#ifdef USE_CUTOFF if (atom1 < numAtoms && atom2 < numAtoms && atom1 != atom2 && r2 < cutoffSquared) { #else if (atom1 < numAtoms && atom2 < numAtoms && atom1 != atom2) { #endif float invRSquared = 1.0f/r2; float rScaledRadiusJ = r+obcParams2.y; float rScaledRadiusI = r+obcParams1.y; float l_ijJ = 1.0f/max(obcParams1.x, fabs(r-obcParams2.y)); float l_ijI = 1.0f/max(obcParams2.x, fabs(r-obcParams1.y)); float u_ijJ = 1.0f/rScaledRadiusJ; float u_ijI = 1.0f/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; if (obcParams1.x < rScaledRadiusJ) { float term = 0.125f*(1.0f+obcParams2.y*obcParams2.y*invRSquared)*t3J + 0.25f*t1J*invRSquared; dEdR += bornForce1*term; } if (obcParams2.x < rScaledRadiusJ) { float term = 0.125f*(1.0f+obcParams1.y*obcParams1.y*invRSquared)*t3I + 0.25f*t1I*invRSquared; dEdR += bornForce2*term; } }