PotentialCalculationMappedVirial

java.lang.Object
- etomica.mappedvirial.PotentialCalculationMappedVirial

All Implemented Interfaces:

PotentialCalculation
```
public class PotentialCalculationMappedVirial
extends java.lang.Object
implements PotentialCalculation
```
PotentialCalculation that implements mapped-averaged virial (to get the pressure).

Field Summary

Fields
Modifier and Type	Field	Description
`protected IteratorDirective`	`allAtoms`
`protected double`	`beta`
`protected Box`	`box`
`protected double`	`c1`
`protected double[]`	`cumint`
`protected Vector`	`dr`
`protected AtomLeafAgentManager<Vector>`	`forceManager`
`protected int`	`nbins`
`protected AtomPair`	`pair`
`protected double`	`q`
`protected double`	`qu`
`protected Space`	`space`
`protected double`	`sum`
`protected double`	`vCut`
`protected double`	`vol`
`protected double`	`vShift`
`protected double`	`x0`

Constructor Summary

Constructors
Constructor	Description
`PotentialCalculationMappedVirial(Space space, Box box, int nbins, AtomLeafAgentManager<Vector> forceManager)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`protected double`	`calcXs(double r, double u)`
`protected double`	`cumint(double r)`
`void`	`doCalculation(IAtomList atoms, IPotentialAtomic potential)`	Method giving the specific calculation performed by this class.
`double`	`getPressure()`
`double`	`getQ()`
`double`	`getQU()`
`double`	`getX0()`
`static void`	`main(java.lang.String[] args)`
`void`	`reset()`
`void`	`setTemperature(double T, Potential2SoftSpherical p2)`
`void`	`setVCut(double newVCut)`
`void`	`setVolume(double newVol)`	Sets volume to an arbitrary value (instead of the box volume).

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

Field Detail

box
```
protected final Box box
```

allAtoms

protected final IteratorDirective allAtoms

forceManager

protected final AtomLeafAgentManager<Vector> forceManager

space
```
protected final Space space
```

beta
```
protected double beta
```

dr
```
protected final Vector dr
```

c1
```
protected double c1
```

cumint
```
protected final double[] cumint
```

pair
```
protected final AtomPair pair
```

vol
```
protected double vol
```

q
```
protected double q
```

qu
```
protected double qu
```

vShift
```
protected double vShift
```

nbins
```
protected final int nbins
```

sum
```
protected double sum
```

x0
```
protected double x0
```

vCut
```
protected double vCut
```

Constructor Detail

PotentialCalculationMappedVirial

public PotentialCalculationMappedVirial(Space space,
                                        Box box,
                                        int nbins,
                                        AtomLeafAgentManager<Vector> forceManager)

Method Detail

main

public static void main(java.lang.String[] args)

getX0
```
public double getX0()
```

setVCut

public void setVCut(double newVCut)

setVolume
```
public void setVolume(double newVol)
```
Sets volume to an arbitrary value (instead of the box volume). This is used for 1/(1+q/V) terms.

setTemperature

public void setTemperature(double T,
                           Potential2SoftSpherical p2)

calcXs

protected double calcXs(double r,
                        double u)

cumint
```
protected double cumint(double r)
```

getQ
```
public double getQ()
```

getQU
```
public double getQU()
```

reset
```
public void reset()
```

doCalculation
```
public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)
```
Description copied from interface: PotentialCalculation

Method giving the specific calculation performed by this class.

Specified by:

doCalculation in interface PotentialCalculation

Parameters:

atoms - IAtomSet the atom sets for which the calculation is performed.

potential - The potential used to apply the action defined by this class.

getPressure
```
public double getPressure()
```

Class PotentialCalculationMappedVirial

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

box

allAtoms

forceManager

space

beta

dr

c1

cumint

pair

vol

q

qu

vShift

nbins

sum

x0

vCut

Constructor Detail

PotentialCalculationMappedVirial

Method Detail

main

getX0

setVCut

setVolume

setTemperature

calcXs

cumint

getQ

getQU

reset

doCalculation

getPressure