Class NeighborList

java.lang.Object
org.openscience.cdk.geometry.surface.NeighborList

public class NeighborList extends Object
Creates a list of atoms neighboring each atom in the molecule.

The routine is a simplified version of the neighbor list described in [Eisenhaber, F. et. al.. Journal of Computational Chemistry. 1995. 16] and is based on the implementation by Peter McCluskey. Due to the fact that it divides the cube into a fixed number of sub cubes, some accuracy may be lost.

Author:
Rajarshi Guha
Source code:
main
Belongs to CDK module:
qsarmolecular
Created on:
2005-05-09
  • Constructor Details

    • NeighborList

      public NeighborList(IAtom[] atoms, double radius)
  • Method Details

    • getNumberOfNeighbors

      public int getNumberOfNeighbors(int i)
    • getNeighbors

      public int[] getNeighbors(int i)
      Get the neighbors that are with the given radius of atom i.
      Parameters:
      i - atom index
      Returns:
      atom indexs within that radius