[RMCProfile-users] Generating starting files from topas refinement

[Zhang, Yuanpeng]

Hi Mikkel,

I developed a Python GUI to help us preparing Topas profile for running RMC, with which we go beyond the limitation of several specific choices of peak profiles through the approach of profile tabulation.

The idea is described in our recent paper: https://doi.org/10.1107/S1600576720013254 (BTW, people using weight optimization for RMC fitting are also welcome to cite this paper).

We have not documented it yet in RMCProfile manual but in the GUI you can find some help information and also I will put down the input in RMCProfile .dat file as below.

To install the GUI, one needs to first install Anaconda. Then from windows terminal (search for either cmd or powershell from `Start`), execute the following commands,


  1.  conda create -n rmc python=3.8
  2.  conda activate rmc
  3.  conda install -c apw247 topas4rmc

If everything works as expected, one should get a shortcut on Desktop and also in the `Start` menu for the program `Topas4RMC`.

Then one can go to the `help` tab in the GUI to read instructions. Hopefully, it will be self-explaining, but if not, please reach out to myself.

In RMC .dat file, we need the following input,

```
BRAGG ::
  > BRAGG_SHAPE :: topas
  > TOPAS_PARAMETERS :: 0.456786434 4
  > DMIN :: 0.5
  > SUPERCELL :: 40 40 40
  > WEIGHT :: 1.0
```

where the two numbers following ` TOPAS_PARAMETERS` specifies the scale factor (obtained through Rietveld refinement in Topas) and the index of `xdd` section (in Topas .inp file) that we want to use for RMC fitting.

PS: due to the flexibility in the format of Topas .inp file, my little GUI is expected to be a bit buggy in processing the .inp file. So, please feel free to reach out to me if issues encountered.

Cheers
Yuanpeng

--

Dr. Yuanpeng Zhang
Computational Instrument Scientist
Spallation Neutron Source

Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov<mailto:zhangy3 at ornl.gov> | Web: https://www.iris2020.net<https://www.iris2020.net/>

From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk>
Date: Wednesday, December 16, 2020 at 5:16 AM
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Mikkel Juelsholt <mikkel.juelsholt at chem.ku.dk>
Subject: [EXTERNAL] [RMCProfile-users] Generating starting files from topas refinement
Dear all


I have some x-ray total scattering data that I have done Rietveld refinement on using Topas academic.
I know it should be possible to use af topas refinement instead of a GSAS refinement, but I don't know how to generate the starting files from my topas refinement and I cannot find any tutorials that show how to do it.


Should I just use the data2config command on the .inp instead of the .TBL file?


I hope someone can help.


Best regards Mikkel


Mikkel Juelsholt
PhD. student

University of Copenhagen
Nanoscience Centre & Department of Chemistry
Universitetsparken 5, 772-02-1-C106B
2100 København Ø
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