public class P2WaterSzalewicz extends java.lang.Object implements IPotentialTorque
Modifier and Type | Class and Description |
---|---|
static class |
P2WaterSzalewicz.Component |
class |
P2WaterSzalewicz.P2H2OSC |
Modifier and Type | Field and Description |
---|---|
protected double[] |
aj |
protected double[] |
aj3 |
protected IVector[] |
allOr |
protected double |
bohrConv |
static boolean |
broken3body |
protected static double[] |
c |
protected static double[] |
c3 |
protected static double[] |
chrg3 |
protected static double |
cmzFix |
protected IVectorMutable[] |
com0 |
protected IVector[] |
com3 |
protected P2WaterSzalewicz.Component |
component |
protected static double |
core |
static boolean |
debug |
protected double[][] |
distPol |
protected double[][] |
dmptab |
protected IVectorMutable[][] |
E0 |
protected IVectorMutable |
E1 |
protected IVectorMutable |
epom |
protected static double |
gamma |
protected IVectorMutable[] |
Gpol |
protected IVectorMutable |
H1O |
protected static double[] |
H1pol |
protected IVectorMutable |
H2O |
protected static double[] |
H2pol |
protected int[] |
ijk |
protected static int[][] |
ind_beta |
protected static int[][] |
ind_C10 |
protected static int[][] |
ind_C6 |
protected static int[][] |
ind_C8 |
protected static int[] |
ind_charge |
protected static int[][] |
ind_d1 |
protected static int[][] |
ind_d10 |
protected static int[][] |
ind_d6 |
protected static int[][] |
ind_d8 |
protected int[][][][][][] |
ind_lin |
protected static int[][] |
ind3_beta |
protected static int[][] |
ind3_gamma |
protected static int[][] |
ind3_R0 |
protected static double |
mass |
protected static int |
nlin |
protected int |
nlin3 |
protected static int |
npol |
protected static int |
nsite3 |
protected IVectorMutable |
or2 |
protected static double[] |
params |
protected static double[] |
params3 |
protected static double[] |
pol |
protected IVectorMutable |
polE1 |
protected static double |
R0 |
protected IVectorMutable[] |
Rpol |
protected IVectorMutable |
rTmp |
protected IVectorMutable |
S2 |
protected IVectorMutable |
S3 |
protected IVectorMutable |
sep |
protected static double[][] |
siteDoubles |
protected IVectorMutable[][] |
sitePos |
protected IVector[][] |
sitePos3 |
protected static IVectorMutable[] |
sites |
protected ISpace |
space |
Constructor and Description |
---|
P2WaterSzalewicz(ISpace space,
int nBody) |
Modifier and Type | Method and Description |
---|---|
protected double |
damp(int n,
double beta,
double r) |
protected void |
efieldBohrDamped(IVector veci,
IVector[] sitebt,
double delta)
Calculate the contribution of molecule b to the field on a
Use the CC-pol site charges.
|
double |
energy(IAtomList atoms)
Returns the interaction energy between the given atoms.
|
protected void |
fill(int iat,
int jat,
int kat,
int ip,
int jp,
int kp,
int nr) |
protected double |
fit3b() |
static double[] |
getQ() |
double |
getRange()
Returns the range over which the potential applies.
|
static IVector[] |
getSites(ISpace space) |
IVector[] |
gradient(IAtomList atoms)
Returns the gradient of the potential as it applies to each atom in the
given AtomSet, indicating how the energy would change as the position of
the first atom is varied.
|
IVector[] |
gradient(IAtomList atoms,
Tensor pressureTensor)
Returns the same gradient as gradient(AtomSet) and also adds in the
contribution of the AtomSet to the pressureTensor.
|
IVector[][] |
gradientAndTorque(IAtomList atoms) |
double |
indN_iter()
Compute the iterative induction between N water molecules
using several polarization centers in the molecular plane
|
static void |
main(java.lang.String[] args) |
static void |
main1(java.lang.String[] args) |
static void |
main2(java.lang.String[] args) |
static void |
main3(java.lang.String[] args) |
P2WaterSzalewicz.P2H2OSC |
makeSemiclassical(double temperature) |
int |
nBody()
The number of atoms on which the potential depends.
