Closed yevgenyr closed 2 years ago
Hi yevgenyr,
Thanks for your message and glad to hear you like the code!
That's a great idea and something I had planned on adding at some point (when someone asked for it). Now you have asked, I'll find a way to add this feature :)
Best wishes,
Dan
Thanks Dan, If you'de like I can also contribute in a way of Pull Requests as I go. I am working on integrating a different CIF reader (from diffpy - it is a bit more comprehansive) and map it over to your cif reader. (of course feel free to reject/modify my PRs :))
Hi yevgenyr, I've just committed a new version (V2.2.0) with some new features on the calculation of powder patterns:
twotheta, intensity, reflections = xtl.Scatter.powder('xray', units='twotheta', energy_kev=8, lorentz_fraction=0.5, custom_peak=None)
The are new inputs (all can also be set using xtl.Scatter.setup_scatter):
And there are new outputs:
I've added an example showing this functionality in the examples folder.
Please do have a go and see what you think! If you spot any problems let me know.
Out of interest - what features does the diffpy CIF reader have that aren't in my (admittedly pretty simple) one?
Hi Dan, Great code - thanks!
I was wondering if you have plans to add a voigt peak shape (see here).
I remember that realistically, line profiles usually have this lineshape. Gaussians are usually rare.
it can be something like:
inside
Scatter.generate_powder
. (I
is the pxrd profile with delta functions)