org.openscience.cdk.graph

Class AtomContainerBondPermutor

java.lang.Object

org.openscience.cdk.graph.Permutor

org.openscience.cdk.graph.AtomContainerPermutor

org.openscience.cdk.graph.AtomContainerBondPermutor

All Implemented Interfaces:

Iterator<IAtomContainer>

public class AtomContainerBondPermutor
extends AtomContainerPermutor

This class allows the user to iterate through the set of all possible permutations of the bond order in a given atom container. This provides a means to check the dependency of an algorithm's results on the bond order of the input atom container.

Typical use:

 AtomContainerBondPermutor permutor = new AtomContainerBondPermutor(container);
 while (permutor.hasNext()) {
   IAtomContainer permutedContainer = permutor.next();
   ...
 }

Author:

maclean

Source code:

master

Belongs to CDK module:

standard

Keywords:

permutation

Created on:

2009-09-09

Field Summary

Fields inherited from class org.openscience.cdk.graph.AtomContainerPermutor

atomContainer

Constructor Summary

Constructors

Constructor and Description
AtomContainerBondPermutor(IAtomContainer atomContainer) A permutor wraps the original atom container, and produces cloned (and permuted!) copies on demand.

Method Summary

Modifier and Type	Method and Description
IAtomContainer	containerFromPermutation(int[] permutation) Convert a permutation (expressed as a list of numbers) into a permuted atom container.

Methods inherited from class org.openscience.cdk.graph.AtomContainerPermutor

next, randomNext, remove

Methods inherited from class org.openscience.cdk.graph.Permutor

calculateMaxRank, getCurrentPermutation, getNextPermutation, getRandomNextPermutation, getRank, hasNext, setPermutation, setRank

Methods inherited from class java.lang.Object

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

Methods inherited from interface java.util.Iterator

forEachRemaining, hasNext

Constructor Detail

AtomContainerBondPermutor

public AtomContainerBondPermutor(IAtomContainer atomContainer)

A permutor wraps the original atom container, and produces cloned (and permuted!) copies on demand.

Parameters:

atomContainer - the atom container to permute

Method Detail

containerFromPermutation

public IAtomContainer containerFromPermutation(int[] permutation)

Description copied from class: AtomContainerPermutor

Convert a permutation (expressed as a list of numbers) into a permuted atom container. This will differ depending on the desired effect of the permutation (atoms or bonds, for example).

Specified by:

containerFromPermutation in class AtomContainerPermutor

Returns:

the atom container corresponding to this permutation