inline void
calc_non_bonded_pair_force(Particle *p1, Particle *p2, IA_parameters *ia_params,
double d[3], double dist, double dist2,
double force[3],
double torque1[3] = NULL, double torque2[3] = NULL) {
#ifdef MOL_CUT
// You may want to put a correction factor and correction term for smoothing function else then theta
if (checkIfParticlesInteractViaMolCut(p1,p2,ia_params)==1)
#endif
{
calc_non_bonded_pair_force_parts(p1, p2, ia_params, d, dist, dist2,
force, torque1, torque2);
}
}
/** Calculate non bonded energies between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param ia_params the interaction parameters between the two particles
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2.
@return the short ranged interaction energy between the two particles
*/
inline double calc_non_bonded_pair_energy(Particle *p1, Particle *p2,
IA_parameters *ia_params,
double d[3], double dist, double dist2)
{
double ret = 0;
#ifdef NO_INTRA_NB
if (p1->p.mol_id==p2->p.mol_id) return 0;
#endif
#ifdef MOL_CUT
//You may want to put a correction factor for smoothing function else then theta
if (checkIfParticlesInteractViaMolCut(p1,p2,ia_params)==0) return 0;
#endif
#ifdef LENNARD_JONES
/* lennard jones */
ret += lj_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef LENNARD_JONES_GENERIC
/* Generic lennard jones */
ret += ljgen_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef LJ_ANGLE
/* Directional LJ */
ret += ljangle_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef SMOOTH_STEP
/* smooth step */
ret += SmSt_pair_energy(p1,p2,ia_params,d,dist,dist2);
#endif
#ifdef HERTZIAN
/* Hertzian potential */
ret += hertzian_pair_energy(p1,p2,ia_params,d,dist,dist2);
#endif
#ifdef GAUSSIAN
/* Gaussian potential */
ret += gaussian_pair_energy(p1,p2,ia_params,d,dist,dist2);
#endif
#ifdef BMHTF_NACL
/* BMHTF NaCl */
ret += BMHTF_pair_energy(p1,p2,ia_params,d,dist,dist2);
#endif
#ifdef MORSE
/* morse */
ret +=morse_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef BUCKINGHAM
/* lennard jones */
ret += buck_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef SOFT_SPHERE
/* soft-sphere */
ret += soft_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef HAT
/* hat */
ret += hat_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef LJCOS2
/* lennard jones */
ret += ljcos2_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef TABULATED
/* tabulated */
ret += tabulated_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef LJCOS
/* lennard jones cosine */
ret += ljcos_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef GAY_BERNE
/* Gay-Berne */
ret += gb_pair_energy(p1,p2,ia_params,d,dist);
#endif
#ifdef INTER_RF
ret += interrf_pair_energy(p1,p2,ia_params,dist);
#endif
return ret;
}
