From e125d464d1977df0cc76a28043cc324e74827fb0 Mon Sep 17 00:00:00 2001 From: Joel Clemmer Date: Mon, 5 Oct 2020 16:09:50 -0600 Subject: [PATCH] Replacing molecular enumeration --- src/npair_full_bytype.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/npair_full_bytype.cpp b/src/npair_full_bytype.cpp index d244c263ed..6f13d77672 100644 --- a/src/npair_full_bytype.cpp +++ b/src/npair_full_bytype.cpp @@ -57,7 +57,7 @@ void NPairFullBytype::build(NeighList *list) int *molindex = atom->molindex; int *molatom = atom->molatom; Molecule **onemols = atom->avec->onemols; - if (molecular == 2) moltemplate = 1; + if (molecular == Atom::TEMPLATE) moltemplate = 1; else moltemplate = 0; int *ilist = list->ilist; @@ -113,7 +113,7 @@ void NPairFullBytype::build(NeighList *list) rsq = delx*delx + dely*dely + delz*delz; if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { + if (molecular != Atom::ATOMIC) { if (!moltemplate) which = find_special(special[i],nspecial[i],tag[j]); else if (imol >= 0)