inline void
calc_non_bonded_pair_force(Particle *p1, Particle *p2,
double d[3], double dist, double dist2,
double force[3]){
IA_parameters *ia_params = get_ia_param(p1->p.type,p2->p.type);
calc_non_bonded_pair_force(p1, p2, ia_params, d, dist, dist2, force);
}
/** 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 */
}
/** Calculate non bonded forces 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_force(Particle *p1, Particle *p2,
double d[3], double dist, double dist2)
{
IA_parameters *ia_params = get_ia_param(p1->p.type,p2->p.type);
double force[3] = { 0., 0., 0. };
double torque1[3] = { 0., 0., 0. };
double torque2[3] = { 0., 0., 0. };
int j;
/***********************************************/
/* bond creation and breaking */
/***********************************************/
#ifdef COLLISION_DETECTION
if (collision_params.mode > 0)
detect_collision(p1,p2);
#endif
/*affinity potential*/
#ifdef AFFINITY
add_affinity_pair_force(p1,p2,ia_params,d,dist,force);
#endif
FORCE_TRACE(fprintf(stderr, "%d: interaction %d<->%d dist %f\n", this_node, p1->p.identity, p2->p.identity, dist));
/***********************************************/
/* thermostat */
/***********************************************/
#ifdef DPD
/* DPD thermostat forces */
if ( thermo_switch & THERMO_DPD ) add_dpd_thermo_pair_force(p1,p2,d,dist,dist2);
#endif
/** The inter dpd force should not be part of the virial
#ifdef INTER_DPD
add_inter_dpd_pair_force(p1,p2,ia_params,d,dist,dist2);
#endif
/***********************************************/
/* non bonded pair potentials */
/***********************************************/
calc_non_bonded_pair_force(p1,p2,ia_params,d,dist,dist2,force,torque1,torque2);
/***********************************************/
/* short range electrostatics */
/***********************************************/
#ifdef ELECTROSTATICS
if (coulomb.method == COULOMB_DH)
add_dh_coulomb_pair_force(p1,p2,d,dist,force);
if (coulomb.method == COULOMB_RF)
add_rf_coulomb_pair_force(p1,p2,d,dist,force);
#endif
/*********************************************************************/
/* everything before this contributes to the virial pressure in NpT, */
/* but nothing afterwards */
/*********************************************************************/
#ifdef NPT
for (j = 0; j < 3; j++)
if(integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[j] += force[j] * d[j];
#endif
/***********************************************/
/* semi-bonded multi-body potentials */
/***********************************************/
/* Directional LJ */
#ifdef LJ_ANGLE
/* This is a multi-body forces that changes the forces of 6 particles */
add_ljangle_force(p1, p2, ia_params, d, dist);
#endif
/***********************************************/
/* long range electrostatics */
/***********************************************/
#ifdef ELECTROSTATICS
/* real space coulomb */
double q1q2 = p1->p.q*p2->p.q;
switch (coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M: {
if (q1q2) {
p3m_add_pair_force(q1q2,d,dist2,dist,force);
// forces from the virtual charges
// they go directly onto the particles, since they are not pairwise forces
if (elc_params.dielectric_contrast_on)
ELC_P3M_dielectric_layers_force_contribution(p1, p2, p1->f.f, p2->f.f);
}
break;
}
case COULOMB_P3M_GPU:
case COULOMB_P3M: {
#ifdef NPT
if (q1q2) {
double eng = p3m_add_pair_force(q1q2,d,dist2,dist,force);
if(integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[0] += eng;
}
#else
if (q1q2) p3m_add_pair_force(q1q2,d,dist2,dist,force);
#endif
break;
}
#endif
case COULOMB_MMM1D:
if (q1q2) add_mmm1d_coulomb_pair_force(q1q2,d,dist2,dist,force);
break;
case COULOMB_MMM2D:
if (q1q2) add_mmm2d_coulomb_pair_force(q1q2,d,dist2,dist,force);
break;
#ifdef EWALD_GPU
case COULOMB_EWALD_GPU:
if (q1q2) add_ewald_gpu_coulomb_pair_force(p1,p2,d,dist,force);
break;
#endif
default:
break;
}
#endif /*ifdef ELECTROSTATICS */
/***********************************************/
/* long range magnetostatics */
/***********************************************/
#ifdef DIPOLES
/* real space magnetic dipole-dipole */
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
//fall trough
case DIPOLAR_P3M: {
#ifdef NPT
double eng = dp3m_add_pair_force(p1,p2,d,dist2,dist,force);
if(integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[0] += eng;
#else
dp3m_add_pair_force(p1,p2,d,dist2,dist,force);
#endif
break;
}
#endif /*ifdef DP3M */
default:
break;
}
#endif /* ifdef DIPOLES */
/***********************************************/
/* add total nonbonded forces to particle */
/***********************************************/
for (j = 0; j < 3; j++) {
p1->f.f[j] += force[j];
p2->f.f[j] -= force[j];
#ifdef ROTATION
p1->f.torque[j] += torque1[j];
p2->f.torque[j] += torque2[j];
#endif
}
}
