PotentialCalculationMappedRdf

java.lang.Object
- etomica.mappedRdf.PotentialCalculationMappedRdf

All Implemented Interfaces:: PotentialCalculation

public class PotentialCalculationMappedRdf
extends java.lang.Object
implements PotentialCalculation

Field Summary

Fields
Modifier and Type	Field	Description
`protected double`	`beta`
`protected Boundary`	`boundary`
`protected double`	`c1`
`protected double[]`	`cumint`
`protected Vector`	`dr`
`protected AtomLeafAgentManager<Vector>`	`forceManager`
`protected double[]`	`gSum`
`protected double[]`	`gSum2`
`protected int`	`nbins`
`protected double[]`	`newestgSum`
`protected double[]`	`newgSum`
`protected Potential2SoftSpherical`	`p2`
`protected double`	`q`
`protected double`	`qp`
`protected double`	`R`
`protected double`	`rcforHandfinmap`
`protected Space`	`space`
`protected double`	`sum`
`protected double[]`	`thirdterm`
`protected double`	`vCut`
`protected double`	`vol`
`protected double`	`vShift`
`protected double`	`x0`
`protected DataSourceUniform`	`xDataSource`
`protected double`	`xMax`

Constructor Summary

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

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`protected double`	`calcV(double r, double u)`
`void`	`doCalculation(IAtomList atoms, IPotentialAtomic potential)`	Method giving the specific calculation performed by this class.
`double[]`	`getGSum()`
`double`	`getq()`
`double`	`getX0()`
`DataSourceUniform`	`getXDataSource()`
`double[]`	`gR()`
`void`	`reset()`	Zero's out the RDF sum tracked by this meter.
`void`	`setBox(Box box)`
`void`	`setPotential(Potential2SoftSpherical p)`
`void`	`setTemperature(double T)`
`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

dr
```
protected final Vector dr
```

gSum
```
protected double[] gSum
```

gSum2
```
protected double[] gSum2
```

newgSum
```
protected double[] newgSum
```

newestgSum
```
protected double[] newestgSum
```

thirdterm
```
protected double[] thirdterm
```

rcforHandfinmap
```
protected double rcforHandfinmap
```

boundary
```
protected Boundary boundary
```

xDataSource

protected final DataSourceUniform xDataSource

xMax
```
protected double xMax
```

vol
```
protected double vol
```

q
```
protected double q
```

qp
```
protected double qp
```

sum
```
protected double sum
```

R
```
protected double R
```

x0
```
protected double x0
```

vCut
```
protected double vCut
```

vShift
```
protected double vShift
```

beta
```
protected double beta
```

c1
```
protected double c1
```

nbins
```
protected final int nbins
```

space
```
protected final Space space
```

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

forceManager

protected final AtomLeafAgentManager<Vector> forceManager

p2
```
protected Potential2SoftSpherical p2
```

Constructor Detail

PotentialCalculationMappedRdf

public PotentialCalculationMappedRdf(double rcforHandfinmap,
                                     Space space,
                                     Box box,
                                     int nbins,
                                     AtomLeafAgentManager<Vector> forceManager)

Method Detail

getXDataSource

public DataSourceUniform getXDataSource()

setBox
```
public void setBox(Box box)
```

getX0
```
public double getX0()
```

getq
```
public double getq()
```

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.

setPotential

public void setPotential(Potential2SoftSpherical p)

setTemperature

public void setTemperature(double T)

calcV

protected double calcV(double r,
                       double u)

gR
```
public double[] gR()
```

reset
```
public void reset()
```
Zero's out the RDF sum tracked by this meter.

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.

getGSum
```
public double[] getGSum()
```

Class PotentialCalculationMappedRdf

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

dr

gSum

gSum2

newgSum

newestgSum

thirdterm

rcforHandfinmap

boundary

xDataSource

xMax

vol

q

qp

sum

R

x0

vCut

vShift

beta

c1

nbins

space

cumint

forceManager

p2

Constructor Detail

PotentialCalculationMappedRdf

Method Detail

getXDataSource

setBox

getX0

getq

setVCut

setVolume

setPotential

setTemperature

calcV

gR

reset

doCalculation

getGSum