Commit 1e31ea32 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1884 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 03857272

src/MOLECULE/dihedral_charmm.cpp

+2 −2
Original line number Diff line number Diff line
@@ -73,7 +73,7 @@ void DihedralCharmm::compute(int eflag, int vflag) 


  // insure pair->ev_tally() will use 1-4 virial contribution



  if (vflag_global == 2)

  if (weightflag && vflag_global == 2)

    force->pair->vflag_either = force->pair->vflag_global = 1;



  double **x = atom->x;
@@ -374,7 +374,7 @@ 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



  int weightflag = 0;

  weightflag = 0;

  for (int i = 1; i <= atom->ndihedraltypes; i++)

    if (weight[i] > 0.0) weightflag = 1;

src/MOLECULE/dihedral_charmm.h

+1 −1
Original line number Diff line number Diff line
@@ -33,7 +33,7 @@ class DihedralCharmm : public Dihedral { 
  double *k,*weight,*cos_shift,*sin_shift;

  int *multiplicity,*shift;

  double **lj14_1,**lj14_2,**lj14_3,**lj14_4;

  int implicit;

  int implicit,weightflag;



  void allocate();

};

src/MOLECULE/fix_bond_swap.cpp

+1 −1
Original line number Diff line number Diff line
@@ -109,7 +109,7 @@ void FixBondSwap::init() 
  // require an atom style with molecule IDs



  if (atom->molecule == NULL)

    error->all("Must use atom style with molecule IDs with fix efield");

    error->all("Must use atom style with molecule IDs with fix bond/swap");



  int icompute = modify->find_compute(id_temp);

  if (icompute < 0) error->all("Temp ID for fix bond/swap does not exist");

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