Package etomica.virial.cluster

Class MayerIonicDiagram1qbond

java.lang.Object

etomica.virial.cluster.MayerIonicDiagram1qbond

public class MayerIonicDiagram1qbond
extends java.lang.Object

modified from WertheimNaphthalene class cluster diagrams generator for ionic solutions, based on Mayer's theory f-bond is splitted to k-bond, (kg1+g1) diagrams with g chain(s) are reduced to lower order of diagrams(here they are just simply discarded) g1/kg1 is magically changed to represent q1-bond [exp(-kappa * r / (4*pi*r)] with different domain, but g1 is still in use kg1 represents [exp(-kappa * r / (4*pi*r)] instead of [exp(-alpha * r / (4*pi*r)] (kq1 essentially) ===> then q1 is substituted by (xq1-kg1), where xq1 has domain:[sigmaHS, infinity] qi represent xqi bonds, gi represent REAL q bonds the final result contains q1(represent xq1) and kg1(represent q1) can handle 4pt just xq1 & kq1 & k in the final set of S

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	GBond
protected boolean	isInteractive
protected char	kBond
protected char	kg1Bond
protected char	kg1BondMinus
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 java.util.Set<Graph>	rho
protected java.util.Set<Graph>	s

Constructor Summary

Constructors

Constructor	Description
MayerIonicDiagram1qbond(int n, boolean multibody, boolean flex, boolean bondDecomp, boolean interactive)
MayerIonicDiagram1qbond(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

kg1Bond

protected char kg1Bond

q1Bond

protected char q1Bond

kg1BondMinus

protected char kg1BondMinus

Constructor Detail

MayerIonicDiagram1qbond

public MayerIonicDiagram1qbond(int n,
                               boolean multibody,
                               boolean flex,
                               int numSite,
                               boolean bondDecomp)

MayerIonicDiagram1qbond

public MayerIonicDiagram1qbond(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()