From 6070182f06bb8dee5cf87485dc34707d482fe53a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Jan 2018 11:03:48 -0500 Subject: [PATCH] correctly account for individually added bonds, angles, and dihedrals --- src/create_bonds.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 2f6624f011..ff62e86787 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -342,6 +342,7 @@ void CreateBonds::single_bond() bond_atom[m][num_bond[m]] = batom2; num_bond[m]++; } + ++atom->nbonds; if (force->newton_bond) return; @@ -389,6 +390,7 @@ void CreateBonds::single_angle() angle_atom3[m][num_angle[m]] = aatom3; num_angle[m]++; } + ++atom->nangles; if (force->newton_bond) return; @@ -452,6 +454,7 @@ void CreateBonds::single_dihedral() dihedral_atom4[m][num_dihedral[m]] = datom4; num_dihedral[m]++; } + ++atom->ndihedrals; if (force->newton_bond) return;