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Re: [sdpd] GSAS reflection file
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________________________________<br>
From: Armel Le Bail <<a href="mailto:armel.le_bail%40univ-lemans.fr";>armel.le_bail...@univ-lemans.fr</a>><br>
To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a><br>
Sent: Monday, September 5, 2011 3:46 PM<br>
Subject: Re: [sdpd] GSAS reflection file<br>
<br>
 <br>
<br>
>Taking into account that >30% of scientists develop their own codes <br>
>that makes me think.<br>
<br>
IMHO, 100% of real crystallographers should be able to develop some codes,<br>
even tiny codes. This would distinguishes them from crystallography code users.<br>
<br>
>Actually I need one more recipe: how to start.<br>
<br>
OK, one more recipe.<br>
Thank you for quick recipe.<br>
But your recommendation to develop, at least, own "pocket tools"<br>
has stated other question:<br>
1) what language is the most suitable for beginners (fortran, python, etc)?<br>
<br>
You may start by using the small code G2EXPO developped for you,<br>
according to your informations. This FORTRAN code delivered with an executable<br>
for Windows, will read a yourname.ref file containing a list of <br>
unformated lines with :<br>
<br>
HKL, mult, sth/lam, 100*2TH, FWHM, FoSq, sig, Fobs, obs , phase<br>
for instance like this one :<br>
1 0 0 2 0.03 10000.00 0.04 10000. 0.001 100. 3456. 180.000<br>
<br>
and write quickly a yourname.hkl file containing<br>
<br>
HKL, FWHM, FoSq in 3i4,2f15.4 format :<br>
1 0 0 0.0400 10000.0000<br>
<br>
Stuff available with test files, code and executable at :<br>
<a href="http://www.cristal.org/ftp/G2EXPO.zip";>http://www.cristal.org/ftp/G2EXPO.zip</a><br>
<br>
Note that if additional lines are present are the beginning of the .ref file<br>
(.ref extension needed), or if there are no space between the numerical<br>
values inside, the software will not work.<br>
<br>
Best wishes,<br>
<br>
Armel<br>
<br>
PS - Why not using ESPOIR and FULLPROF using and producing<br>
compatible files rather than EXPO and GSAS ?<br>
Because of different implementation of P. Stephens's phenomenological model<br>
in GSAS/Fullprof/Jana2006. Besides later is of choice to me when working with<br>
SIRPOW/EXPO family of codes.<br>
<br>
Sincerely,<br>
Riffat<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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