Re: [sdpd] GFourier Tips & Tricks?

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

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>I'm learning to use GFourier.
>Anyone who could share his (her) experience with me will be greatly
>appreciated!
>Is there any tutorial somewhere?

No tutorial to my knowledge. Even not at CCP14...

The trick is to make prepare by Fullprof the .inp file necessary 
in GFourier. This is made by choosing JFOU = 3 like below :

JFOU      prepares CODFIL.FOU
(Fou) = 1 Cambridge format
       = 2 Shelxs format
           (Prepares also the file CODFILn.SHX)
       = 3 FOURIER format
           (Prepares also the file CODFILn.INP)

Run Fullprof.

Then, you may edit that .inp file which may have default values
not corresponding to your desires. Read the GFourier manual,
and see if you want a Fourier diffrerence or something else,
and change the options if necessary, and how many peaks
you want to be listed, etc. The program is rather simple to use.

This is the shortest tutorial possible.

Best,

Armel Le Bail
http://www.cristal.org/course/