|
protected double |
S2fit(double AOOex,
double AHHex,
double AOHex,
double betaOO,
double betaHH,
double betaOH,
double exqpos) |
void |
setBox(IBox box)
Informs the potential of the box on which it acts so that it can
properly consider the boundaries.
|
void |
setComponent(P2WaterSzalewicz.Component newComponent) |
protected void |
Tprod(IVector Ri,
IVector Rj,
IVector u,
double rij)
Calculate the vector V resulting from the action
of the dipole propagator tensor T_ij on U
Ri, Rj - position vectors of molecules i and j, respectively
rij = |Ri - Rj|^(-3)
|
double |
virial(IAtomList atoms) |
public static final boolean broken3body
protected static final double[][] siteDoubles
protected static final IVectorMutable[] sites
protected static final double[] params
protected static final double[] c
protected static final int[] ind_charge
protected static final int[][] ind_beta
protected static final double[] params3
protected static final double[] c3
protected static final int[][] ind3_beta
protected static final int[][] ind3_gamma
protected static final int[][] ind3_R0
protected static final int[][] ind_d1
protected static final int[][] ind_d6
protected static final int[][] ind_d8
protected static final int[][] ind_d10
protected static final int[][] ind_C6
protected static final int[][] ind_C8
protected static final int[][] ind_C10
protected static final double mass
protected static final double cmzFix
protected static final double gamma
protected static final double R0
protected final IVectorMutable[][] sitePos
protected final IVectorMutable[] com0
protected final IVectorMutable rTmp
protected final IVectorMutable or2
protected final IVector[] allOr
protected static final int npol
protected final IVectorMutable[][] E0
protected final IVectorMutable E1
protected final IVectorMutable polE1
protected final int[][][][][][] ind_lin
protected P2WaterSzalewicz.Component component
protected final double[] aj3
protected final double bohrConv
protected final ISpace space
protected static final int nlin
protected final int nlin3
protected final double[] aj
protected static final double core
public static boolean debug
protected final IVectorMutable[] Rpol
protected final IVectorMutable[] Gpol
protected final IVectorMutable epom
protected final double[][] distPol
protected final double[][] dmptab
protected static final double[] pol
protected static final double[] H1pol
protected static final double[] H2pol
protected final IVectorMutable H1O
protected final IVectorMutable H2O
protected final IVector[] com3
protected final IVector[][] sitePos3
protected final IVectorMutable sep
protected static final int nsite3
protected final int[] ijk
protected static final double[] chrg3
protected final IVectorMutable S2
protected final IVectorMutable S3
public P2WaterSzalewicz(ISpace space, int nBody)
public static double[] getQ()
protected void fill(int iat, int jat, int kat, int ip, int jp, int kp, int nr)
public void setComponent(P2WaterSzalewicz.Component newComponent)
public double virial(IAtomList atoms)
virial
in interface PotentialSoft
public IVector[] gradient(IAtomList atoms)
PotentialSoft
gradient
in interface PotentialSoft
public IVector[] gradient(IAtomList atoms, Tensor pressureTensor)
PotentialSoft
gradient
in interface PotentialSoft
public double energy(IAtomList atoms)
IPotentialAtomic
energy
in interface IPotentialAtomic
protected double damp(int n, double beta, double r)
public double indN_iter()
protected void efieldBohrDamped(IVector veci, IVector[] sitebt, double delta)
protected void Tprod(IVector Ri, IVector Rj, IVector u, double rij)
protected double fit3b()
protected double S2fit(double AOOex, double AHHex, double AOHex, double betaOO, double betaHH, double betaOH, double exqpos)
public double getRange()
IPotential
getRange
in interface IPotential
public void setBox(IBox box)
IPotential
setBox
in interface IPotential
public int nBody()
IPotential
nBody
in interface IPotential
public IVector[][] gradientAndTorque(IAtomList atoms)
gradientAndTorque
in interface IPotentialTorque
public P2WaterSzalewicz.P2H2OSC makeSemiclassical(double temperature)
public static void main1(java.lang.String[] args)
public static void main3(java.lang.String[] args)
public static void main2(java.lang.String[] args)
public static void main(java.lang.String[] args)