ClusterWheatleySoftDerivatives

java.lang.Object
- etomica.virial.ClusterWheatleySoftDerivatives

All Implemented Interfaces:

ClusterAbstract, ClusterAbstractMultivalue

Direct Known Subclasses:

ClusterWheatleyMultibodyDerivatives, ClusterWheatleySoftDerivativesMix
```
public class ClusterWheatleySoftDerivatives
extends java.lang.Object
implements ClusterAbstract, ClusterAbstractMultivalue
```
This class calculates the sum of all biconnected clusters using Wheatley's recursive formulation.

Nested Class Summary

Nested Classes
Modifier and Type	Class	Description
`static class`	`ClusterWheatleySoftDerivatives.ClusterRetrievePrimes`
`static class`	`ClusterWheatleySoftDerivatives.ClusterRetrievePrimesBD`	Cluster returns only BD values.

Field Summary

Fields
Modifier and Type	Field	Description
`protected double[]`	`avgAbsCheck`
`protected double[]`	`avgAbsCheckBD`
`protected double`	`BDAccFrac`
`protected double`	`beta`
`protected int[][]`	`binomial`
`protected double`	`checkFac`
`protected ClusterWheatleySoftDerivativesBD`	`clusterBD`
`protected boolean`	`count`
`protected long`	`cPairID`
`protected boolean`	`debug`
`protected boolean`	`doCaching`
`protected MayerFunction`	`f`
`protected double[][]`	`fA`
`protected double[][]`	`fB`
`protected double[][]`	`fC`
`protected double[][]`	`fQ`
`protected long`	`lastCPairID`
`protected double[]`	`lastValue`
`protected boolean`	`lastValueBD`
`protected int`	`n`
`protected long[]`	`nCheck`
`protected long[]`	`nCheckTot`
`protected int`	`nDer`
`static boolean`	`pushme`
`static boolean`	`pushmeval`
`protected IRandom`	`random`
`protected RandomMersenneTwister`	`randomJustChecking`
`protected double`	`rCut2`
`protected long`	`SoftBDcount`
`protected int`	`stepcount`
`protected long`	`timeBD`
`protected double`	`tol`
`protected long`	`totcount`
`protected double[]`	`value`
`protected boolean`	`valueBD`

Constructor Summary

Constructors
Constructor	Description
`ClusterWheatleySoftDerivatives(int nPoints, MayerFunction f, double tol, int nDer)`

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`protected void`	`calcFullFQ(BoxCluster box)`	This calculates all FQ values given that the entries for pairs have already been populated.
`void`	`calcValue(BoxCluster box)`	Returns the cluster value for the given configuration.
`double[]`	`getAllLastValues(BoxCluster box)`
`double[]`	`getAverageCheck()`
`double[]`	`getAverageCheckBD()`
`long[]`	`getNumBDChecks()`
`long[]`	`getNumCheckVisits()`
`int`	`getNumValues()`
`long`	`getSoftBDcount()`
`double`	`getSoftBDfrac()`
`long`	`getSoftcount()`
`double`	`getTimeBD()`
`ClusterAbstract`	`makeCopy()`	Returns another instance of an identical cluster (shallow copy).
`int`	`pointCount()`	Number of points in the cluster.
`void`	`printCheckData()`
`void`	`setBDAccFrac(double p, IRandom rng)`	Directs this cluster to only compute p fraction of the time when the value is too small (below tol).
`void`	`setDoCaching(boolean newDoCaching)`
`void`	`setNumBDCheckBins(int nc)`
`void`	`setRCut(double newRCut)`
`void`	`setTemperature(double temperature)`
`void`	`setTolerance(double newTol)`
`protected void`	`updateF(BoxCluster box)`
`double`	`value(BoxCluster box)`	Value of this cluster for the given pairset at the specified reciprocal temperature.
`boolean`	`valueIsBD()`	Returns true if the value most recently returned by value() was computed with BD.

