Bio.PDB.Structure.Neighbours

Searching for neighbouring atoms in a 3D space using Octree.

Documentation

makeOctree :: Iterable a Atom => a -> AtomOctree

Make an Octree of Atoms

findInRadius :: AtomOctree -> Double -> Vector3 -> [(Vector3, Atom)]

Find all Atoms within a given radius from a point.

findNearest :: AtomOctree -> Vector3 -> Maybe (Vector3, Atom)

Find an Atoms closest to a point.

type AtomOctree = Octree Atom

Octree of Atoms.