/** Calculate non bonded energies between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2. */
inline void add_non_bonded_pair_virials(Particle *p1, Particle *p2, double d[3],
double dist, double dist2)
{
int p1molid, p2molid, k, l;
double force[3] = {0, 0, 0};
calc_non_bonded_pair_force(p1, p2,d, dist, dist2, force);
*obsstat_nonbonded(&virials, p1->p.type, p2->p.type) += d[0]*force[0] + d[1]*force[1] + d[2]*force[2];
/* stress tensor part */
for(k=0; k<3; k++)
for(l=0; l<3; l++)
obsstat_nonbonded(&p_tensor, p1->p.type, p2->p.type)[k*3 + l] += force[k]*d[l];
p1molid = p1->p.mol_id;
p2molid = p2->p.mol_id;
if ( p1molid == p2molid ) {
*obsstat_nonbonded_intra(&virials_non_bonded, p1->p.type, p2->p.type) += d[0]*force[0] + d[1]*force[1] + d[2]*force[2];
for(k=0; k<3; k++)
for(l=0; l<3; l++)
obsstat_nonbonded_intra(&p_tensor_non_bonded, p1->p.type, p2->p.type)[k*3 + l] += force[k]*d[l];
}
if ( p1molid != p2molid ) {
*obsstat_nonbonded_inter(&virials_non_bonded, p1->p.type, p2->p.type) += d[0]*force[0] + d[1]*force[1] + d[2]*force[2];
for(k=0; k<3; k++)
for(l=0; l<3; l++)
obsstat_nonbonded_inter(&p_tensor_non_bonded, p1->p.type, p2->p.type)[k*3 + l] += force[k]*d[l];
}
#ifdef ELECTROSTATICS
/* real space coulomb */
if (coulomb.method != COULOMB_NONE) {
switch (coulomb.method) {
#ifdef P3M
case COULOMB_P3M_GPU:
case COULOMB_P3M:
force[0] = 0.0;
force[1] = 0.0;
force[2] = 0.0;
p3m_add_pair_force(p1->p.q*p2->p.q, d, dist2, dist, force);
virials.coulomb[0] += p3m_pair_energy(p1->p.q*p2->p.q,d,dist2,dist);
for (k = 0; k<3; k++)
for (l = 0; l<3; l++)
p_tensor.coulomb[k*3 + l] += force[k]*d[l];
break;
#endif
/* short range potentials, where we use the virial */
/***************************************************/
case COULOMB_DH: {
double force[3] = {0, 0, 0};
add_dh_coulomb_pair_force(p1,p2,d,dist, force);
for(k=0; k<3; k++)
for(l=0; l<3; l++)
p_tensor.coulomb[k*3 + l] += force[k]*d[l];
virials.coulomb[0] += force[0]*d[0] + force[1]*d[1] + force[2]*d[2];
break;
}
case COULOMB_RF: {
double force[3] = {0, 0, 0};
add_rf_coulomb_pair_force(p1,p2,d,dist, force);
for(k=0; k<3; k++)
for(l=0; l<3; l++)
p_tensor.coulomb[k*3 + l] += force[k]*d[l];
virials.coulomb[0] += force[0]*d[0] + force[1]*d[1] + force[2]*d[2];
break;
}
case COULOMB_INTER_RF:
// this is done together with the other short range interactions
break;
default:
fprintf(stderr,"calculating pressure for electrostatics method that doesn't have it implemented\n");
break;
}
}
#endif /*ifdef ELECTROSTATICS */
#ifdef DIPOLES
/* real space magnetic dipole-dipole */
if (coulomb.Dmethod != DIPOLAR_NONE) {
fprintf(stderr,"calculating pressure for magnetostatics which doesn't have it implemented\n");
}
#endif /*ifdef DIPOLES */
}
/** Add non bonded energies and short range coulomb between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2.
*/
inline void add_non_bonded_pair_energy(Particle *p1, Particle *p2, double d[3],
double dist, double dist2)
{
IA_parameters *ia_params = get_ia_param(p1->p.type,p2->p.type);
#if defined(ELECTROSTATICS) || defined(DIPOLES)
double ret = 0;
#endif
*obsstat_nonbonded(&energy, p1->p.type, p2->p.type) +=
calc_non_bonded_pair_energy(p1, p2, ia_params, d, dist, dist2);
#ifdef ELECTROSTATICS
if (coulomb.method != COULOMB_NONE) {
/* real space coulomb */
switch (coulomb.method) {
#ifdef P3M
case COULOMB_P3M_GPU:
case COULOMB_P3M:
ret = p3m_pair_energy(p1->p.q*p2->p.q,d,dist2,dist);
break;
case COULOMB_ELC_P3M:
ret = p3m_pair_energy(p1->p.q*p2->p.q,d,dist2,dist);
if (elc_params.dielectric_contrast_on)
ret += 0.5*ELC_P3M_dielectric_layers_energy_contribution(p1,p2);
break;
#endif
case COULOMB_DH:
ret = dh_coulomb_pair_energy(p1,p2,dist);
break;
case COULOMB_RF:
ret = rf_coulomb_pair_energy(p1,p2,dist);
break;
case COULOMB_INTER_RF:
//this is done above as interaction
ret = 0;
break;
case COULOMB_MMM1D:
ret = mmm1d_coulomb_pair_energy(p1,p2,d,dist2,dist);
break;
case COULOMB_MMM2D:
ret = mmm2d_coulomb_pair_energy(p1->p.q*p2->p.q,d,dist2,dist);
break;
default :
ret = 0.;
}
energy.coulomb[0] += ret;
}
#endif
#ifdef DIPOLES
if (coulomb.Dmethod != DIPOLAR_NONE) {
//ret=0;
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
//fall trough
case DIPOLAR_P3M:
ret = dp3m_pair_energy(p1,p2,d,dist2,dist);
break;
#endif
default:
ret=0;
}
energy.dipolar[0] += ret;
}
#endif
}