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

n
```
protected final int n
```

f
```
protected final MayerFunction f
```

nDer
```
protected final int nDer
```

fQ
```
protected final double[][] fQ
```

fC
```
protected final double[][] fC
```

fA
```
protected final double[][] fA
```

fB
```
protected final double[][] fB
```

cPairID
```
protected long cPairID
```

lastCPairID
```
protected long lastCPairID
```

value
```
protected final double[] value
```

lastValue
```
protected final double[] lastValue
```

beta
```
protected double beta
```

pushme
```
public static boolean pushme
```

pushmeval
```
public static boolean pushmeval
```

tol
```
protected double tol
```

clusterBD

protected ClusterWheatleySoftDerivativesBD clusterBD

debug
```
protected boolean debug
```

doCaching
```
protected boolean doCaching
```

binomial
```
protected final int[][] binomial
```

SoftBDcount
```
protected long SoftBDcount
```

BDAccFrac
```
protected double BDAccFrac
```

random
```
protected IRandom random
```

stepcount
```
protected int stepcount
```

totcount
```
protected long totcount
```

count
```
protected boolean count
```

rCut2
```
protected double rCut2
```

valueBD
```
protected boolean valueBD
```

lastValueBD
```
protected boolean lastValueBD
```

timeBD
```
protected long timeBD
```

avgAbsCheck
```
protected double[] avgAbsCheck
```

avgAbsCheckBD
```
protected double[] avgAbsCheckBD
```

nCheck
```
protected long[] nCheck
```

nCheckTot
```
protected long[] nCheckTot
```

checkFac
```
protected double checkFac
```

randomJustChecking

protected RandomMersenneTwister randomJustChecking

Constructor Detail

ClusterWheatleySoftDerivatives

public ClusterWheatleySoftDerivatives(int nPoints,
                                      MayerFunction f,
                                      double tol,
                                      int nDer)

Method Detail
- setNumBDCheckBins
```
public void setNumBDCheckBins(int nc)
```
- setTolerance
```
public void setTolerance(double newTol)
```
- setBDAccFrac
```
public void setBDAccFrac(double p,
                         IRandom rng)
```
  Directs this cluster to only compute p fraction of the time when the value is too small (below tol). When it is computed, the value will be boosted by 1/p.
  
  Parameters:
  
  p - the fraction of time BD values will be computed
  
  rng - the random number generated used to decide to do BD or not
- setDoCaching
```
public void setDoCaching(boolean newDoCaching)
```
- makeCopy
```
public ClusterAbstract makeCopy()
```
  Description copied from interface: ClusterAbstract
  
  Returns another instance of an identical cluster (shallow copy).
  
  Specified by:
  
  makeCopy in interface ClusterAbstract
- pointCount
```
public int pointCount()
```
  Description copied from interface: ClusterAbstract
  
  Number of points in the cluster.
  
  Specified by:
  
  pointCount in interface ClusterAbstract
  
  Returns:
  
  int
- valueIsBD
```
public boolean valueIsBD()
```
  Returns true if the value most recently returned by value() was computed with BD.
- value
```
public double value(BoxCluster box)
```
  Description copied from interface: ClusterAbstract
  
  Value of this cluster for the given pairset at the specified reciprocal temperature.
  
  Specified by:
  
  value in interface ClusterAbstract
- calcFullFQ
```
protected void calcFullFQ(BoxCluster box)
```
  This calculates all FQ values given that the entries for pairs have already been populated.
- setRCut
```
public void setRCut(double newRCut)
```
- printCheckData
```
public void printCheckData()
```
- calcValue
```
public void calcValue(BoxCluster box)
```
  Returns the cluster value for the given configuration. You must call doCheck(BoxCluster) before calling this method.
- getTimeBD
```
public double getTimeBD()
```
- updateF
```
protected void updateF(BoxCluster box)
```
- setTemperature
```
public void setTemperature(double temperature)
```
  Specified by:
  
  setTemperature in interface ClusterAbstract
- getNumValues
```
public int getNumValues()
```
  Specified by:
  
  getNumValues in interface ClusterAbstractMultivalue
  
  Returns:
  
  number of values returned by getAllLastValues
- getAllLastValues
```
public double[] getAllLastValues(BoxCluster box)
```
  Specified by:
  
  getAllLastValues in interface ClusterAbstractMultivalue
- getSoftBDcount
```
public long getSoftBDcount()
```
- getSoftcount
```
public long getSoftcount()
```
- getSoftBDfrac
```
public double getSoftBDfrac()
```
- getAverageCheck
```
public double[] getAverageCheck()
```
- getAverageCheckBD
```
public double[] getAverageCheckBD()
```
- getNumBDChecks
```
public long[] getNumBDChecks()
```
- getNumCheckVisits
```
public long[] getNumCheckVisits()
```

Class ClusterWheatleySoftDerivatives

Nested Class Summary

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

n

f

nDer

fQ

fC

fA

fB

cPairID

lastCPairID

value

lastValue

beta

pushme

pushmeval

tol

clusterBD

debug

doCaching

binomial

SoftBDcount

BDAccFrac

random

stepcount

totcount

count

rCut2

valueBD

lastValueBD

timeBD

avgAbsCheck

avgAbsCheckBD

nCheck

nCheckTot

checkFac

randomJustChecking

Constructor Detail

ClusterWheatleySoftDerivatives

Method Detail

setNumBDCheckBins

setTolerance

setBDAccFrac

setDoCaching

makeCopy

pointCount

valueIsBD

value

calcFullFQ

setRCut

printCheckData

calcValue

getTimeBD

updateF

setTemperature

getNumValues

getAllLastValues

getSoftBDcount

getSoftcount

getSoftBDfrac

getAverageCheck

getAverageCheckBD

getNumBDChecks

getNumCheckVisits