/** convert the torques to the body-fixed frames before the integration loop */
void convert_initial_torques()
{
Particle *p;
Cell *cell;
int c,i, np;
double tx, ty, tz;
INTEG_TRACE(fprintf(stderr,"%d: convert_initial_torques:\n",this_node));
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++) {
#ifdef ROTATION_PER_PARTICLE
if (!p[i].p.rotation)
continue;
#endif
double A[9];
define_rotation_matrix(&p[i], A);
tx = A[0 + 3*0]*p[i].f.torque[0] + A[0 + 3*1]*p[i].f.torque[1] + A[0 + 3*2]*p[i].f.torque[2];
ty = A[1 + 3*0]*p[i].f.torque[0] + A[1 + 3*1]*p[i].f.torque[1] + A[1 + 3*2]*p[i].f.torque[2];
tz = A[2 + 3*0]*p[i].f.torque[0] + A[2 + 3*1]*p[i].f.torque[1] + A[2 + 3*2]*p[i].f.torque[2];
if ( thermo_switch & THERMO_LANGEVIN ) {
friction_thermo_langevin_rotation(&p[i]);
p[i].f.torque[0]+= tx;
p[i].f.torque[1]+= ty;
p[i].f.torque[2]+= tz;
} else {
p[i].f.torque[0] = tx;
p[i].f.torque[1] = ty;
p[i].f.torque[2] = tz;
}
#ifdef ROTATION_PER_PARTICLE
if (!(p[i].p.rotation & 2))
p[i].f.torque[0]=0;
if (!(p[i].p.rotation & 4))
p[i].f.torque[1]=0;
if (!(p[i].p.rotation & 8))
p[i].f.torque[2]=0;
#endif
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT: SCAL f = (%.3e,%.3e,%.3e) v_old = (%.3e,%.3e,%.3e)\n",this_node,p[i].f.f[0],p[i].f.f[1],p[i].f.f[2],p[i].m.v[0],p[i].m.v[1],p[i].m.v[2]));
}
}
}
/** convert the torques to the body-fixed frames and propagate angular velocities */
void convert_torques_propagate_omega()
{
Particle *p;
Cell *cell;
int c,i, np, times;
double dt2, tx, ty, tz;
dt2 = time_step*0.5;
INTEG_TRACE(fprintf(stderr,"%d: convert_torques_propagate_omega:\n",this_node));
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++) {
double A[9];
define_rotation_matrix(&p[i], A);
tx = A[0 + 3*0]*p[i].f.torque[0] + A[0 + 3*1]*p[i].f.torque[1] + A[0 + 3*2]*p[i].f.torque[2];
ty = A[1 + 3*0]*p[i].f.torque[0] + A[1 + 3*1]*p[i].f.torque[1] + A[1 + 3*2]*p[i].f.torque[2];
tz = A[2 + 3*0]*p[i].f.torque[0] + A[2 + 3*1]*p[i].f.torque[1] + A[2 + 3*2]*p[i].f.torque[2];
if ( thermo_switch & THERMO_LANGEVIN ) {
#ifdef THERMOSTAT_IGNORE_NON_VIRTUAL
if (!ifParticleIsVirtual(&p[i]))
#endif
{
friction_thermo_langevin_rotation(&p[i]);
p[i].f.torque[0]+= tx;
p[i].f.torque[1]+= ty;
p[i].f.torque[2]+= tz;
}
} else {
p[i].f.torque[0] = tx;
p[i].f.torque[1] = ty;
p[i].f.torque[2] = tz;
}
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT: SCAL f = (%.3e,%.3e,%.3e) v_old = (%.3e,%.3e,%.3e)\n",this_node,p[i].f.f[0],p[i].f.f[1],p[i].f.f[2],p[i].m.v[0],p[i].m.v[1],p[i].m.v[2]));
#ifdef ROTATIONAL_INERTIA
p[i].m.omega[0]+= dt2*p[i].f.torque[0]/p[i].p.rinertia[0]/I[0];
p[i].m.omega[1]+= dt2*p[i].f.torque[1]/p[i].p.rinertia[1]/I[1];
p[i].m.omega[2]+= dt2*p[i].f.torque[2]/p[i].p.rinertia[2]/I[2];
#else
p[i].m.omega[0]+= dt2*p[i].f.torque[0]/I[0];
p[i].m.omega[1]+= dt2*p[i].f.torque[1]/I[1];
p[i].m.omega[2]+= dt2*p[i].f.torque[2]/I[2];
#endif
/* if the tensor of inertia is isotrpic, the following refinement is not needed.
