ambit2.tautomers

Class TautomerRanking

java.lang.Object

ambit2.tautomers.TautomerRanking

public class TautomerRanking
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
double	energyConst
double	eShift
static double	kB
static double	KeVtoJ

Constructor Summary

Constructors

Constructor and Description
TautomerRanking()
TautomerRanking(double temperature)

Method Summary

Modifier and Type	Method and Description
double	getProbability(double rank)
double[]	getProbabilityDistribution(List<org.openscience.cdk.interfaces.IAtomContainer> tautomers)
double	getT()
void	setT(double T)

Methods inherited from class java.lang.Object

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

Field Detail

kB

public static final double kB

See Also:

Constant Field Values

KeVtoJ

public static final double KeVtoJ

See Also:

Constant Field Values

energyConst

public double energyConst

eShift

public double eShift

Constructor Detail

TautomerRanking

public TautomerRanking()

TautomerRanking

public TautomerRanking(double temperature)

Method Detail

getProbability

public double getProbability(double rank)

setT

public void setT(double T)

getT

public double getT()

getProbabilityDistribution

public double[] getProbabilityDistribution(List<org.openscience.cdk.interfaces.IAtomContainer> tautomers)