org.openscience.cdk.qsar
Class AbstractBondDescriptor

java.lang.Object
  org.openscience.cdk.qsar.AbstractBondDescriptor

All Implemented Interfaces:

IBondDescriptor, IDescriptor

Direct Known Subclasses:

BondPartialPiChargeDescriptor, BondPartialSigmaChargeDescriptor, BondPartialTChargeDescriptor, IPBondLearningDescriptor

public abstract class AbstractBondDescriptor
extends Object
implements IBondDescriptor

Abstract bond descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, which in turn need to be cached for all bonds, so that they can be retrieved one by one.

Belongs to CDK module:

qsar

Source code:

cdk-1.4.x

Constructor Summary

AbstractBondDescriptor()

Method Summary

void	cacheDescriptorValue(IBond bond, IAtomContainer container, IDescriptorResult doubleResult) Caches a DescriptorValue for a given IBond.
IDescriptorResult	getCachedDescriptorValue(IBond bond) Returns the cached DescriptorValue for the given IBond.
boolean	isCachedAtomContainer(IAtomContainer container) Returns true if the cached IDescriptorResult's are for the given IAtomContainer.

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.qsar.IBondDescriptor

calculate

Methods inherited from interface org.openscience.cdk.qsar.IDescriptor

getDescriptorNames, getParameterNames, getParameters, getParameterType, getSpecification, setParameters

Constructor Detail

AbstractBondDescriptor

public AbstractBondDescriptor()

Method Detail

isCachedAtomContainer

public boolean isCachedAtomContainer(IAtomContainer container)

Returns true if the cached IDescriptorResult's are for the given IAtomContainer.

Parameters:

container -

Returns:

false, if the cache is for a different IAtomContainer

getCachedDescriptorValue

public IDescriptorResult getCachedDescriptorValue(IBond bond)

Returns the cached DescriptorValue for the given IBond.

Parameters:

bond - the IAtom for which the DescriptorValue is requested

Returns:

null, if no DescriptorValue was cached for the given IBond

cacheDescriptorValue

public void cacheDescriptorValue(IBond bond,
                                 IAtomContainer container,
                                 IDescriptorResult doubleResult)

Caches a DescriptorValue for a given IBond. This method may only be called after setNewContainer() is called.

Parameters:

bond - IBond to cache the value for

doubleResult - DescriptorValue for the given IBond