#ifdef USE_CUTOFF if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2 && r2 < CUTOFF_SQUARED) { #else if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2) { #endif float invRSquared = RECIP(r2); float rScaledRadiusJ = r+obcParams2.y; float rScaledRadiusI = r+obcParams1.y; float l_ijJ = RECIP(max(obcParams1.x, fabs(r-obcParams2.y))); float l_ijI = RECIP(max(obcParams2.x, fabs(r-obcParams1.y))); float u_ijJ = RECIP(rScaledRadiusJ); float u_ijI = RECIP(rScaledRadiusI); float l_ij2J = l_ijJ*l_ijJ; float l_ij2I = l_ijI*l_ijI; float u_ij2J = u_ijJ*u_ijJ; float u_ij2I = u_ijI*u_ijI; float t1J = log(u_ijJ/l_ijJ); float t1I = log(u_ijI/l_ijI); float t2J = (l_ij2J-u_ij2J); float t2I = (l_ij2I-u_ij2I); float t3J = t2J*invR; float t3I = t2I*invR; t1J *= invR; t1I *= invR; float term1 = 0.125f*(1.0f+obcParams2.y*obcParams2.y*invRSquared)*t3J + 0.25f*t1J*invRSquared; float term2 = 0.125f*(1.0f+obcParams1.y*obcParams1.y*invRSquared)*t3I + 0.25f*t1I*invRSquared; dEdR += (obcParams1.x < rScaledRadiusJ ? bornForce1*term1 : 0.0f); dEdR += (obcParams2.x < rScaledRadiusJ ? bornForce2*term2 : 0.0f); }