Package etomica.virial.overlap

Class DataSourceVirialOverlap

java.lang.Object

etomica.virial.overlap.DataSourceVirialOverlap

All Implemented Interfaces:

IntegratorOverlap.ReferenceFracSource

public class DataSourceVirialOverlap
extends java.lang.Object
implements IntegratorOverlap.ReferenceFracSource

Measures ratio of two cluster integrals using overlap sampling. The resulting ratio is formed from the ratio of a target and reference ratio from two different sub-simulations.

Field Summary

Fields

Modifier and Type	Field	Description
protected AccumulatorVirialOverlapSingleAverage	refAccumulator
protected AccumulatorVirialOverlapSingleAverage	targetAccumulator

Constructor Summary

Constructors

Constructor	Description
DataSourceVirialOverlap(AccumulatorVirialOverlapSingleAverage aRefAccumulator, AccumulatorVirialOverlapSingleAverage aTargetAccumulator)

Method Summary

Modifier and Type	Method	Description
AccumulatorVirialOverlapSingleAverage[]	getAccumulators()
double	getAverage(int iParam)	Returns the ratio of the reference to target overlap-to-virial ratios (which reduces to target/reference) for the given value of the Bennet parameter.
double	getError()	Returns the error in the ratio of the reference to target overlap-to-virial ratios (which reduces to target/reference) for the optimal value of the Bennet parameter.
double	getError(int iParam)	Returns the error in the ratio of the reference to target overlap-to-virial ratios (which reduces to target/reference) for the given value of the Bennet parameter.
double	getIdealRefFraction(double oldFrac)
double[]	getOverlapAverageAndError()	Returns the ratio of the reference to target overlap-to-virial ratios (which reduces to reference/target) for the optimal value of the Bennett parameter.
double	getOverlapAverageForAlpha(double alpha)
int	minDiffLocation()	Returns the index of the Bennet parameter which minimizes the differences between the Bennet "sums" from the target and references accumulators.
void	reset()	Convenience method that resets reference and target accumulators

Methods inherited from class java.lang.Object

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

Field Detail

refAccumulator

protected final AccumulatorVirialOverlapSingleAverage refAccumulator

targetAccumulator

protected final AccumulatorVirialOverlapSingleAverage targetAccumulator

Constructor Detail

DataSourceVirialOverlap

public DataSourceVirialOverlap(AccumulatorVirialOverlapSingleAverage aRefAccumulator,
                               AccumulatorVirialOverlapSingleAverage aTargetAccumulator)

Method Detail

getAccumulators

public AccumulatorVirialOverlapSingleAverage[] getAccumulators()

getOverlapAverageAndError

public double[] getOverlapAverageAndError()

Returns the ratio of the reference to target overlap-to-virial ratios (which reduces to reference/target) for the optimal value of the Bennett parameter. The optimal value is determined via interpolation of y=(ln(ratio) - ln(alpha)) vs. x=ln(alpha) and taking the x value where y=0. If there are at least 5 alpha values, Akima spline interpolation is used. With 1 alpha value, no interpolation is needed. With 3 alpha values, linear interpolation is used.

getOverlapAverageForAlpha

public double getOverlapAverageForAlpha(double alpha)

getAverage

public double getAverage(int iParam)

Returns the ratio of the reference to target overlap-to-virial ratios (which reduces to target/reference) for the given value of the Bennet parameter.

minDiffLocation

public int minDiffLocation()

Returns the index of the Bennet parameter which minimizes the differences between the Bennet "sums" from the target and references accumulators. This parameter should be optimal for overlap sampling.

getIdealRefFraction

public double getIdealRefFraction(double oldFrac)

Specified by:

getIdealRefFraction in interface IntegratorOverlap.ReferenceFracSource

getError

public double getError()

Returns the error in the ratio of the reference to target overlap-to-virial ratios (which reduces to target/reference) for the optimal value of the Bennet parameter.

getError

public double getError(int iParam)

Returns the error in the ratio of the reference to target overlap-to-virial ratios (which reduces to target/reference) for the given value of the Bennet parameter.

reset

public void reset()

Convenience method that resets reference and target accumulators