WertheimDiagrams3SiteRho

java.lang.Object
- etomica.virial.cluster.WertheimDiagrams3SiteRho

public class WertheimDiagrams3SiteRho
extends java.lang.Object

Wertheim diagram generator for GCPM water (3 site model)

Field Summary

Fields
Modifier and Type	Field	Description
`protected boolean`	`bondDecomp`
`protected java.util.Map<Graph,java.util.Set<Graph>>`	`cancelMap`
`protected java.util.Set<Graph>`	`cancelP`
`protected char`	`capF1Bond`
`protected char`	`capF2Bond`
`protected char`	`capFACBond`
`protected char`	`capFBCBond`
`protected char`	`capFBond`
`protected char`	`capFCABond`
`protected char`	`capFCBBond`
`protected java.util.Set<Graph>`	`disconnectedP`
`protected boolean`	`doReeHoover`
`protected boolean`	`doShortcut`
`protected char`	`eBond`
`protected char`	`fBond`
`protected boolean`	`flex`
`protected char`	`fRBond`
`protected boolean`	`isInteractive`
`protected java.util.Set<Graph>`	`lnfXi`
`protected char`	`mBond`
`protected char`	`mCapF1Bond`
`protected char`	`mCapF2Bond`
`protected char`	`mCapFACBond`
`protected char`	`mCapFBCBond`
`protected char`	`mCapFBond`
`protected char`	`mCapFCABond`
`protected char`	`mCapFCBBond`
`protected char`	`mERBond`
`protected boolean`	`multibody`
`protected int`	`n`
`protected java.util.Set<Graph>`	`p`
`protected java.util.Set<Graph>`	`rho`
`protected java.util.Set<Graph>`	`rho0`
`protected java.util.Set<Graph>`	`rho1`
`protected java.util.Set<Graph>`	`rhoA`
`protected java.util.Set<Graph>`	`rhoAB`
`protected java.util.Set<Graph>`	`rhoABC`
`protected java.util.Set<Graph>`	`rhoAC`
`protected java.util.Set<Graph>`	`rhoB`
`protected java.util.Set<Graph>`	`rhoBC`
`protected java.util.Set<Graph>`	`rhoC`

Constructor Summary

Constructors
Constructor	Description
`WertheimDiagrams3SiteRho(int n, boolean multibody, boolean flex, boolean bondDecomp)`
`WertheimDiagrams3SiteRho(int n, boolean multibody, boolean flex, boolean bondDecomp, boolean interactive)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`java.util.Map<Graph,java.util.Set<Graph>>`	`getCancelMap()`
`java.util.Set<Graph>`	`getExtraDisconnectedVirialGraphs()`
`java.util.Set<Graph>`	`getMSMCGraphs(boolean connectedOnly)`
`java.util.HashMap<Graph,java.util.Set<Graph>>`	`getSplitDisconnectedVirialGraphs(java.util.Set<Graph> disconnectedGraphs)`
`java.util.Set<Graph>`	`getVirialGraphs()`
`static void`	`main(java.lang.String[] args)`
`static GraphList`	`makeGraphList()`
`void`	`makeRhoDiagrams()`
`ClusterSumShell[]`	`makeSingleVirialClusters(ClusterSum coreCluster, MayerFunction e, MayerFunction f)`
`ClusterSum`	`makeVirialCluster(MayerFunction f, MayerFunction e)`
`void`	`makeVirialDiagrams()`
`void`	`populateEFBonds(Graph g, java.util.ArrayList<ClusterBonds> allBonds, boolean swap)`
`void`	`setDoReeHoover(boolean newDoReeHoover)`
`void`	`setDoShortcut(boolean newDoShortcut)`
`protected static void`	`writeSetToFile(java.util.Set<Graph> set, java.lang.String fileName)`

