Structure factor in 2D

[Pavel Baláž]

Hello,

I have snapshot of particles in 2D. I tried to calculate the structure factor factor using freud.diffraction.StaticStructureFactorDirect and freud.diffraction.StaticStructureFactorDebye, however I received an error: "2D boxes are not currently supported".

Is there a way how to obtain structure factor or diffraction patterns of a 2D system of particles in a rectangular box?

Thank you.

Pavel

[Eric Irrgang]

It might be hard for two people to agree on what would be meant by a diffraction pattern in 2D space.

Correct me if I'm wrong, but I suspect that what you want is a regular diffraction pattern or structure factor for a 2 dimensional particle arrangement in 3 dimensional space. If this is the case, I think it should be sufficient to just put your particles into a 3D box with a very big Z dimension.

> --
> You received this message because you are subscribed to the Google Groups "hoomd-users" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to hoomd-users...@googlegroups.com.
> To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/6db4a5d7-fbb8-463d-82ad-a400dbc2940fn%40googlegroups.com.

[Joshua Anderson]

Pavel,

I've done this in the past using freud's GaussianDensity module in 2D, then taking the 2D FFT for the density to get one form of the structure factor. As Eric states, this is one of the many forms. This one is particularly useful for determining the crystal structure.

I don't know why freud's now built-in methods don't support 2D. You should check on the freud-users mailing list which may be monitored more closely by the authors of that code.
------
Joshua A. Anderson, Ph.D.
Research Area Specialist, Chemical Engineering, University of Michigan

> To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/FF4563BC-729B-4759-9865-D59FC14912C1%40gmail.com.

[tom...@umich.edu]

Hi Pavel,

If you have questions related to freud, the mailing list you can use to get your questions answered is here: https://groups.google.com/g/freud-users

- Tommy

[Pavel Baláž]

Dear all,

thank you for your answers. Gaussian density with FFT gives me some information.
I will look for other possibilities in the freud group.

Best wishes,

Pavel