Package etomica.virial.cluster

Class MayerIonicDiagram2qbonds

java.lang.Object

etomica.virial.cluster.MayerIonicDiagram2qbonds

public class MayerIonicDiagram2qbonds
extends java.lang.Object

Mayer's theory on ionic solution f-bond is splitted to k-bond, (kg+g),(kg2+g2) diagrams with g chain(s) are reduced to lower order of diagrams(here they are just simply discarded) gi is substituted by (qi - kgi) qi represent modified q bonds, gi represent REAL q bonds even number of q bonds , the final result contains q1,q2,kg1,kg2bonds

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 java.util.Set<Graph>	disconnectedP
protected boolean	doReeHoover
protected boolean	doShortcut
protected char	eBond
protected char	fBond
protected boolean	flex
protected char	g1Bond
protected char	G1Bond
protected char	g2Bond
protected char	G2Bond
protected char	GBond
protected boolean	isInteractive
protected char	kBond
protected char	kg1Bond
protected char	kg1BondMinus
protected char	kg2Bond
protected char	kg2BondMinus
protected java.util.Set<Graph>	lnfXi
protected char	mBond
protected boolean	multibody
protected int	n
protected java.util.Set<Graph>	p
protected char	q1Bond
protected char	q2Bond
protected java.util.Set<Graph>	rho
protected java.util.Set<Graph>	s

Constructor Summary

Constructors

Constructor	Description
MayerIonicDiagram2qbonds(int n, boolean multibody, boolean flex, boolean bondDecomp, boolean interactive)
MayerIonicDiagram2qbonds(int n, boolean multibody, boolean flex, int numSite, boolean bondDecomp)

Method Summary

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)

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

s

protected java.util.Set<Graph> s

rho

protected java.util.Set<Graph> rho

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

kBond

protected char kBond

GBond

protected char GBond

G1Bond

protected char G1Bond

G2Bond

protected char G2Bond

g1Bond

protected char g1Bond

g2Bond

protected char g2Bond

kg1Bond

protected char kg1Bond

kg2Bond

protected char kg2Bond

q1Bond

protected char q1Bond

q2Bond

protected char q2Bond

kg1BondMinus

protected char kg1BondMinus

kg2BondMinus

protected char kg2BondMinus

Constructor Detail

MayerIonicDiagram2qbonds

public MayerIonicDiagram2qbonds(int n,
                                boolean multibody,
                                boolean flex,
                                int numSite,
                                boolean bondDecomp)

MayerIonicDiagram2qbonds

public MayerIonicDiagram2qbonds(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()