Extract/return more information from Voro++ compute?

[tcnicholas]

Description

Thanks for the continuing great work on this software. I find it very useful!

I was wondering whether it were possible to extract more information from the Voronoi computes? e.g. does Voro++ output a vector of all polytope vertices and vertex indices, such that for neighbours of a given site, properties such as the solid angle can also be computed?

Would returning face_areas and normals also be possible? It seems like they are collected in the cpp code, but not accessible in the Python interface.

Perhaps there is a reason these are currently not returned though! I do not know so well what is possible to extract from Voro++. Thanks in advance.

Proposed Solution

Also return vertex indices and full list of coordinates, to accompany list of vertex indices for each polytope?

Additional Context

No response

Developer

Would someone else please implement this?

[tommy-waltmann]

Hi @tcnicholas ,

The polytope vertices are already exposed in python through the polytopes property of the voronoi object as voro.polytopes. See the documentation page here.

Face areas and normals could also be directly exposed from the calculation in python, and that's a fine suggestion. There are other python geometry libraries like the coxeter library, which can compute these things from the output polytopes. Using another library would incur a performance hit relative to exposing them directly, and if that isn't going to cut it for what you need, then we can expose them in python from the voronoi compute object.

Thanks for the suggestion and let me know what you think!