PotentialCalculationMappedEnergy

java.lang.Object
- etomica.mappedvirial.PotentialCalculationMappedEnergy

All Implemented Interfaces:

PotentialCalculation
```
public class PotentialCalculationMappedEnergy
extends java.lang.Object
implements PotentialCalculation
```
PotentialCalculation that implements mapped-averaged framework (to get the energy).

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`	`qp`
`protected double`	`qp_q`
`protected Space`	`space`
`protected double`	`sum`
`protected double[]`	`sum_separate`
`protected double`	`vCut`
`protected double`	`vol`
`protected double`	`vShift`
`protected double`	`x0`

Constructor Summary

Constructors
Constructor	Description
`PotentialCalculationMappedEnergy(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`	`calcV(double r, double u)`
`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`	`getEnergy()`
`double`	`getqp()`
`double`	`getQP_Q()`
`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
```

qp
```
protected double qp
```

qp_q
```
protected double qp_q
```

nbins
```
protected final int nbins
```

sum
```
protected double sum
```

sum_separate
```
protected double[] sum_separate
```

x0
```
protected double x0
```

vCut
```
protected double vCut
```

vShift
```
protected double vShift
```

Constructor Detail

PotentialCalculationMappedEnergy

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

Method Detail

main

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

Throws:: java.io.IOException

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)

calcV

protected double calcV(double r,
                       double u)

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

getQP_Q
```
public double getQP_Q()
```

getqp
```
public double getqp()
```

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.

getEnergy
```
public double getEnergy()
```

Class PotentialCalculationMappedEnergy

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

qp

qp_q

nbins

sum

sum_separate

x0

vCut

vShift

Constructor Detail

PotentialCalculationMappedEnergy

Method Detail

main

getX0

setVCut

setVolume

setTemperature

calcXs

calcV

cumint

getQP_Q

getqp

reset

doCalculation

getEnergy