jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

correctly account for individually added bonds, angles, and dihedrals

This commit is contained in:
Axel Kohlmeyer 2018-01-06 11:03:48 -05:00
parent 6c058fb56c
commit 6070182f06
1 changed files with 3 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/create_bonds.cpp
View File

@ -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;