2015 10:14,
<a class="moz-txt-link-abbreviated" href="mailto:helen.playford@stfc.ac.uk">helen.playford@stfc.ac.uk</a> a écrit :<br>
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<div class="WordSection1">
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi
Alex,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">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
<b>this</b> keyword will stop working. If you are using the
keyword so it looks like:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">>
FITTED_SCALE<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">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?<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best
wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<div>
<div style="border:none;border-top:solid #B5C4DF
1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif""
lang="EN-US">From:</span></b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif""
lang="EN-US"> rmcprofile-users
[<a class="moz-txt-link-freetext" href="mailto:rmcprofile-users-bounces@rmcprofile.org">mailto:rmcprofile-users-bounces@rmcprofile.org</a>]
<b>On Behalf Of </b>Alejandro Fernandez-Martinez<br>
<b>Sent:</b> 02 April 2015 14:56<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
<b>Subject:</b> [RMCProfile-users] Scale factor<o:p></o:p></span></p>
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</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">Dear list<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">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?<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Thanks<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Alex<br>
<br>
<o:p></o:p></p>
</div>
<pre><span style="font-family:".Helvetica NeueUI","serif"">--</span><o:p></o:p></pre>
<pre><a moz-do-not-send="true" href="mailto:Alex.Fernandez-Martinez@ujf-grenoble.fr"><span style="font-family:".Helvetica NeueUI","serif"">Alex.Fernandez-Martinez@ujf-grenoble.fr</span></a><o:p></o:p></pre>
<pre><a moz-do-not-send="true" href="http://isterre.fr/alex-fernandez-martinez"><span style="font-family:".Helvetica NeueUI","serif"">http://isterre.fr/alex-fernandez-martinez</span></a><o:p></o:p></pre>
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<br>
<pre class="moz-signature" cols="72">--
Alejandro Fernandez-Martinez
CNRS Research Scientist
ISTerre
1381 Rue de la Piscine
38041 Grenoble
France
Office: +33 4 76 63 51 97
Cell: +33 6 98 87 39 14
Fax : +33 4 76 63 52 01
<a class="moz-txt-link-abbreviated" href="mailto:Alex.Fernandez-Martinez@ujf-grenoble.fr">Alex.Fernandez-Martinez@ujf-grenoble.fr</a>
<a class="moz-txt-link-freetext" href="http://isterre.fr/alex-fernandez-martinez">http://isterre.fr/alex-fernandez-martinez</a>
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