AbstractBondDescriptor (cdk 2.9 API)

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

All Implemented Interfaces:

IBondDescriptor, IDescriptor

Direct Known Subclasses:

AtomicNumberDifferenceDescriptor, BondPartialPiChargeDescriptor, BondPartialSigmaChargeDescriptor, BondPartialTChargeDescriptor, BondSigmaElectronegativityDescriptor, 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.

Source code:
main

Belongs to CDK module:
qsar

Constructor Summary

Constructors
Constructor Description

AbstractBondDescriptor()

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`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.
`void`	`initialise(IChemObjectBuilder builder)`	Default implementation of initialise allows optional override.
`boolean`	`isCachedAtomContainer(IAtomContainer container)`	Returns true if the cached IDescriptorResult's are for the given IAtomContainer.

Methods inherited from class java.lang.Object
clone, equals, finalize, 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, initialise, 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
  - initialise
```
public void initialise(IChemObjectBuilder builder)
```
    Default implementation of initialise allows optional override.
    
    Specified by:
    
    initialise in interface IDescriptor
    
    Parameters:
    
    builder - chem object build