--- branches/development/src/nonbonded/Electrostatic.cpp 2011/04/20 20:14:11 1548 +++ branches/development/src/nonbonded/Electrostatic.cpp 2011/04/27 18:38:15 1549 @@ -591,7 +591,7 @@ namespace OpenMD { } - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; dVdr += dudr * rhat; @@ -607,7 +607,7 @@ namespace OpenMD { ri3 = ri2 * riji; vterm = - pref * ct_j * ( ri2 - preRF2_ * idat.rij ); - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; dVdr += -preSw * (ri3 * (uz_j - 3.0 * ct_j * rhat) - preRF2_*uz_j); @@ -645,7 +645,7 @@ namespace OpenMD { // calculate the potential pot_term = scale * c2; vterm = -pref * ct_j * pot_term; - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; // calculate derivatives for forces and torques @@ -692,7 +692,7 @@ namespace OpenMD { qyy_j * (cy2*c3 - c2ri) + qzz_j * (cz2*c3 - c2ri) ); vterm = pref * pot_term; - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; // calculate derivatives for the forces and torques @@ -720,7 +720,7 @@ namespace OpenMD { ri3 = ri2 * riji; vterm = pref * ct_i * ( ri2 - preRF2_ * idat.rij ); - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; dVdr += preSw * (ri3 * (uz_i - 3.0 * ct_i * rhat) - preRF2_ * uz_i); @@ -760,7 +760,7 @@ namespace OpenMD { // calculate the potential pot_term = c2 * scale; vterm = pref * ct_i * pot_term; - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; // calculate derivatives for the forces and torques @@ -783,7 +783,7 @@ namespace OpenMD { vterm = pref * ( ri3 * (ct_ij - 3.0 * ct_i * ct_j) - preRF2_ * ct_ij ); - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; a1 = 5.0 * ct_i * ct_j - ct_ij; @@ -842,7 +842,7 @@ namespace OpenMD { // calculate the potential pot_term = (ct_ij * c2ri - ctidotj * c3); vterm = pref * pot_term; - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; // calculate derivatives for the forces and torques @@ -894,7 +894,7 @@ namespace OpenMD { qzz_i * (cz2 * c3 - c2ri) ); vterm = pref * pot_term; - idat.vpair[2] += vterm; + idat.vpair += vterm; epot += idat.sw * vterm; // calculate the derivatives for the forces and torques