void update_mol_vel_pos() { //replace this by a better implementation later! // ORDER MATTERS! Update_mol_vel may rely on correct positions of virtual particcles update_mol_pos(); update_mol_vel(); }
// Distribute forces that have accumulated on virtual particles to the // associated real particles void distribute_mol_force() { // Iterate over all the particles in the local cells Particle *p; int i, np, c; Cell *cell; for (c = 0; c < local_cells.n; c++) { cell = local_cells.cell[c]; p = cell->part; np = cell->n; for(i = 0; i < np; i++) { // We only care about virtual particles if (ifParticleIsVirtual(&p[i])) { update_mol_pos(p[i]); // First obtain the real particle responsible for this virtual particle: Particle *p_real = vs_relative_get_real_particle(&p[i]); // Get distance vector pointing from real to virtual particle, respecting periodic boundary i // conditions double d[3]; get_mi_vector(d,p[i].r.p,p_real->r.p); // The rules for transfering forces are: // F_realParticle +=F_virtualParticle // T_realParticle +=f_realParticle \times (r_virtualParticle-r_realParticle) // Calculate torque to be added on real particle double tmp[3]; vector_product(d,p[i].f.f,tmp); // Add forces and torques int j; // printf("Particle %d gets torque from %f %f %f of particle %d\n",p_real->p.identity, p[i].f.f[0], p[i].f.f[1],p[i].f.f[2], p[i].p.identity); for (j=0;j<3;j++) { p_real->f.torque[j]+=tmp[j]; // printf("%f ",tmp[j]); p_real->f.f[j]+=p[i].f.f[j]; // Clear forces on virtual particle p[i].f.f[j]=0; } } } } }