org.openscience.cdk.graph.matrix

Class ConnectionMatrix

java.lang.Object

org.openscience.cdk.graph.matrix.ConnectionMatrix

All Implemented Interfaces:

IGraphMatrix

public class ConnectionMatrix
extends Object
implements IGraphMatrix

Calculator for a connection matrix representation of this AtomContainer. An adjacency matrix is a matrix of square NxN matrix, where N is the number of atoms in the AtomContainer. If the i-th and the j-th atom in the atomcontainer share a bond, the element i,j in the matrix is set to the bond order value. Otherwise it is zero. See (Trinijastic, N., Chemical Graph Theory, 1992, CRC Press).

Author:

steinbeck

Dictionary pointer(s):

calculateConnectivityMatrix in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:calculateConnectivityMatrix]

Source code:

master

Belongs to CDK module:

standard

Keywords:

connection matrix

Created on:

2004-07-04

Constructor Summary

Constructors

Constructor and Description
ConnectionMatrix()

Method Summary

Modifier and Type	Method and Description
static double[][]	getMatrix(IAtomContainer container) Returns the connection matrix representation of this AtomContainer.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

ConnectionMatrix

public ConnectionMatrix()

Method Detail

getMatrix

public static double[][] getMatrix(IAtomContainer container)

Returns the connection matrix representation of this AtomContainer.

Parameters:

container - The AtomContainer for which the matrix is calculated

Returns:

A connection matrix representing this AtomContainer