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Individual phase output for sequential refinement
Florian Frank #1
User title: Florian Frank
Member since Jul 2019 · 4 posts · Location: Graz
Group memberships: Members
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Subject: Individual phase output for sequential refinement
Hi everybody,

I performed a sequential Rietveld refinement of in situ powder measurements (about 500 patterns). There are three phases present in the patterns, two phases belong to the sample and one phase to the crucible.

I would like to generate a contour plot with the refined patterns (macro "Out_X_Yobs_Ycalc()").
The goal is to remove the crucible phase from the output patterns.

Is there a way to either ignore one phase in the refined patterns, or to output the patterns for all phases in separate files?


Many thanks in advance!
Florian

Additional information:

Input file structure:
#list File_Name Temperature
.
.
.
xdd File_Name(Run_Number)
     
       instrument parameters

      str
            (powder phase1)
     
      str
            (powder phase2)

      hkl
            (crucible phase)

     
Parameter output
Out_X_Yobs_Ycalc()
johnsoevans (Administrator) #2
User title: John Evans
Member since Aug 2009 · 219 posts
Group memberships: Administrators, Members
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The standard way is to redo the refinement with iters 0 and the scale factor of the phase you want to exclude set to 0.

It's obviously a pain to do this by hand in a sequential refinement. 

If you're doing the sequential from a .bat file you can easily do this with #ifdef #endif flags in the INP file.  Basic idea would be to do each refinement twice.  The first time you refine as normal.  The second time (iters 0) you do the outputting.  You'd tell topas what type of refinement to do using commands like the ones at:

http://topas.dur.ac.uk/topaswiki/doku.…?id=automating_mu…
Florian Frank #3
User title: Florian Frank
Member since Jul 2019 · 4 posts · Location: Graz
Group memberships: Members
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Thank you John for the quick answer!

I'll try to implement this in my refinement.

Cheers,
Florian
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