Hi Dimitry

I have attached a script here that does a 2 phase refinement with XYZ 
files. 

I hope that should solve your problems!

Cheers Mikkel

On Monday, 26 December 2022 at 16:49:14 UTC+1 Dimitry Grebenyuk wrote:

> Dear all,
>
> I am trying to set up a two-phase refinement of my PDF data using two 
> aperiodic structures from .xyz files. I tried adopting the *crystalpdftwophase.py 
> <https://github.com/diffpy/diffpy.srfit/blob/master/doc/examples/crystalpdftwophase.py> 
> *example from GitHub which worked well for me in case of periodic 
> structures from .cif files. 
>
> This time, I encountered a problem. Usually, for aperiodic structure, I 
> woud use 
>
> *cdsePDF = PDFContribution("CdSe")*
> *cdsePDF.loadData(dataFile)*
> *cdseStructure = loadStructure(structureFile)*
> *cdsePDF.addStructure("CdSe", cdseStructure, periodic=False)*
> *cdseFit = FitRecipe()*
> *cdseFit.addContribution(cdsePDF)*
>
> to set up the refinement. However, the example script *crystalpdftwophase.py 
> <https://github.com/diffpy/diffpy.srfit/blob/master/doc/examples/crystalpdftwophase.py>* uses 
> .setStructure() method of PDFGenerator() object instead of .addStructure() 
> method of PDFContribution() object. Trying to simply replace one for 
> another gives TypeError: Unadaptable structure format. 
>
> I would very much appreciate if anyone could give me a hint on how to use 
> .xyz models for a two-phase refinement.
>
> Thanks,
> Dimitry
>
>
>