[cctbxbb] Partitioning of Grid/Unit Cell

[Roger Martin]

Hi Nick,

Possibly toss the map over into pcl http://www.pointclouds.org/ which 
has algorithms based on FLANN http://www.cs.ubc.ca/research/flann/ and 
Eigen http://eigen.tuxfamily.org/index.php?title=Main_Page and 
optionally dependent on QHull http://www.qhull.org/, 
http://wiki.ros.org/openni_kinect and https://developer.nvidia.com/cuda-zone

These are c++ and are very powerful.  pcl and FLANN have python bindings 
however I've only worked with the c++ API

Not sure if there are python bindings for QHull but it is where Delaunay 
triangulation, Voronoi diagram gets done.


if I have the time I'd gut cctbx of its custom data structures and base 
it on all of the above

Also for any glue adaptations Cython http://cython.org/ should be considered


On 02/11/2015 04:49 AM, Nicholas Pearce wrote:
> Hi Everyone,
>
> I'm trying to partition a grid/space based on smallest distance to 
> atomic sites - as in a voronoi diagram 
> (http://en.wikipedia.org/wiki/Voronoi_diagram).
>
> Is there any code in cctbx that could be used to accomplish this?
>
> Thanks,
> Nick
>
>
>
>
> Nicholas Pearce,
> DPhil Student,
> Structural Genomics Consortium,
> University of Oxford
>
>
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> cctbxbb at phenix-online.org
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