Package etomica.overlap

Class MeterOverlap

java.lang.Object

etomica.overlap.MeterOverlap

All Implemented Interfaces:

IDataSource, AlphaSource

public class MeterOverlap
extends java.lang.Object
implements IDataSource, AlphaSource

Field Summary

Fields

Modifier and Type	Field	Description
protected double[]	alpha
protected double	alphaCenter
protected double	alphaSpan
protected DataDoubleArray	data
protected IDataInfo	dataInfo
protected IDataSource	dataSourceRef
protected IDataSource	dataSourceTarget
protected boolean	isReference
protected int	numAlpha
protected DataTag	tag
protected double	temperature

Constructor Summary

Constructors

Constructor	Description
MeterOverlap(IDataSource dataSourceRef, IDataSource dataSourceTarget, double temperature, boolean isReference)	Meter to measure the "overlap" function for free energy calculations, used as input to an AccumulatorVirialOverlapSingleAverage.

Method Summary

Modifier and Type	Method	Description
double	getAlpha(int iAlpha)	Returns the ith alpha value (i=0..(n-1))
double	getAlphaCenter()
double	getAlphaSpan()
DataDoubleArray	getData()
IDataInfo	getDataInfo()
int	getNumAlpha()	Returns the number of possible alpha values.
DataTag	getTag()
void	setAlphaRange(double aCenter, double aSpan)	sets the range of parameter values used for Bennets method.
void	setNumAlpha(int newNumAlpha)

Methods inherited from class java.lang.Object

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

Field Detail

tag

protected DataTag tag

dataInfo

protected IDataInfo dataInfo

dataSourceRef

protected IDataSource dataSourceRef

dataSourceTarget

protected IDataSource dataSourceTarget

temperature

protected double temperature

data

protected DataDoubleArray data

numAlpha

protected int numAlpha

alphaCenter

protected double alphaCenter

alphaSpan

protected double alphaSpan

alpha

protected double[] alpha

isReference

protected boolean isReference

Constructor Detail

MeterOverlap

public MeterOverlap(IDataSource dataSourceRef,
                    IDataSource dataSourceTarget,
                    double temperature,
                    boolean isReference)

Meter to measure the "overlap" function for free energy calculations, used as input to an AccumulatorVirialOverlapSingleAverage.

Parameters:

dataSourceSame - - data source that returns the energy of the system being sampled

dataSourceDifferent - - data source that returns the energy of the system not being sampled

temperature - - the temperature

Method Detail

setAlphaRange

public void setAlphaRange(double aCenter,
                          double aSpan)

sets the range of parameter values used for Bennets method.

Parameters:

aCenter - geometric mean of all values

aSpan - natural log of ratio of max value to aCenter

setNumAlpha

public void setNumAlpha(int newNumAlpha)

getAlphaCenter

public double getAlphaCenter()

getAlphaSpan

public double getAlphaSpan()

getNumAlpha

public int getNumAlpha()

Description copied from interface: AlphaSource

Returns the number of possible alpha values.

Specified by:

getNumAlpha in interface AlphaSource

getAlpha

public double getAlpha(int iAlpha)

Description copied from interface: AlphaSource

Returns the ith alpha value (i=0..(n-1))

Specified by:

getAlpha in interface AlphaSource

getData

public DataDoubleArray getData()

Specified by:

getData in interface IDataSource

Returns:

the data given by this source

getDataInfo

public IDataInfo getDataInfo()

Specified by:

getDataInfo in interface IDataSource

getTag

public DataTag getTag()

Specified by:

getTag in interface IDataSource

Returns:

a tag that uniquely identifies the IDataInfo