ambit2.descriptors

Class SizeDescriptor

java.lang.Object

ambit2.descriptors.SizeDescriptor

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class SizeDescriptor
extends Object
implements org.openscience.cdk.qsar.IMolecularDescriptor

Size descriptor. Returns DoubleResult [3], where
length, height and depth.

Author:

Nina Jeliazkova nina@acad.bg Modified Aug 31, 2006

Constructor Summary

Constructors

Constructor and Description
SizeDescriptor()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer container)
double[]	doCalculation(org.openscience.cdk.interfaces.IAtomContainer container) Transforms coordinates to PCA space (this making sizes invariant to rotation) Sizes are ordered (max first)
boolean	equals(Object obj)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String name)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
int	hashCode()
void	initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)
void	setParameters(Object[] params)
String	toString()

Methods inherited from class java.lang.Object

clone, finalize, getClass, notify, notifyAll, wait, wait, wait

Constructor Detail

SizeDescriptor

public SizeDescriptor()

Method Detail

initialise

public void initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)

Specified by:

initialise in interface org.openscience.cdk.qsar.IDescriptor

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()

Specified by:

getSpecification in interface org.openscience.cdk.qsar.IDescriptor

getParameterNames

public String[] getParameterNames()

Specified by:

getParameterNames in interface org.openscience.cdk.qsar.IDescriptor

getParameterType

public Object getParameterType(String name)

Specified by:

getParameterType in interface org.openscience.cdk.qsar.IDescriptor

setParameters

public void setParameters(Object[] params)
                   throws org.openscience.cdk.exception.CDKException

Specified by:

setParameters in interface org.openscience.cdk.qsar.IDescriptor

Throws:

org.openscience.cdk.exception.CDKException

getParameters

public Object[] getParameters()

Specified by:

getParameters in interface org.openscience.cdk.qsar.IDescriptor

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer container)

Specified by:

calculate in interface org.openscience.cdk.qsar.IMolecularDescriptor

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor

doCalculation

public double[] doCalculation(org.openscience.cdk.interfaces.IAtomContainer container)
                       throws org.openscience.cdk.exception.CDKException

Transforms coordinates to PCA space (this making sizes invariant to rotation) Sizes are ordered (max first)

Parameters:

container -

Returns:

length, height and depth in double[3] array

Throws:

org.openscience.cdk.exception.CDKException

toString

public String toString()

Overrides:

toString in class Object

hashCode

public int hashCode()

Overrides:

hashCode in class Object

equals

public boolean equals(Object obj)

Overrides:

equals in class Object

getDescriptorResultType

public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()

Specified by:

getDescriptorResultType in interface org.openscience.cdk.qsar.IMolecularDescriptor