Otherwise repeat this loop 2-3 times depending on the required accuracy */
for(times=0;times<=5;times++) {
double Wd[3];
#ifdef ROTATIONAL_INERTIA
Wd[0] = (p[i].m.omega[1]*p[i].m.omega[2]*(I[1]-I[2]))/I[0]/p[i].p.rinertia[0];
Wd[1] = (p[i].m.omega[2]*p[i].m.omega[0]*(I[2]-I[0]))/I[1]/p[i].p.rinertia[1];
Wd[2] = (p[i].m.omega[0]*p[i].m.omega[1]*(I[0]-I[1]))/I[2]/p[i].p.rinertia[2];
#else
Wd[0] = (p[i].m.omega[1]*p[i].m.omega[2]*(I[1]-I[2]))/I[0];
Wd[1] = (p[i].m.omega[2]*p[i].m.omega[0]*(I[2]-I[0]))/I[1];
Wd[2] = (p[i].m.omega[0]*p[i].m.omega[1]*(I[0]-I[1]))/I[2];
#endif
p[i].m.omega[0]+= dt2*Wd[0];
p[i].m.omega[1]+= dt2*Wd[1];
p[i].m.omega[2]+= dt2*Wd[2];
}
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT: PV_2 v_new = (%.3e,%.3e,%.3e)\n",this_node,p[i].m.v[0],p[i].m.v[1],p[i].m.v[2]));
}
}
}
/** convert the torques to the body-fixed frames and propagate angular velocities */
void convert_torques_propagate_omega()
{
Particle *p;
Cell *cell;
int np;
double tx, ty, tz;
INTEG_TRACE(fprintf(stderr,"%d: convert_torques_propagate_omega:\n",this_node));
#if defined(LB_GPU) && defined(ENGINE)
if (lattice_switch & LATTICE_LB_GPU) {
copy_v_cs_from_GPU();
}
#endif
for (int c = 0; c < local_cells.n; c++)
{
cell = local_cells.cell[c];
p = cell->part;
np = cell->n;
for(int i = 0; i < np; i++)
{
#ifdef ROTATION_PER_PARTICLE
if (!p[i].p.rotation)
continue;
#endif
double A[9];
define_rotation_matrix(&p[i], A);
tx = A[0 + 3*0]*p[i].f.torque[0] + A[0 + 3*1]*p[i].f.torque[1] + A[0 + 3*2]*p[i].f.torque[2];
ty = A[1 + 3*0]*p[i].f.torque[0] + A[1 + 3*1]*p[i].f.torque[1] + A[1 + 3*2]*p[i].f.torque[2];
tz = A[2 + 3*0]*p[i].f.torque[0] + A[2 + 3*1]*p[i].f.torque[1] + A[2 + 3*2]*p[i].f.torque[2];
if ( thermo_switch & THERMO_LANGEVIN )
{
#if defined (VIRTUAL_SITES) && defined(THERMOSTAT_IGNORE_NON_VIRTUAL)
if (!ifParticleIsVirtual(&p[i]))
#endif
{
friction_thermo_langevin_rotation(&p[i]);
p[i].f.torque[0]+= tx;
p[i].f.torque[1]+= ty;
p[i].f.torque[2]+= tz;
}
}
else
{
p[i].f.torque[0] = tx;
p[i].f.torque[1] = ty;
p[i].f.torque[2] = tz;
}
#ifdef ROTATION_PER_PARTICLE
if (!(p[i].p.rotation & 2))
p[i].f.torque[0]=0;
if (!(p[i].p.rotation & 4))
p[i].f.torque[1]=0;
if (!(p[i].p.rotation & 8))
p[i].f.torque[2]=0;
#endif
#if defined(ENGINE) && (defined(LB) || defined(LB_GPU))
double omega_swim[3] = {0, 0, 0};
double omega_swim_body[3] = {0, 0, 0};
if ( p[i].swim.swimming && lattice_switch != 0 )
{
double dip[3];
double diff[3];
double cross[3];
double l_diff, l_cross;
dip[0] = p[i].swim.dipole_length * p[i].r.quatu[0];
dip[1] = p[i].swim.dipole_length * p[i].r.quatu[1];
dip[2] = p[i].swim.dipole_length * p[i].r.quatu[2];
diff[0] = ( p[i].swim.v_center[0] - p[i].swim.v_source[0] );
diff[1] = ( p[i].swim.v_center[1] - p[i].swim.v_source[1] );
