Class NeighborList
- java.lang.Object
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- org.openscience.cdk.geometry.surface.NeighborList
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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
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Constructor Summary
Constructors Constructor Description NeighborList(IAtom[] atoms, double radius)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description int[]
getNeighbors(int i)
Get the neighbors that are with the given radius of atom i.int
getNumberOfNeighbors(int i)
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Constructor Detail
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NeighborList
public NeighborList(IAtom[] atoms, double radius)
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