Package etomica.potential

Class P2O2Bartolomei

java.lang.Object

etomica.potential.P2O2Bartolomei

All Implemented Interfaces:

IPotential, IPotentialAtomic

public class P2O2Bartolomei
extends java.lang.Object
implements IPotentialAtomic

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	P2O2Bartolomei.P2O2TI

Field Summary

Fields

Modifier and Type	Field	Description
protected static double[][]	binom
protected Boundary	boundary
protected static double[]	c6
protected static double[]	c8
protected static double[]	cclec
protected double[]	fct
protected static boolean	isPT2
protected static int[]	ll
protected static int[]	lla
protected static int[]	llb
protected static int	mxter
protected static int	nbin
protected static int	nfctmx
protected static int	npun
protected static double[]	qaa
protected static double[]	qaaMRCI
protected static double[]	qaaPT2
protected static double[][]	qajmols
protected static double[][]	qajmolsMRCI
protected static double[][]	qajmolsPT2
protected static double[]	qajp1
protected static double[]	qajp1MRCI
protected static double[]	qajp1PT2
protected static double[]	qajpn
protected static double[]	qajpnMRCI
protected static double[]	qajpnPT2
protected static double[]	qbet
protected static double[]	qbetMRCI
protected static double[]	qbetPT2
protected static double[]	rfit
protected static double	rfit0
protected static double[]	rfitMRCI
protected static double[]	rfitPT2
protected static double	rMin
static int	s
protected static double[]	saa
protected static double[]	saaMRCI
protected static double[]	saaPT2
protected static double[][]	sajmols
protected static double[][]	sajmolsMRCI
protected static double[][]	sajmolsPT2
protected static double[]	sajp1
protected static double[]	sajp1MRCI
protected static double[]	sajp1PT2
protected static double[]	sajpn
protected static double[]	sajpnMRCI
protected static double[]	sajpnPT2
protected static double[]	sbet
protected static double[]	sbetMRCI
protected static double[]	sbetPT2
protected Space	space
protected static double[]	taa
protected static double[]	taaMRCI
protected static double[]	taaPT2
protected static double[][]	tajmols
protected static double[][]	tajmolsMRCI
protected static double[][]	tajmolsPT2
protected static double[]	tajp1
protected static double[]	tajp1MRCI
protected static double[]	tajp1PT2
protected static double[]	tajpn
protected static double[]	tajpnMRCI
protected static double[]	tajpnPT2
protected static double[]	tbet
protected static double[]	tbetMRCI
protected static double[]	tbetPT2

Constructor Summary

Constructors

Constructor	Description
P2O2Bartolomei(Space space)

Method Summary

Modifier and Type	Method	Description
static double	abicipeso4(double rSim, double thearad, double thebrad, double phirad)
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
double	getRange()	Returns the range over which the potential applies.
static void	main(java.lang.String[] args)
P2O2Bartolomei.P2O2TI	makeTI(double temperature)
int	nBody()	The number of atoms on which the potential depends.
protected static void	pascal()
protected static double	plm(int l, int mm, double x)
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
static void	setPT2(boolean b)
static void	setS(int a)
protected static double[]	spline(double[] y, double yp1, double ypn)
protected static double	splint(double[] ya, double[] y2a, double x)
protected static double[]	stx3leval(double costha, double costhb, double phi)
protected static double	threej(int j1, int j2, int j3, int m1, int m2, int m3)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

boundary

protected Boundary boundary

space

protected final Space space

s

public static int s

isPT2

protected static boolean isPT2

nfctmx

protected static final int nfctmx

See Also:

Constant Field Values

mxter

protected static final int mxter

See Also:

Constant Field Values

nbin

protected static final int nbin

See Also:

Constant Field Values

npun

protected static int npun

fct

protected double[] fct

binom

protected static double[][] binom

lla

protected static final int[] lla

llb

protected static final int[] llb

ll

protected static final int[] ll

rfit0

protected static final double rfit0

See Also:

