[RMCProfile-users] G(r) from X-ray diffraction data

Fri May 18 15:20:10 BST 2018

Hi All,

Here is the link to the current beta version of RMCProfile, with which the X-ray real space data is processed internally:

https://sourceforge.net/projects/rmcprofile/files/Version_6.7.3_Beta/

You are all welcome to test the program and report any problems you come across so we can do more work to improve it.

I have updated the documentation accordingly so if you search for 'XRAY_RECIPROCAL_SPACE_DATA' keyword, you should find what you may need to run the X-ray data.

Also in the SourceForge page, you could find links to all the previous versions of RMCProfile. The version information for either the main 'rmcprofile' program (printed at the very top of the output) or the tools (usually, by following the tool program with a '-version' flag) coming together with the package will/could be printed out per request. We hope this may help with respect to that when you come across with problems running the program, you can report the problem together with the version number specifically so we can better help solving the problem accordingly.

Cheers,
Yuanpeng

--

Dr. Yuanpeng Zhang
Postdoctoral Research Associate
Chemical and Engineering Materials Division
Neutron Science Directorate

Oak Ridge National Laboratory
1 Bethel Valley Road
Bldg. 8600, Room C-509-C, Mailstop 6454
Oak Ridge, TN 37831-6475
Mobile | 865-335-4818
Email | zhangy3 at ornl.gov | Web | https://dcvps.aipeng1990.com

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Kaustuv Datta
Sent: Thursday, May 17, 2018 12:22
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] G(r) from X-ray diffraction data

Dear Yuanpeng,

May I ask for a copy of the yet-to-be-released version of the package -- for both Win and Linux please, including the keywords. We have got some x-ray data to be tested.

Cheers,

Kaustuv

On 17.05.2018 16:57, Yuanpeng Zhang wrote:
> Hi Clemens,
>
> In the current public release of RMCProfile, it seems that we do have 
> some problems with the normalization for X-ray data due to the 
> q-dependent form factors. Therefore the normalization may not be so 
> straightforward as it is for neutron. Actually, if you have a look at 
> the manual in the section introducing the 'XRAY_REAL_SPACE_DATA'
> keyword, you may probably notice that we have different options for 
> the normalization.
>
> I have ever looked at your attached pictures showing the problem you 
> described, but since the mailing list gets rid of the attachment so I 
> cannot see it now. So can I ask you to share with me (email:
> zhangy3 at ornl.gov) your previously attached pictures? Also could you 
> please share with the whole folder in which you ran the RMCProfile so 
> I can have a look and see whether I can help solving the problem?
> Thank you!
>
> Meanwhile, we are currently working on a new way for the X-ray data 
> fitting in RMCProfile, and in the new version we do the Fourier 
> transform internally in RMCProfile so we don't need to provide the 
> real space data by ourselves. The only thing we need is to provide the 
> reciprocal space data and give the program a keyword saying we also 
> want to fit in real space. The program now is not available to public 
> yet, but if you want to have a try, I can send the package to you (if 
> you tell me which operating system you are using).
>
> Cheers,
> Yuanpeng
>
>
> *Dr. Yuanpeng Zhang*
> Postdoctoral Research Associate
> Chemical and Engineering Materials Division Neutron Science 
> Directorate
>
> Oak Ridge National Laboratory
> 1 Bethel Valley Road
> Bldg. 8600, Room C-509-C, Mailstop 6454 Oak Ridge, TN 37831-6475 
> Mobile | 865-335-4818 Email | zhangy3 at ornl.gov 
> <mailto:zhangy3 at ornl.gov> | Web | aipeng1990.life 
> <http://aipeng1990.life> On 05/15/2018 08:30 AM, Clemens Prescher 
> wrote:
>> Hi there,
>>
>> i have problems figuring out how X-ray derived PDF should be 
>> correctly inputted into RMCProfile.
>>
>> On page 157 in the RMCProfile manual it is written that the X-ray 
>> G(r) needs to be normalised so that it is scaled from 0 to 1. This is 
>> exactly the format i have. However, if I init my calculation and plot 
>> the "PDFs of rmc fit" using rmcplot it has an offset (please see the 
>> attached figure "
>> gr_without_offset.ps")
>>
>> It is clear, that the RMC fit is actually normalized to 0 when going 
>> into infinity.
>>
>> I thought, this might just a result by subtracting 1 from the 
>> previously 0 to 1 normalized G(r). But after several iterations using 
>> an offset of
>> -1 it
>> became clear that low part is not normlized to -1. (see the 
>> "gr_with_offset" figure attached).
>>
>> In the manual it is also written that G(r) goes from -(sum c_j b_j)² 
>> to 0.
>> But for X-ray this does not make sense due to q-dependent form 
>> factors...
>>
>> Can you please explain me how i should transform my data?
>>
>> Best wishes,
>> Clemens
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