Author Topic: Calculating the area of Voronoi faces  (Read 145 times)

leila

  • Newbie
  • *
  • Posts: 9
Calculating the area of Voronoi faces
« 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

Alexander Stukowski

  • Administrator
  • Hero Member
  • *****
  • Posts: 637
Re: Calculating the area of Voronoi faces
« Reply #1 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

leila

  • Newbie
  • *
  • Posts: 9
Re: Calculating the area of Voronoi faces
« Reply #2 on: June 12, 2019, 05:54:46 PM »
Thanks you so much Alex.