MeterWidomInsertionCorrection

java.lang.Object
- etomica.liquidLJ.MeterWidomInsertionCorrection

All Implemented Interfaces:

IDataSource
```
public class MeterWidomInsertionCorrection
extends java.lang.Object
implements IDataSource
```
Meter to measure the chemical potential (as its exponent: exp(-mu/kT)) of a species via the Widom insertion method. Call to getDataAsScalar returns a Widom-insertion average (i.e., sum of exp(-energy/kT) using a configurable number of insertion trials) for a molecule of the desired species in the given box in its current configuration. It is expected that repeated calls will be averaged to give an overall insertion average for many configurations of the box.
Meter can be configured to measure the residual chemical potential -- above the ideal-gas value -- or the full chemical potential. If not configured for the residual chemical potential, the insertion average will be multiplied by the species number density in the box in its current configuration. Default behavior will give residual chemical potential. The actual chemical potential can be calculated as -kT ln() where x is the value returned by getDataAsScalar.

Field Summary

Fields
Modifier and Type	Field	Description
`protected Box`	`box`
`protected DataDoubleArray`	`data`
`protected DataDoubleArray.DataInfoDoubleArray`	`dataInfo`	Number of insertions attempted in each call to currentValue Default is 100
`double`	`epsFactor`
`protected RandomPositionSource`	`positionSource`
`protected double`	`pressureFast`
`protected double`	`pressureFull`
`protected boolean`	`residual`
`protected DataTag`	`tag`
`protected double`	`temperature`
`protected double`	`uFac`
`protected double`	`v0`
`protected IFunction`	`vBias`

Constructor Summary

Constructors
Constructor Description

MeterWidomInsertionCorrection(Space space, IRandom random)

Constructors
Constructor	Description
`MeterWidomInsertionCorrection(Space space, IRandom random)`

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`IData`	`getData()`	Performs a Widom insertion average, doing nInsert insertion attempts Temperature used to get exp(-uTest/kT) is that of the integrator for the box
`IDataInfo`	`getDataInfo()`
`int`	`getNInsert()`	Accessor to number of Widom insertions attempted with each call to currentValue
`RandomPositionSource`	`getPositionSource()`	Returns the RandomPositionSource used by this meter.
`ISpecies`	`getSpecies()`	Accessor for the species for which chemical potential is evaluated
`DataTag`	`getTag()`
`void`	`setBox(Box newBox)`
`void`	`setEnergyFac(double newEnergyFac)`
`void`	`setEnergyMeter(MeterPotentialEnergy newEnergyMeterFast, MeterPotentialEnergy newEnergyMeterFull)`
`void`	`setNInsert(int n)`	Number of Widom insertions attempted with each call to currentValue
`void`	`setPositionSource(RandomPositionSource newPositionSource)`	Sets a new RandomPositionSource for this meter to use.
`void`	`setPressure(double newPressureFast, double newPressureFull, IFunction vBias)`
`void`	`setResidual(boolean newResidual)`
`void`	`setSpecies(ISpecies s)`	Sets the species, takes a prototype molecule, and gets handle to appropriate species agent in box
`void`	`setTemperature(double newTemperature)`

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

Field Detail

dataInfo
```
protected final DataDoubleArray.DataInfoDoubleArray dataInfo
```
Number of insertions attempted in each call to currentValue Default is 100

data
```
protected final DataDoubleArray data
```

tag
```
protected final DataTag tag
```

positionSource

protected RandomPositionSource positionSource

box
```
protected Box box
```

temperature
```
protected double temperature
```

uFac
```
protected double uFac
```

epsFactor
```
public double epsFactor
```

residual
```
protected boolean residual
```

pressureFast
```
protected double pressureFast
```

pressureFull
```
protected double pressureFull
```

v0
```
protected double v0
```

vBias
```
protected IFunction vBias
```

Constructor Detail

MeterWidomInsertionCorrection

public MeterWidomInsertionCorrection(Space space,
                                     IRandom random)

Method Detail
- setSpecies
```
public void setSpecies(ISpecies s)
```
  Sets the species, takes a prototype molecule, and gets handle to appropriate species agent in box
- getSpecies
```
public ISpecies getSpecies()
```
  Accessor for the species for which chemical potential is evaluated
- setEnergyFac
```
public void setEnergyFac(double newEnergyFac)
```
- setNInsert
```
public void setNInsert(int n)
```
  Number of Widom insertions attempted with each call to currentValue
- getNInsert
```
public int getNInsert()
```
  Accessor to number of Widom insertions attempted with each call to currentValue
- setResidual
```
public void setResidual(boolean newResidual)
```
- setPressure
```
public void setPressure(double newPressureFast,
                        double newPressureFull,
                        IFunction vBias)
```
- getData
```
public IData getData()
```
  Performs a Widom insertion average, doing nInsert insertion attempts Temperature used to get exp(-uTest/kT) is that of the integrator for the box
  
  Specified by:
  
  getData in interface IDataSource
  
  Returns:
  
  the sum of exp(-uTest/kT)/nInsert
- getTag
```
public DataTag getTag()
```
  Specified by:
  
  getTag in interface IDataSource
  
  Returns:
  
  a tag that uniquely identifies the IDataInfo
- getDataInfo
```
public IDataInfo getDataInfo()
```
  Specified by:
  
  getDataInfo in interface IDataSource
- setEnergyMeter
```
public void setEnergyMeter(MeterPotentialEnergy newEnergyMeterFast,
                           MeterPotentialEnergy newEnergyMeterFull)
```
- setBox
```
public void setBox(Box newBox)
```
- setTemperature
```
public void setTemperature(double newTemperature)
```
- setPositionSource
```
public void setPositionSource(RandomPositionSource newPositionSource)
```
  Sets a new RandomPositionSource for this meter to use. By default, a position source is used which assumes rectangular boundaries.
- getPositionSource
```
public RandomPositionSource getPositionSource()
```
  Returns the RandomPositionSource used by this meter.

Class MeterWidomInsertionCorrection

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

dataInfo

data

tag

positionSource

box

temperature

uFac

epsFactor

residual

pressureFast

pressureFull

v0

vBias

Constructor Detail

MeterWidomInsertionCorrection

Method Detail

setSpecies

getSpecies

setEnergyFac

setNInsert

getNInsert

setResidual

setPressure

getData

getTag

getDataInfo

setEnergyMeter

setBox

setTemperature

setPositionSource

getPositionSource