/// <summary> /// function to calculate Soft Spheres forcefield /// </summary> /// <param name="ensemble"></param> public override void CalculateForceField(ParticleEnsemble ensemble) { // variable declarations int i; double posXi, posYi, radius; double PotentialEnergy = 0.0; // variable initializations int BoxHeight = ensemble.GetBoxHeight(); int BoxWidth = ensemble.GetBoxWidth(); // #pragma omp parallel for for (i = 0; i < ensemble.GetNumberOfParticles(); ++i) { // initialize vectors holding forces forces[i] = new DPVector(0, 0); // HERE'S THE PROBLEM - THE INDEX WILL OVERRUN THE VECTOR SIZE!!! } //#pragma omp parallel for for (i = 0; i < ensemble.GetNumberOfParticles(); ++i) { Particle particle = ensemble.GetParticle(i); posXi = particle.Position.X; //ensemble.GetXParticlePosition(i); posYi = particle.Position.Y; //ensemble.GetYParticlePosition(i); radius = particle.Radius; //ensemble.GetParticleRadius(i); // get pixel vectors along the particle's X & Y axes for getting gradient of image field // there are 2 steps to this process: // (1) do some gaussian smoothing with a user defined width parameter (this determines how // many pixels we need // (2) determine the gradient from linear regression of the 3 surrounding points... // cout << "particle " << i << " Xpos " << posXi << " Ypos " << posYi << endl; // first get the vectors that we need - the length of the vectors depend on the width of the gaussian // if the pixels are near the edge, the pixels beyond them (which arent in the image) are simply returned as zeros // vector < double > AllThePixelsAlongX = pParticleSet->GetAllThePixelsAlongX(posYi,posXi,RangeEitherSide); // xforces[i] = pParticleSet->GetGradientScaleFactor()*GaussianSmoothedSlope(posXi,AllThePixelsAlongX); // cout << "Xposition " << posXi << endl; if (m_CalculateForceField_TempArray.Length < RangeEitherSide + 1) { m_CalculateForceField_TempArray = new double[RangeEitherSide + 1]; } int count; DPVector newForce = new DPVector(); GetSubsetOfPixelsAlongX(posYi, posXi, RangeEitherSide + 1, ref m_CalculateForceField_TempArray, out count); // for(int kk=0; kk<SubsetOfPixelsAlongX.size(); ++kk){ // cout << kk << " " << SubsetOfPixelsAlongX[kk] << endl; // } // cout << "Xposition " << posXi << endl; // for(int kk=1;kk<SubsetOfPixelsAlongX.size();++kk){cout << kk << " " << SubsetOfPixelsAlongX[kk] << endl;} newForce.X = ensemble.GetGradientScaleFactor() * GaussianSmoothedSlope(posXi, m_CalculateForceField_TempArray, count); // vector < double > AllThePixelsAlongY = pParticleSet->GetAllThePixelsAlongY(posXi,posYi,RangeEitherSide); // cout << "Yposition " << posYi << endl; // for(int kk=0;kk<AllThePixelsAlongY.size();++kk){cout << kk << " " << AllThePixelsAlongY[kk] << endl;} // yforces[i] = pParticleSet->GetGradientScaleFactor()*GaussianSmoothedSlope(posYi,AllThePixelsAlongY); GetSubsetOfPixelsAlongY(posXi, posYi, RangeEitherSide + 1, ref m_CalculateForceField_TempArray, out count); //List<double> SubsetOfPixelsAlongY = GetSubsetOfPixelsAlongY(posXi, posYi, RangeEitherSide + 1); // cout << "Yposition " << endl; newForce.Y = ensemble.GetGradientScaleFactor() * GaussianSmoothedSlope(posYi, m_CalculateForceField_TempArray, count); // cout << "yforces[i] " << i << " " << yforces[i] << endl; // get the gradient scale factor, depending on whether the particle is attractive or repulsive ParticleInfo typeInfo = ParticleStaticObjects.AtomPropertiesDefinition.Lookup[particle.TypeID]; double attractiveOrRepulsiveFactor = typeInfo.AttractiveOrRepulsive; newForce.X *= attractiveOrRepulsiveFactor; newForce.Y *= attractiveOrRepulsiveFactor; forces[i] = newForce; } ensemble.AddForces(forces); // set the forces in the Particle Ensemble Object ensemble.AddPotentialEnergy(PotentialEnergy); // add in the potential energy }