OVITO Forum

OVITO => Support Forum => Topic started by: leila on June 12, 2019, 03:58:03 PM

Title: Calculating the area of Voronoi faces
Post by: leila on June 12, 2019, 03:58:03 PM
Hi all,

I need to calculate the surface area of Voronoi faces for all neighbors for every single atom. I was wondering whether I can use OVITOS.
Since VoronoiAnalysisModifier ignores any faces smaller than a threshold, it seems to me the algorithm calculates the surface area of each face. However, I am not sure how to dump these values.

Thanks
Leila
Title: Re: Calculating the area of Voronoi faces
Post by: Alexander Stukowski on June 12, 2019, 05:21:06 PM
Hi Leila,

Yes, Ovito calculates the areas of the Voronoi faces for evaluating the threshold criterion, but it doesn't store them. Thus, there currently is no way to access this information. The only solution would be to modify the C++ code of the Voronoi Analysis modifier, perhaps outputting the face area as an additional property of the bonds the Voronoi Analysis modifier can generate. I'm not sure if this is something you would like to do. It might be easier in this case to directly use the Voro++ package to perform this particular computation outside of Ovito.

-Alex
Title: Re: Calculating the area of Voronoi faces
Post by: leila on June 12, 2019, 05:54:46 PM
Thanks you so much Alex.