Commit 08416eaf authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1886 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 1e31ea32

src/MOLECULE/fix_bond_swap.cpp

+3 −0
Original line number Diff line number Diff line
@@ -122,6 +122,9 @@ void FixBondSwap::init() 
  if (force->pair == NULL || force->bond == NULL)

    error->all("Fix bond/swap requires pair and bond styles");



  if (force->angle == NULL && atom->nangles > 0 && comm->me == 0)

    error->warning("Fix bond/swap will ignore defined angles");



  if (force->dihedral || force->improper)

    error->all("Fix bond/swap cannot use dihedral or improper styles");

src/neighbor.cpp

+4 −4
Original line number Diff line number Diff line
@@ -994,10 +994,10 @@ void Neighbor::build() 
    (this->*pair_build[blist[i]])(lists[blist[i]]);



  if (atom->molecular) {

    if (atom->nbonds) (this->*bond_build)();

    if (atom->nangles) (this->*angle_build)();

    if (atom->ndihedrals) (this->*dihedral_build)();

    if (atom->nimpropers) (this->*improper_build)();

    if (force->bond) (this->*bond_build)();

    if (force->angle) (this->*angle_build)();

    if (force->dihedral) (this->*dihedral_build)();

    if (force->improper) (this->*improper_build)();

  }

}

CRA Git | Maintained and supported by SUSTech CRA and CCSE