diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp index 54b5ed16d4..add32e7215 100644 --- a/src/USER-MISC/fix_orient_eco.cpp +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -350,15 +350,15 @@ void FixOrientECO::post_force(int /* vflag */) { if (u_0 != 0.0) { // communicate to acquire nbr data for ghost atoms comm->forward_comm_fix(this); - + // loop over all atoms for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; jlist = firstneigh[i]; jnum = numneigh[i]; - + const bool no_boundary_atom = (nbr[i].duchi == 0.0); - + // skip atoms not in group if (!(mask[i] & groupbit)) continue; @@ -378,16 +378,16 @@ void FixOrientECO::post_force(int /* vflag */) { for (jj = 0; jj < jnum; ++jj) { j = jlist[jj]; j &= NEIGHMASK; - + // do not compute force on atom i if it is far from boundary if ((nbr[j].duchi == 0.0) && no_boundary_atom) continue; - + // vector difference dx = x[i][0] - x[j][0]; dy = x[i][1] - x[j][1]; dz = x[i][2] - x[j][2]; squared_distance = dx * dx + dy * dy + dz * dz; - + if (squared_distance < squared_cutoff) { // compute force on atom i // need weight and its gradient @@ -397,7 +397,7 @@ void FixOrientECO::post_force(int /* vflag */) { weight_gradient[0] = weight_gradient_prefactor * dx; weight_gradient[1] = weight_gradient_prefactor * dy; weight_gradient[2] = weight_gradient_prefactor * dz; - + // (1) compute scalar product and sine and cosine of it // (2) compute product of sine and cosine with gradient of weight function // (3) compute gradient_ii_cos and gradient_ii_sin by summing up result of (2)