Constant Field Values

rMin

protected static final double rMin

c6

protected static final double[] c6

c8

protected static final double[] c8

cclec

protected static final double[] cclec

rfit

protected static double[] rfit

sajp1

protected static double[] sajp1

sajpn

protected static double[] sajpn

saa

protected static double[] saa

sbet

protected static double[] sbet

tajp1

protected static double[] tajp1

tajpn

protected static double[] tajpn

taa

protected static double[] taa

tbet

protected static double[] tbet

qajp1

protected static double[] qajp1

qajpn

protected static double[] qajpn

qaa

protected static double[] qaa

qbet

protected static double[] qbet

sajmols

protected static double[][] sajmols

tajmols

protected static double[][] tajmols

qajmols

protected static double[][] qajmols

rfitMRCI

protected static final double[] rfitMRCI

sajmolsMRCI

protected static final double[][] sajmolsMRCI

sajp1MRCI

protected static final double[] sajp1MRCI

sajpnMRCI

protected static final double[] sajpnMRCI

saaMRCI

protected static final double[] saaMRCI

sbetMRCI

protected static final double[] sbetMRCI

tajmolsMRCI

protected static final double[][] tajmolsMRCI

tajp1MRCI

protected static final double[] tajp1MRCI

tajpnMRCI

protected static final double[] tajpnMRCI

taaMRCI

protected static final double[] taaMRCI

tbetMRCI

protected static final double[] tbetMRCI

qajmolsMRCI

protected static final double[][] qajmolsMRCI

qajp1MRCI

protected static final double[] qajp1MRCI

qajpnMRCI

protected static final double[] qajpnMRCI

qaaMRCI

protected static final double[] qaaMRCI

qbetMRCI

protected static final double[] qbetMRCI

rfitPT2

protected static final double[] rfitPT2

sajmolsPT2

protected static final double[][] sajmolsPT2

sajp1PT2

protected static final double[] sajp1PT2

sajpnPT2

protected static final double[] sajpnPT2

saaPT2

protected static final double[] saaPT2

sbetPT2

protected static final double[] sbetPT2

tajmolsPT2

protected static final double[][] tajmolsPT2

tajp1PT2

protected static final double[] tajp1PT2

tajpnPT2

protected static final double[] tajpnPT2

taaPT2

protected static final double[] taaPT2

tbetPT2

protected static final double[] tbetPT2

qajmolsPT2

protected static final double[][] qajmolsPT2

qajp1PT2

protected static final double[] qajp1PT2

qajpnPT2

protected static final double[] qajpnPT2

qaaPT2

protected static final double[] qaaPT2

qbetPT2

protected static final double[] qbetPT2

Constructor Detail

P2O2Bartolomei

public P2O2Bartolomei(Space space)

Method Detail

main

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

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

setBox

public void setBox(Box box)

Description copied from interface: IPotential

Informs the potential of the box on which it acts so that it can properly consider the boundaries.

Specified by:

setBox in interface IPotential

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

energy

public double energy(IAtomList atoms)

Description copied from interface: IPotentialAtomic

Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.

Specified by:

energy in interface IPotentialAtomic

setS

public static void setS(int a)

setPT2

public static void setPT2(boolean b)

abicipeso4

public static double abicipeso4(double rSim,
                                double thearad,
                                double thebrad,
                                double phirad)

stx3leval

protected static double[] stx3leval(double costha,
                                    double costhb,
                                    double phi)

splint

protected static double splint(double[] ya,
                               double[] y2a,
                               double x)

spline

protected static double[] spline(double[] y,
                                 double yp1,
                                 double ypn)

pascal

protected static void pascal()

threej

protected static double threej(int j1,
                               int j2,
                               int j3,
                               int m1,
                               int m2,
                               int m3)

plm

protected static double plm(int l,
                            int mm,
                            double x)

makeTI

public P2O2Bartolomei.P2O2TI makeTI(double temperature)