int update_mol_pos_cfg(){
int i;
for(i=0; i<n_part; i++) {
if (partCfg[i].p.isVirtual==1)
update_mol_pos_particle(&partCfg[i]);
}
return 1;
}
void update_mol_pos()
{
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++) {
if (ifParticleIsVirtual(&p[i]))
update_mol_pos_particle(&p[i]);
}
//only for real particles
}
}
// 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_particle(&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;
}
}
}
}
}
// Rigid body conribution to scalar pressure and stress tensor
void vs_relative_pressure_and_stress_tensor(double* pressure, double* stress_tensor)
{
// Division by 3 volume is somewhere else. (pressure.cpp after all presure calculations)
// 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]))
continue;
update_mol_pos_particle(&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_real->r.p,p[i].r.p);
// Stress tensor conribution
for (int k =0; k<3;k++)
for (int l =0;l<3;l++)
stress_tensor[k*3+l] +=p[i].f.f[k] *d[l];
// Pressure = 1/3 trace of stress tensor
// but the 1/3 is applied somewhere else.
*pressure +=(p[i].f.f[0] *d[0] +p[i].f.f[1] *d[1] +p[i].f.f[2] *d[2]);
}
}
*pressure/=0.5*time_step*time_step;
for (i=0;i<9;i++)
stress_tensor[i]/=0.5*time_step*time_step;
}