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
```

flex
```
protected final boolean flex
```

multibody
```
protected final boolean multibody
```

bondDecomp
```
protected final boolean bondDecomp
```

isInteractive
```
protected final boolean isInteractive
```

doReeHoover
```
protected boolean doReeHoover
```

p
```
protected java.util.Set<Graph> p
```

cancelP
```
protected java.util.Set<Graph> cancelP
```

disconnectedP

protected java.util.Set<Graph> disconnectedP

rho
```
protected java.util.Set<Graph> rho
```

rho0
```
protected java.util.Set<Graph> rho0
```

rho1
```
protected java.util.Set<Graph> rho1
```

rhoA
```
protected java.util.Set<Graph> rhoA
```

rhoB
```
protected java.util.Set<Graph> rhoB
```

rhoC
```
protected java.util.Set<Graph> rhoC
```

rhoAB
```
protected java.util.Set<Graph> rhoAB
```

rhoAC
```
protected java.util.Set<Graph> rhoAC
```

rhoBC
```
protected java.util.Set<Graph> rhoBC
```

rhoABC
```
protected java.util.Set<Graph> rhoABC
```

lnfXi
```
protected java.util.Set<Graph> lnfXi
```

cancelMap

protected java.util.Map<Graph,java.util.Set<Graph>> cancelMap

doShortcut
```
protected boolean doShortcut
```

fBond
```
protected char fBond
```

eBond
```
protected char eBond
```

mBond
```
protected char mBond
```

mERBond
```
protected char mERBond
```

capFBond
```
protected char capFBond
```

mCapFBond
```
protected char mCapFBond
```

capF1Bond
```
protected char capF1Bond
```

mCapF1Bond
```
protected char mCapF1Bond
```

capF2Bond
```
protected char capF2Bond
```

mCapF2Bond
```
protected char mCapF2Bond
```

fRBond
```
protected char fRBond
```

capFACBond
```
protected char capFACBond
```

mCapFACBond
```
protected char mCapFACBond
```

capFBCBond
```
protected char capFBCBond
```

mCapFBCBond
```
protected char mCapFBCBond
```

capFCABond
```
protected char capFCABond
```

mCapFCABond
```
protected char mCapFCABond
```

capFCBBond
```
protected char capFCBBond
```

mCapFCBBond
```
protected char mCapFCBBond
```

Constructor Detail

WertheimDiagrams3SiteRho

public WertheimDiagrams3SiteRho(int n,
                                boolean multibody,
                                boolean flex,
                                boolean bondDecomp)

WertheimDiagrams3SiteRho

public WertheimDiagrams3SiteRho(int n,
                                boolean multibody,
                                boolean flex,
                                boolean bondDecomp,
                                boolean interactive)

Method Detail

main

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

setDoReeHoover

public void setDoReeHoover(boolean newDoReeHoover)

setDoShortcut

public void setDoShortcut(boolean newDoShortcut)

getVirialGraphs

public java.util.Set<Graph> getVirialGraphs()

getMSMCGraphs

public java.util.Set<Graph> getMSMCGraphs(boolean connectedOnly)

getCancelMap

public java.util.Map<Graph,java.util.Set<Graph>> getCancelMap()

makeVirialCluster

public ClusterSum makeVirialCluster(MayerFunction f,
                                    MayerFunction e)

populateEFBonds

public void populateEFBonds(Graph g,
                            java.util.ArrayList<ClusterBonds> allBonds,
                            boolean swap)

makeSingleVirialClusters

public ClusterSumShell[] makeSingleVirialClusters(ClusterSum coreCluster,
                                                  MayerFunction e,
                                                  MayerFunction f)

getExtraDisconnectedVirialGraphs

public java.util.Set<Graph> getExtraDisconnectedVirialGraphs()

getSplitDisconnectedVirialGraphs

public java.util.HashMap<Graph,java.util.Set<Graph>> getSplitDisconnectedVirialGraphs(java.util.Set<Graph> disconnectedGraphs)

makeGraphList

public static GraphList makeGraphList()

makeRhoDiagrams
```
public void makeRhoDiagrams()
```

makeVirialDiagrams
```
public void makeVirialDiagrams()
```

writeSetToFile

protected static void writeSetToFile(java.util.Set<Graph> set,
                                     java.lang.String fileName)

Class WertheimDiagrams3SiteRho

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

n

flex

multibody

bondDecomp

isInteractive

doReeHoover

p

cancelP

disconnectedP

rho

rho0

rho1

rhoA

rhoB

rhoC

rhoAB

rhoAC

rhoBC

rhoABC

lnfXi

cancelMap

doShortcut

fBond

eBond

mBond

mERBond

capFBond

mCapFBond

capF1Bond

mCapF1Bond

capF2Bond

mCapF2Bond

fRBond

capFACBond

mCapFACBond

capFBCBond

mCapFBCBond

capFCABond

mCapFCABond

capFCBBond

mCapFCBBond

Constructor Detail

WertheimDiagrams3SiteRho

WertheimDiagrams3SiteRho

Method Detail

main

setDoReeHoover

setDoShortcut

getVirialGraphs

getMSMCGraphs

getCancelMap

makeVirialCluster

populateEFBonds

makeSingleVirialClusters

getExtraDisconnectedVirialGraphs

getSplitDisconnectedVirialGraphs

makeGraphList

makeRhoDiagrams

makeVirialDiagrams

writeSetToFile