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Hi Audrey, <br>
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I have not looked at the code, but GSAS-II uses microstrain and size parameters in only one way. They are called "HAP" because there is a set for each phase and for each histogram. Thus, if you are doing a simulation of one powder pattern for a two-phase
mixture, each phase could have different size and mustrain values. <br>
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Having said that, there can be a number of ways in GSASIIscriptable to set those values. Most likely I set up something general and clumsy initially and then wrote a new and improved and more specific routine later, but left the old one because it could
be used for more purposes or so that I would not break old scripts. While not recommended, it is even possible to find the entries in the Phase.data object and change them directly.
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When in doubt, you can create or modify the .gpx file in a script, save it and look at the values using the GUI. Or, to see what is changing in the underlying data structures, change a value in the GUI, save it and then look at the various dicts from a script.</div>
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Does this answer your question?<br>
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Brian<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> GSAS-II <gsas-ii-bounces@aps.anl.gov> on behalf of Audrey Mayrat via GSAS-II <gsas-ii@aps.anl.gov><br>
<b>Sent:</b> Monday, March 1, 2021 2:58 AM<br>
<b>To:</b> gsas-ii@aps.anl.gov <gsas-ii@aps.anl.gov><br>
<b>Subject:</b> [GSAS-II] Clarification Request (MuStrain, Size)</font>
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Good Morning,</div>
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I am using the python interface to do continus simulation. Those simulations will be used to train neural networks for the phase detection and quantification.</div>
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While doing it, I discovered that there was 2 ways to play with both the Mustrain et the Size parameters (using set H-A-P set parameter and set profile parameter), that to me seems equivalent, beside the profile settings (Gaussian or Lauretzian<span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">). </span></div>
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I would like to know what is the difference between both, when used for the simulation of XRD patterns, and which one in my cases would be the most suitable ?</div>
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If any one as the answer or hypothesis about it, feel free to answer.</div>
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Best Regards</div>
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A. M.</div>
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