See the thread here for a recent post about using topas Bragg in RMCProfile.

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y8z-admin
Collection of working ite...

Forum: Discussion
Last Post: y8z-admin
03-20-2024, 04:28 AM
» Replies: 0
» Views: 1,559
y8z-admin
An easy-to-use web-based ...

Forum: Software
Last Post: y8z-admin
12-11-2023, 03:28 AM
» Replies: 0
» Views: 270
y8z-admin
RMCProfile: NEUTRON_COEFF...

Forum: RMCProfile
Last Post: y8z-admin
12-10-2023, 08:26 PM
» Replies: 1
» Views: 365
y8z
Using Topas Bragg profile...

Forum: RMCProfile
Last Post: y8z
09-01-2023, 02:48 AM
» Replies: 0
» Views: 4,014
y8z-admin
anomalous X-ray scatterin...

Forum: RMCProfile
Last Post: y8z-admin
07-21-2023, 07:33 PM
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y8z
Data reduction speed

Forum: Data Reduction
Last Post: y8z
05-13-2023, 08:59 PM
» Replies: 0
» Views: 376
y8z
Tools available for exper...

Forum: Pre-Experiment Tools
Last Post: y8z
02-27-2023, 10:13 PM
» Replies: 0
» Views: 4,182

 
  Collection of working items on software
Posted by: y8z-admin - 03-20-2024, 04:28 AM - Forum: Discussion - No Replies

We have collected information about those working items happening at ORNL concerning the software development for powder diffraction data processing and analysis. This includes those items that we collaboratively work with the software support team and those worked on independently by teams/personnel at ORNL.

Here you can find the collection of information, Click Me.

Please feel free to put down your comments concerning those active working items, or put down whatever you think is missing in the list that we should work on.

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  An easy-to-use web-based atomic configuration viewer
Posted by: y8z-admin - 12-11-2023, 03:28 AM - Forum: Software - No Replies

https://addie.ornl.gov/conf_viewer

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  RMCProfile: NEUTRON_COEFFICIENTS
Posted by: Guest - 11-22-2023, 07:10 AM - Forum: RMCProfile - Replies (1)

Hi, all,

"NEUTRON_COEFFICIENTS" is explicitly used as a subordinate keyword for "NEUTRON_REAL_SPACE_DATA" and "NEUTRON_RECIPROCAL_SPACE_DATA",

So, what about "XRAY_RECIPROCAL_SPACE_DATA",
          
         (1) The subordinate keywords under the main keyword are directly entered as "NEUTRON_COEFFICIENTS";

   

Code:
XRAY_RECIPROCAL_SPACE_DATA ::
  > FILENAME :: 1.dat
  > DATA_TYPE :: F(Q)
  > FIT_TYPE :: F(Q)
  > FITTED_SCALE
  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228    0.00049    0.03480    0.61196       
  > CONVOLVE ::
  > RECIPROCAL_SPACE_FIT :: 1 1110 1
  > RECIPROCAL_SPACE_PARAMETERS :: 1 1110 0.003
  > REAL_SPACE_FIT :: 100 1600 1
  > REAL_SPACE_PARAMETERS :: 100 1600 2000

          (2) or do we need to change the major keyword as "NEUTRON_RECIPROCAL_SPACE_DATA", i.e., nominally for the neutron, but actually for xray ?

   
Code:
NEUTRON_REAL_SPACE_DATA :: 1
  > FILENAME ::1.dat
  > DATA_TYPE :: D(r)
  > FIT_TYPE :: D(r)
  > START_POINT :: 100
  > END_POINT :: 1600
  > CONSTANT_OFFSET ::   0.0000
  > WEIGHT ::   0.015
  > NEUTRON_COEFFICIENTS:: 0.01510    0.00547    0.19228     0.00049 0.03480    0.61196
  > NO_FITTED_OFFSET
  > FITTED_SCALE

"NEUTRON_COEFFICIENTS" would be the best choice if we want to distinguish the same element at different sites.

Thanks

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  Using Topas Bragg profile in RMCProfile
Posted by: y8z - 09-01-2023, 02:48 AM - Forum: RMCProfile - No Replies

For those who are interested in using Topas Bragg profile data in RMCProfile fitting, please refer to our post here for details.

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  anomalous X-ray scattering
Posted by: Guest - 07-20-2023, 11:31 AM - Forum: RMCProfile - Replies (1)

Hi all.

I would like to fit anomalous X-ray scattering (AXS) and neutron data for a crystalline sample with partial occupancies. Are there any plans to add the function to analyze AXS data? Or do you have any alternative idea to do it?
(I know that RMC++ can analyze AXS data but is not good at analyzing Bragg peaks.)

Thank you.

Yasu

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Wink Data reduction speed
Posted by: y8z - 05-13-2023, 08:59 PM - Forum: Data Reduction - No Replies

Here in the following link, I put the test result of the running time for current data reduction routine used for powder diffraction data reduction,

https://powder.ornl.gov/run_time.html

It will be very nice if you can take a look at your instrument and give feedback in current thread.

You can just log in with your UCAMS to post.

To vote, put down your instrument name followed by your vote, like this ('+1' means it looks good, '-1' means you are expected shorter running time and so you need to give your expected running time),

N.B. I know that the actual running time really depends on the samples and data involved in the reduction. In the link above, I put down all the files I have been using for getting the running time result, so we can use them as the reference for the discussion and voting.

HB2A: +1
HB2A: -1, [My expected running time]

HB2C: +1
HB2C: -1, [My expected running time]

NOMAD: +1
NOMAD: -1, [My expected running time]

POWGEN: +1
POWGEN: -1, [My expected running time]

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  Tools available for experimental planning
Posted by: y8z - 02-27-2023, 10:13 PM - Forum: Pre-Experiment Tools - No Replies

Experimental Planning Tools

Scattering in the cloud (temporary, but strongly recommended),

https://addie.ornl.gov

This web based tool contains the following capabilities,

  • Structure mining: By providing a composition and a measured PDF, the engine can mine the database for best suitable structure
  • PDF or Bragg pattern simulation
  • PDF or Bragg pattern refinement
  • Total scattering help sheet

Useful links about neutron characteristics

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