[RMCProfile-users] Folding the larger RMC model into a single unit cell

[matt.tucker at stfc.ac.uk]

Hi

In the next release of RMCProfile most (if not all) of the utility/analysis programs will be able to read both rmc6f and cfg format. We will also add a section to the manual giving a brief description of what they do so that should make them more useful. 

Martin: We can also bundle up your programs if you think it will be useful for the current version or should we wait for the next major release?

Best wishes,
Matt   

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Martin Dove
Sent: 02 November 2015 10:03
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Folding the larger RMC model into a single unit cell

Hi

Actually using the rmc6f format gives you all the information for this, and we have programs to do this without having to go down the route of converting to the cfg format. If anyone wants the code please let me know.

Best wishes

Martin


> On 2 Nov 2015, at 09:45, Nicholas Funnell <nicholas.funnell at chem.ox.ac.uk> wrote:
> 
> Dear Bo,
> 
> This is possible using the ‘unitcell’ command in the RMCProfile window. You will need to first make sure that your configuration file is in a .cfg format, which you can do with the data2config utility: ‘data2config -rmc3 *filename*’, where ‘filename’ is the file you want to convert from (e.g. a .rmc6f or .cssr).
> The unitcell utility will then ask for the number of repeat cells in each direction, that make up your supercell.
> 
> Best wishes,
> Nick
> 
> 
>> On 29 Oct 2015, at 19:34, Bo Jiang <bo.jiang at ntnu.no> wrote:
>> 
>> Hi everyone,
>>       I am working with PDF data collected from X-ray synchrotron source from ESRF, and I have got the final RMC model. Is there anyone know how to fold the larger RMC model into a single unit cell?
>> 
>> Thank you very much!
>> 
>> Bo
>> 
>> 
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> 
> 
> ----------------------------------------------------------------------
> Nicholas Funnell
> Post-Doctoral Research Associate (Goodwin Group) Inorganic Chemistry 
> Laboratory University of Oxford
> Phone: 01865 272698
> 
> 
> 
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