public override void CalculateEnergyTerms(ParticleEnsemble ensemble)
{
for (int i = 0; i < ensemble.GetMaxNumberOfParticles(); ++i)
{
for (int j = (i + 1); j < ensemble.GetMaxNumberOfParticles(); ++j)
{
double MinDist = 2.0 * (ensemble.GetParticleRadius(i) + ensemble.GetParticleRadius(j));
MinimumDistance[i, j] = MinDist * MinDist;
MinimumDistance[j, i] = MinimumDistance[i, j];
LJenergyTermA[i, j] = epsilon * Math.Pow(MinDist, 12.0);
LJenergyTermA[j, i] = LJenergyTermA[i, j];
LJenergyTermB[i, j] = -2.0 * epsilon * Math.Pow(MinDist, 6.0);
LJenergyTermB[j, i] = LJenergyTermB[i, j];
LJgradientTermA[i, j] = -12.0 * LJenergyTermA[i, j];
LJgradientTermA[j, i] = LJgradientTermA[i, j];
LJgradientTermB[i, j] = -6.0 * LJenergyTermB[i, j];
LJgradientTermB[j, i] = LJgradientTermB[i, j];
}
}
}
// constructor
public SoftSpheres(ParticleEnsemble pParticleSet)
{
epsilon=10.0;
// allocate vectors holding positions & forces
LJxforces = new List<double>(new double[pParticleSet.GetMaxNumberOfParticles()]);
LJyforces = new List<double>(new double[pParticleSet.GetMaxNumberOfParticles()]);
// allocate vector holding cutoff distance for calculating Wall-Particle interactions
WallDistance = new List<double>(new double[pParticleSet.GetMaxNumberOfParticles()]);
// allocate vector holding cutoff distance for calculating particle-particle interaction
//Mat_DP tmp(0.0,pParticleSet->GetMaxNumberOfParticles(),pParticleSet->GetMaxNumberOfParticles());
MinimumDistance = new DPMatrix(0, pParticleSet.GetMaxNumberOfParticles(),pParticleSet.GetMaxNumberOfParticles());
// allocate vectors holding particle-particle LJ energy terms
LJenergyTermA = new DPMatrix(0, pParticleSet.GetMaxNumberOfParticles(),pParticleSet.GetMaxNumberOfParticles()); // =tmp;
LJenergyTermB = new DPMatrix(0, pParticleSet.GetMaxNumberOfParticles(), pParticleSet.GetMaxNumberOfParticles()); // =tmp;
LJgradientTermA = new DPMatrix(0, pParticleSet.GetMaxNumberOfParticles(), pParticleSet.GetMaxNumberOfParticles()); // =tmp;
LJgradientTermB = new DPMatrix(0, pParticleSet.GetMaxNumberOfParticles(), pParticleSet.GetMaxNumberOfParticles()); // =tmp;
CalculateEnergyTerms(pParticleSet);
// calculate initial forcefield
CalculateForceField(pParticleSet);
}