ambit2.groupcontribution.correctionfactors

Class SmartsCorrectionFactor

java.lang.Object

ambit2.groupcontribution.correctionfactors.SmartsCorrectionFactor

All Implemented Interfaces:

ICorrectionFactor, IHasValueTransformation

public class SmartsCorrectionFactor
extends Object
implements ICorrectionFactor

Nested Class Summary

Nested classes/interfaces inherited from interface ambit2.groupcontribution.correctionfactors.ICorrectionFactor

ICorrectionFactor.Type

Constructor Summary

Constructors

Constructor and Description
SmartsCorrectionFactor(String smarts, SmartsParser parser, IsomorphismTester isoTester)
SmartsCorrectionFactor(String smarts, SmartsParser parser, IsomorphismTester isoTester, IValueTransformation transformation)
SmartsCorrectionFactor(String smarts, SmartsParser parser, IsomorphismTester isoTester, SmartsConst.SSM_MODE flagSSMode, IValueTransformation transformation)

Method Summary

Modifier and Type	Method and Description
double	calculateFor(org.openscience.cdk.interfaces.IAtomContainer mol)
double	getContribution()
String	getDesignation()
String	getError()
double	getSD()
String	getSmarts()
ICorrectionFactor.Type	getType()
IValueTransformation	getValueTransformation()
void	setContribution(double contribution)
void	setSD(double sd)
void	setValueTransformation(IValueTransformation transformation)

Methods inherited from class java.lang.Object

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

Constructor Detail

SmartsCorrectionFactor

public SmartsCorrectionFactor(String smarts,
                              SmartsParser parser,
                              IsomorphismTester isoTester)
                       throws Exception

Throws:

Exception

SmartsCorrectionFactor

public SmartsCorrectionFactor(String smarts,
                              SmartsParser parser,
                              IsomorphismTester isoTester,
                              IValueTransformation transformation)
                       throws Exception

Throws:

Exception

SmartsCorrectionFactor

public SmartsCorrectionFactor(String smarts,
                              SmartsParser parser,
                              IsomorphismTester isoTester,
                              SmartsConst.SSM_MODE flagSSMode,
                              IValueTransformation transformation)
                       throws Exception

Throws:

Exception

Method Detail

getContribution

public double getContribution()

Specified by:

getContribution in interface ICorrectionFactor

setContribution

public void setContribution(double contribution)

Specified by:

setContribution in interface ICorrectionFactor

getSD

public double getSD()

Specified by:

getSD in interface ICorrectionFactor

setSD

public void setSD(double sd)

Specified by:

setSD in interface ICorrectionFactor

getDesignation

public String getDesignation()

Specified by:

getDesignation in interface ICorrectionFactor

calculateFor

public double calculateFor(org.openscience.cdk.interfaces.IAtomContainer mol)

Specified by:

calculateFor in interface ICorrectionFactor

getType

public ICorrectionFactor.Type getType()

Specified by:

getType in interface ICorrectionFactor

getValueTransformation

public IValueTransformation getValueTransformation()

Specified by:

getValueTransformation in interface IHasValueTransformation

setValueTransformation

public void setValueTransformation(IValueTransformation transformation)

Specified by:

setValueTransformation in interface IHasValueTransformation

getError

public String getError()

getSmarts

public String getSmarts()