void InfoModel::ModelWithCluster( InfoModel &model, Clusters &cluster )
{
model.energy = cluster.GetEnergy();
model.N = cluster.GetAtomsNumber();
model.alloy = cluster.GetAlloy();
model.alloyNum = cluster.GetAlloyNum();
}
double GuptaPotentialEnergy::EnergyValue(Clusters& cluster)
{
int N = cluster.GetAtomsNumber();
_atomEnergy.resize(N);
double *dis = cluster.GetDistancePointer();
double E = 0;
vector<double> VEN(N,0);
vector<double> PEN(N,0);
Alloy alloy = cluster.GetAlloy();
for (int i = 0; i < N - 1; i ++)
{
for (int j = i + 1; j < N; j ++)
{
double r = dis[ i * N + j ];
int note1 = cluster.GetAtomAtIndex(i).GetNote();
int note2 = cluster.GetAtomAtIndex(j).GetNote();
Gupta_AtomParamter parameter = (Gupta_AtomParamter&)ReturnAtomParameter(alloy[note1],alloy[note2]);
double FMJN = r / parameter.r0 - 1;
double FMJV = parameter.A * exp( -parameter.P * FMJN );
double FMJP = parameter.Xi * parameter.Xi * exp( -2 * parameter.q *FMJN );
VEN[i] += FMJV;
VEN[j] += FMJV;
PEN[i] += FMJP;
PEN[j] += FMJP;
}
}
for (int i = 0; i < N; i++)
{
_atomEnergy[i] = VEN[i] - sqrt(PEN[i]);
E += _atomEnergy[i];
}
cluster.SetEnergyVectorOfAtoms(_atomEnergy);
cluster.SetEnergy(E);
return E;
}
double GuptaPotentialEnergy::ForceValue(Clusters& cluster)
{
int N = cluster.GetAtomsNumber();
double *dis = cluster.GetDistancePointer();
vector<double> PEN(N,0);
Alloy alloy = cluster.GetAlloy();
for (int i = 0; i < N - 1; i ++)
{
for (int j = i + 1; j < N; j ++)
{
double r = dis[ i * N + j ];
int note1 = cluster.GetAtomAtIndex(i).GetNote();
int note2 = cluster.GetAtomAtIndex(j).GetNote();
Gupta_AtomParamter parameter = (Gupta_AtomParamter&)ReturnAtomParameter(alloy[note1],alloy[note2]);
double FMJN = r / parameter.r0 - 1;
double FMJP = parameter.Xi * parameter.Xi * exp( -2 * parameter.q *FMJN );
PEN[i] += FMJP;
PEN[j] += FMJP;
}
}
for (int i = 0; i < N; i++)
PEN[i] = 1/sqrt(PEN[i])/2;
_atomForceAlongX.resize(N);
_atomForceAlongY.resize(N);
_atomForceAlongZ.resize(N);
_atomForceAlongX.assign(N,0);
_atomForceAlongY.assign(N,0);
_atomForceAlongZ.assign(N,0);
for (int i = 0; i < N-1; i++)
{
for (int j = i + 1; j < N; j++)
{
double r = dis[ i * N + j ];
int note1 = cluster.GetAtomAtIndex(i).GetNote();
int note2 = cluster.GetAtomAtIndex(j).GetNote();
Gupta_AtomParamter parameter = (Gupta_AtomParamter&)ReturnAtomParameter(alloy[note1],alloy[note2]);
double FMJN = r / parameter.r0 - 1;
double dFMJV = - parameter.P / parameter.r0 * parameter.A * exp( -parameter.P * FMJN ) * 2;
double dFMJP = -2 * parameter.q / parameter.r0 * parameter.Xi * parameter.Xi * exp( -2 * parameter.q *FMJN );
double FK = dFMJV - (PEN[i] + PEN[j]) * dFMJP;
Atom atomOfI = cluster.GetAtomAtIndex(i);
AtomPos posOfAtomAtI = atomOfI.GetPos();
Atom atomOfJ = cluster.GetAtomAtIndex(j);
AtomPos posOfAtomAtJ = atomOfJ.GetPos();
_atomForceAlongX[i] = _atomForceAlongX[i]+FK*(posOfAtomAtI.x-posOfAtomAtJ.x)/r;
_atomForceAlongX[j] = _atomForceAlongX[j]-FK*(posOfAtomAtI.x-posOfAtomAtJ.x)/r;
_atomForceAlongY[i] = _atomForceAlongY[i]+FK*(posOfAtomAtI.y-posOfAtomAtJ.y)/r;
_atomForceAlongY[j] = _atomForceAlongY[j]-FK*(posOfAtomAtI.y-posOfAtomAtJ.y)/r;
_atomForceAlongZ[i] = _atomForceAlongZ[i]+FK*(posOfAtomAtI.z-posOfAtomAtJ.z)/r;
_atomForceAlongZ[j] = _atomForceAlongZ[j]-FK*(posOfAtomAtI.z-posOfAtomAtJ.z)/r;
}
}
cluster.SetForceXYZVectorOfAtoms(_atomForceAlongX,_atomForceAlongY,_atomForceAlongZ);
double forceXOfCluster = 0, forceYOfCluster = 0, forceZOfCluster = 0;
for (int i = 0; i < N; i++)
{
forceXOfCluster += _atomForceAlongX[i] * _atomForceAlongX[i];
forceYOfCluster += _atomForceAlongY[i] * _atomForceAlongY[i];
forceZOfCluster += _atomForceAlongZ[i] * _atomForceAlongZ[i];
}
double F = sqrt(forceXOfCluster + forceYOfCluster + forceZOfCluster );
cluster.SetForceOfCluster(F);
return F;
}
