[GSAS-II] Contribution of individual phase to I_calc

[Toby, Brian H.]

If you want to separate the contributions of each phase to the powder pattern, I see no way to do that short of computing the entire pattern and setting all but one phase fraction to zero. That should be pretty easy to do with scriptable, but I don’t have such a script on hand. I don’t have any easy way, at present, to plot those results. 

Brian

> On Apr 5, 2019, at 8:03 AM, Ivo Alxneit via GSAS-II <gsas-ii at aps.anl.gov> wrote:
> 
> Dear all
> 
> is there a "easy" way to obtain the individual contribution of a single
> phase to I_calc in a multi-phase refinement?
> 
> I am refining a histogram with several phases. The plot window shows me
> I_calc, i.e. the sum of the calculated pattern of all phases, only. To
> understand where my refinements go wrong, it would help me to see the
> calculated pattern of each phase. I could get this information by noting
> the values of all parameters and then simulate all pattern according to
> https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/SimTutorial.htm.
> 
> Is there an easier way (via scriptable?)
> 
> Just to clarify: I am not interested in Scale or WgtFrac only but in how
> the pattern looks like.
> 
> Thanks for any suggestions
> -- 
> Dr. Ivo Alxneit
> Catalysis for Energy Group
> Bioenergy and Catalysis Laboratory        phone: +41 56 310 4092
> Paul Scherrer Institute                     fax: +41 56 310 2688
> CH-5232 Villigen                      gnupg key: 0x515E30C7
> Switzerland
> https://www.psi.ch/ceg/
> 
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