Class NeighborList
java.lang.Object
org.openscience.cdk.geometry.surface.NeighborList
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 -
Method Summary
Modifier and TypeMethodDescriptionint[]
getNeighbors
(int i) Get the neighbors that are with the given radius of atom i.int
getNumberOfNeighbors
(int i)
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Constructor Details
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NeighborList
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Method Details
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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
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