diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 14e66f2d79..5da5674bfe 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -249,7 +249,7 @@ void ComputeOrientOrderAtom::compute_peratom() // if not nnn neighbors, order parameter = 0; - if (ncount < nnn) { + if ((ncount == 0) || (ncount < nnn)) { for (int iw = 0; iw < nqlist; iw++) qn[iw] = 0.0; continue; @@ -259,15 +259,10 @@ void ComputeOrientOrderAtom::compute_peratom() if (nnn > 0) { select3(nnn,ncount,distsq,nearest,rlist); - calc_boop(rlist, nnn, qn, qlist, nqlist); - } else { // nnn == 0 - if (ncount > 0) - calc_boop(rlist, ncount, qn, qlist, nqlist); - else { // ncount == 0 - for (int iw = 0; iw < nqlist; iw++) - qn[iw] = 0.0; - } + ncount = nnn; } + + calc_boop(rlist, ncount, qn, qlist, nqlist); } } }