/** initialize the forces for a real particle */
inline void init_local_particle_force(Particle *part) {
if ( thermo_switch & THERMO_LANGEVIN )
friction_thermo_langevin(part);
else {
part->f.f[0] = 0;
part->f.f[1] = 0;
part->f.f[2] = 0;
}
#ifdef EXTERNAL_FORCES
if(part->p.ext_flag & PARTICLE_EXT_FORCE) {
part->f.f[0] += part->p.ext_force[0];
part->f.f[1] += part->p.ext_force[1];
part->f.f[2] += part->p.ext_force[2];
}
#endif
#ifdef ROTATION
{
double scale;
/* set torque to zero */
part->f.torque[0] = 0;
part->f.torque[1] = 0;
part->f.torque[2] = 0;
#ifdef EXTERNAL_FORCES
if(part->p.ext_flag & PARTICLE_EXT_TORQUE)
{
part->f.torque[0] += part->p.ext_torque[0];
part->f.torque[1] += part->p.ext_torque[1];
part->f.torque[2] += part->p.ext_torque[2];
}
#endif
#ifdef ENGINE
// apply a swimming force in the direction of
// the particle's orientation axis
if ( part->swim.swimming )
{
part->f.f[0] += part->swim.f_swim * part->r.quatu[0];
part->f.f[1] += part->swim.f_swim * part->r.quatu[1];
part->f.f[2] += part->swim.f_swim * part->r.quatu[2];
}
#endif
/* and rescale quaternion, so it is exactly of unit length */
scale = sqrt( SQR(part->r.quat[0]) + SQR(part->r.quat[1]) +
SQR(part->r.quat[2]) + SQR(part->r.quat[3]));
part->r.quat[0]/= scale;
part->r.quat[1]/= scale;
part->r.quat[2]/= scale;
part->r.quat[3]/= scale;
}
#endif
}
/** initialize the forces for a real particle */
MDINLINE void init_local_particle_force(Particle *part)
{
#ifdef ADRESS
double new_weight;
if (ifParticleIsVirtual(part)) {
new_weight = adress_wf_vector(part->r.p);
#ifdef ADRESS_INIT
double old_weight = part->p.adress_weight;
if(new_weight>0 && old_weight==0){
double rand_cm_pos[3], rand_cm_vel[3], rand_weight, new_pos, old_pos;
int it, dim, this_mol_id=part->p.mol_id, rand_mol_id, rand_type;
int n_ats_this_mol=topology[this_mol_id].part.n, n_ats_rand_mol;
//look for a random explicit particle
rand_type=-1;
rand_weight=-1;
rand_mol_id=-1;
n_ats_rand_mol=-1;
while(rand_type != part->p.type || rand_weight != 1 || n_ats_rand_mol != n_ats_this_mol){
rand_mol_id = i_random(n_molecules);
rand_type = local_particles[(topology[rand_mol_id].part.e[0])]->p.type;
rand_weight = local_particles[(topology[rand_mol_id].part.e[0])]->p.adress_weight;
n_ats_rand_mol = topology[rand_mol_id].part.n;
if(!ifParticleIsVirtual(local_particles[(topology[rand_mol_id].part.e[0])]))
fprintf(stderr,"No virtual site found on molecule %d, with %d total molecules.\n",rand_mol_id, n_molecules);
}
//store CM position and velocity
for(dim=0;dim<3;dim++){
rand_cm_pos[dim]=local_particles[(topology[rand_mol_id].part.e[0])]->r.p[dim];
rand_cm_vel[dim]=local_particles[(topology[rand_mol_id].part.e[0])]->m.v[dim];
}
//assign new positions and velocities to the atoms
for(it=0;it<n_ats_this_mol;it++){
if (!ifParticleIsVirtual(local_particles[topology[rand_mol_id].part.e[it]])) {
for(dim=0;dim<3;dim++){
old_pos = local_particles[topology[this_mol_id].part.e[it]]->r.p[dim];
new_pos = local_particles[topology[rand_mol_id].part.e[it]]->r.p[dim]-rand_cm_pos[dim]+part->r.p[dim];
//MAKE SURE THEY ARE IN THE SAME BOX
while(new_pos-old_pos>box_l[dim]*0.5)
new_pos=new_pos-box_l[dim];
while(new_pos-old_pos<-box_l[dim]*0.5)
new_pos=new_pos+box_l[dim];
local_particles[(topology[this_mol_id].part.e[it])]->r.p[dim] = new_pos;
local_particles[(topology[this_mol_id].part.e[it])]->m.v[dim] = local_particles[(topology[rand_mol_id].part.e[it])]->m.v[dim]-rand_cm_vel[dim]+part->m.v[dim];
}
}
}
}
#endif
part->p.adress_weight=new_weight;
}
#endif
if ( thermo_switch & THERMO_LANGEVIN )
friction_thermo_langevin(part);
else {
part->f.f[0] = 0;
part->f.f[1] = 0;
part->f.f[2] = 0;
}
#ifdef EXTERNAL_FORCES
if(part->l.ext_flag & PARTICLE_EXT_FORCE) {
part->f.f[0] += part->l.ext_force[0];
part->f.f[1] += part->l.ext_force[1];
part->f.f[2] += part->l.ext_force[2];
}
#endif
#ifdef ROTATION
{
double scale;
/* set torque to zero */
part->f.torque[0] = 0;
part->f.torque[1] = 0;
part->f.torque[2] = 0;
/* and rescale quaternion, so it is exactly of unit length */
scale = sqrt( SQR(part->r.quat[0]) + SQR(part->r.quat[1]) +
SQR(part->r.quat[2]) + SQR(part->r.quat[3]));
part->r.quat[0]/= scale;
part->r.quat[1]/= scale;
part->r.quat[2]/= scale;
part->r.quat[3]/= scale;
}
#endif
#ifdef ADRESS
/* #ifdef THERMODYNAMIC_FORCE */
if(ifParticleIsVirtual(part))
if(part->p.adress_weight > 0 && part->p.adress_weight < 1)
add_thermodynamic_force(part);
/* #endif */
#endif
}