diff[2] = ( p[i].swim.v_center[2] - p[i].swim.v_source[2] );
cross[0] = diff[1]*dip[2] - diff[2]*dip[1];
cross[1] = diff[0]*dip[2] - diff[2]*dip[0];
cross[2] = diff[0]*dip[1] - diff[1]*dip[0];
l_diff = sqrt(diff[0]*diff[0] + diff[1]*diff[1] + diff[2]*diff[2]);
l_cross = sqrt(cross[0]*cross[0] + cross[1]*cross[1] + cross[2]*cross[2]);
if ( l_cross > 0 && p[i].swim.dipole_length > 0 )
{
omega_swim[0] = l_diff * cross[0] / ( l_cross * p[i].swim.dipole_length );
omega_swim[1] = l_diff * cross[1] / ( l_cross * p[i].swim.dipole_length );
omega_swim[2] = l_diff * cross[2] / ( l_cross * p[i].swim.dipole_length );
omega_swim_body[0] = A[0 + 3*0]*omega_swim[0] + A[0 + 3*1]*omega_swim[1] + A[0 + 3*2]*omega_swim[2];
omega_swim_body[1] = A[1 + 3*0]*omega_swim[0] + A[1 + 3*1]*omega_swim[1] + A[1 + 3*2]*omega_swim[2];
omega_swim_body[2] = A[2 + 3*0]*omega_swim[0] + A[2 + 3*1]*omega_swim[1] + A[2 + 3*2]*omega_swim[2];
p[i].f.torque[0] += p[i].swim.rotational_friction * ( omega_swim_body[0] - p[i].m.omega[0] );
p[i].f.torque[1] += p[i].swim.rotational_friction * ( omega_swim_body[1] - p[i].m.omega[1] );
p[i].f.torque[2] += p[i].swim.rotational_friction * ( omega_swim_body[2] - p[i].m.omega[2] );
}
}
#endif
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT: SCAL f = (%.3e,%.3e,%.3e) v_old = (%.3e,%.3e,%.3e)\n",this_node,p[i].f.f[0],p[i].f.f[1],p[i].f.f[2],p[i].m.v[0],p[i].m.v[1],p[i].m.v[2]));
#ifdef ROTATIONAL_INERTIA
p[i].m.omega[0]+= time_step_half*p[i].f.torque[0]/p[i].p.rinertia[0]/I[0];
p[i].m.omega[1]+= time_step_half*p[i].f.torque[1]/p[i].p.rinertia[1]/I[1];
p[i].m.omega[2]+= time_step_half*p[i].f.torque[2]/p[i].p.rinertia[2]/I[2];
#else
p[i].m.omega[0]+= time_step_half*p[i].f.torque[0]/I[0];
p[i].m.omega[1]+= time_step_half*p[i].f.torque[1]/I[1];
p[i].m.omega[2]+= time_step_half*p[i].f.torque[2]/I[2];
#endif
/* if the tensor of inertia is isotropic, the following refinement is not needed.
Otherwise repeat this loop 2-3 times depending on the required accuracy */
for(int times=0; times <= 5; times++)
{
double Wd[3];
#ifdef ROTATIONAL_INERTIA
Wd[0] = (p[i].m.omega[1]*p[i].m.omega[2]*(I[1]-I[2]))/I[0]/p[i].p.rinertia[0];
Wd[1] = (p[i].m.omega[2]*p[i].m.omega[0]*(I[2]-I[0]))/I[1]/p[i].p.rinertia[1];
Wd[2] = (p[i].m.omega[0]*p[i].m.omega[1]*(I[0]-I[1]))/I[2]/p[i].p.rinertia[2];
#else
Wd[0] = (p[i].m.omega[1]*p[i].m.omega[2]*(I[1]-I[2]))/I[0];
Wd[1] = (p[i].m.omega[2]*p[i].m.omega[0]*(I[2]-I[0]))/I[1];
Wd[2] = (p[i].m.omega[0]*p[i].m.omega[1]*(I[0]-I[1]))/I[2];
#endif
p[i].m.omega[0]+= time_step_half*Wd[0];
p[i].m.omega[1]+= time_step_half*Wd[1];
p[i].m.omega[2]+= time_step_half*Wd[2];
}
ONEPART_TRACE(if(p[i].p.identity==check_id) fprintf(stderr,"%d: OPT: PV_2 v_new = (%.3e,%.3e,%.3e)\n",this_node,p[i].m.v[0],p[i].m.v[1],p[i].m.v[2]));
}
}
}
