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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10159 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-28 19:00:06 +00:00
parent b8ad8ac7e2
commit fcc992d386
1 changed files with 5 additions and 5 deletions
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10
src/MOLECULE/dihedral_charmm.cpp
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@ -38,7 +38,10 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp)
{
weightflag = 0;
}
/* ---------------------------------------------------------------------- */
@ -340,6 +343,7 @@ void DihedralCharmm::coeff(int narg, char **arg)
error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients");
if (weight_one < 0.0 || weight_one > 1.0)
error->all(FLERR,"Incorrect weight arg for dihedral coefficients");
if (weight_one > 0.0) weightflag=1;
int count = 0;
for (int i = ilo; i <= ihi; i++) {
@ -365,10 +369,6 @@ void DihedralCharmm::init_style()
// insure use of CHARMM pair_style if any weight factors are non-zero
// set local ptrs to LJ 14 arrays setup by Pair
weightflag = 0;
for (int i = 1; i <= atom->ndihedraltypes; i++)
if (weight[i] > 0.0) weightflag = 1;
if (weightflag) {
int itmp;
if (force->pair == NULL)