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Return the FWHM from austenite 220 peak in batch processing
How to add a specific function in macro to return the FWHM value
William #1
Member since May 2019 · 2 posts · Location: Bremen
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Subject: Return the FWHM from austenite 220 peak in batch processing
Hello,

I am using Topas in the "Launch mode". The general ideia is to calculate the phase content, lattice parameter, microstrain and crystallite size from austenite and ferrite phases in a steel.
I am using Jedit to send instructions to Topas and I would like to know how to add a specific function in macro to return the FWHM value from austenite 220 peak in my data together with another results.

The output file (.dat file) is generated through this macro in my template:


out "Data_from_austenite.dat" append
Out_String(XRDFILE)
Out(aAkorr,"\ta=%11.5f","%11.5f") Out(Get(weight_percent),"\tWp=%11.5f","%11.5f") Out(e0Ma,"\te0=%11.5f","%11.5f") Out(cry_Ma,"\tCry=%11.5f","%11.5f\"n)

Hope you guys can help me

Best regards

William
AlanCoelho #2
Member since Aug 2011 · 280 posts
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Hi William

Its not possible to output the FWHM of a fully calculated peak. The FWHM changes with convolution. You can however output parameters of an equation. For example, you could output the FWHM from a pseudo-Voigt peak type as follows:
 
   str
      peak_type pv
         pv_lor = ...
         pv_fwhm = ...

      phase_out FILE_NAME append load out_record out_fmt out_eqn
         {
            " %4.0f" = H;
            " %4.0f" = K;
            " %4.0f" = L;
            " %9g\n" = Get(pv_fwhm);
          }

Note, this FWHM would not be the FWHM of the fully calculated peak which would include convolutions as well as a number of peaks in the emission profile

cheers
alan
William #3
Member since May 2019 · 2 posts · Location: Bremen
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Thanks by the answer!

Best regards

William
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