[GSAS-II] how to get the initial and refined parameter values from GSASIIscriptable

[Brian Toby]

We do not store any initial values, but the current values are in the various objects. For example, see the atom object for coordinates. Histogram object for scale factor/instrument terms,... There may be some items without a formal API access. For them you need to go into the .data objects (see the GSASIIobj section for a description of of those structures), but everything is there. ESDs are in the Covariance data item.  

If you want initial and refined values, you will have to store values before and after yourself. 

Brian

> On May 11, 2020, at 11:06 AM, Long Yang via GSAS-II <gsas-ii at aps.anl.gov> wrote:
> 
> Hi,
> 
> I am using GSASIIscriptable for refinement. How can I get the initial and refined parameter values, for example, structure’s lattice parameter, Uiso, and atomic position; histogram’s scale factor; instrument parameters etc? 
> 
> My script is basically following the tutorial (https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PythonScript/Scripting.htm <https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PythonScript/Scripting.htm>). So far, I only found the function to output refined lattice parameter: `gpx.phase('structure').get_cell()`.
> 
> 
> Thanks!
> Long
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Brian Toby
204 Waxwing Ave
Naperville IL 60565-1240

bhtoby at comcast.net



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