[SasView Users] Paracrystal Models Lattice Sites

[Paul Butler via users]

Hi Jeremy,

I'm glad to hear that you have found SasView to be of some potential use.
To answer your second question first, The paracrystal model functions (as
with all models in SasView) are analytical solutions to the I(Q) expected
from such a structure given a lattice parameter, distortion factor and the
object forming the "nodes" of that crystal. If you click help on the fit
page with that model selected you will be taken to the documentation for
the model which describes the equation that is being fit and includes the
references to the original papers from whence the model was coded...
assuming I am understanding your question correctly.

The answer to the first question is that there is no way within SasView
that I know of to directly feed the output of those fits and create a 3D
real space image of the crystal. I would think however that from the
outputs you could construct such a thing? I assume there is software that
can take the crystal parameters and generate such a structure? If you
happen to have the 3D structure (i.e. the positions of all the atoms in
space), you could use the general scattering calculator (under the tools
menu) to generate the expected scattering pattern.  I'm not sure how well
it works however for something where the "atoms" are actually objects on
the length scale that themselves scatter in the q range we are computing?

I hope this helps .. .or at least answers your questions? If I've
misinterpreted the question please let us know.

Good luck and stay safe

Paul Butler

On behalf of the Development Team

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On Thu, Aug 10, 2023 at 2:03 PM Jeremy Shen via users <
users at lists.sasview.org> wrote:

> Hello,
>
> I am a researcher at the University of Michigan interested in simulating
> paracrystals. I have been experimenting with SasView, and I have generated
> diffraction patterns from the paracrystal models. I was wondering if it was
> possible to extract the coordinates of the lattice sites from these models?
> Do the models generate the diffraction pattern by simulating a paracrystal
> and then taking the fourier transform, or does it take an "ideal"
> paracrystal and calculate the diffraction patterns analytically.
>
> Thank you for your assistance.
>
> Best regards,
> Jeremy
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> users at lists.sasview.org
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