[RMCProfile-users] How to generate *.TBL file for RMCProfile refinement

[Helen Playford - UKRI STFC]

Dear all,

Victor is correct - at present you may need to use the original GSAS to generate this file (although you can use another file type, e.g. .cif, to generate an RMCProfile configuration, this won't generate the files for the Bragg data refinement).

Regarding GSAS-II we are working closely with Bob von Dreele and the interface between GSAS-II and RMCProfile is very nearly at the stage where we can release it to users - please watch this space!

Best wishes,
Helen

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Poree Victor Alexis (PSI)
Sent: 27 January 2020 14:21
To: rmcprofile-users at shadow.nd.rl.ac.uk
Subject: Re: [RMCProfile-users] How to generate *.TBL file for RMCProfile refinement

Dear Tristan,

The PUBTABLE function is a feature of GSAS ("1") and is not present in GSAS-II. The common way to proceed was to refine the data using the first GSAS program, from which you could then obtain the required files. However, a new version of GSAS-II was discussed recently, which could be compatible with RMCProfile.

Best regards,

Victor Porée
----------------------------
Laboratory for Neutron Scattering and Imaging (LNS) Paul Scherrer Institut WHGA 142 Forschungsstrasse 111
5232 Villligen PSI
Phone: +41 56 310 36 23
victor.poree at psi.ch
 



On 27.01.20, 15:13, "rmcprofile-users on behalf of Tristan Barbier" <rmcprofile-users-bounces at shadow.nd.rl.ac.uk on behalf of tristan.barbier at ensicaen.fr> wrote:

    Dear, 
    
    I am a new RMCProfile user and I am emailing you regarding a very simple question (all my apologies for that). 
    After doing all the tutorials I am trying to start performing my first real refinement, 
    however, I am not able to create the *.TBL file by using GSAS-II software. 
    The tutorial says that using the PUBTABLE function, GSAS software can produce such a file.  
    
    Do GSAS-II still able to produce such a file? 
    Is it possible to use another file format through data2config for generating the files we need for the refinement?  
    
    Thank you very much for your help, 
    
    Best Regards,
    
    Tristan 
    	Tristan BARBIER
    Maître de conférences - Laboratoire CRISMAT : +33(0)2 31 45 26 17
    6, boulevard Maréchal Juin - CS 45053 - 14050 Caen cedex 4
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