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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@500 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-04-20 14:36:19 +00:00
parent 097c570be5
commit 1b56b5c0e6
1 changed files with 12 additions and 7 deletions
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19
src/MOLECULE/dihedral_charmm.cpp
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@ -308,7 +308,6 @@ void DihedralCharmm::compute(int eflag, int vflag)
virial[5] += rfactor * dely*delz*fforce;
}
}
}
}
@ -384,14 +383,20 @@ void DihedralCharmm::coeff(int which, int narg, char **arg)
void DihedralCharmm::init_style()
{
// insure use of Charmm pair_style
// insure use of CHARMM pair_style if any weight factors are non-zero
// set local ptrs to LJ 14 arrays setup by Pair
Pair *pair = force->pair_match("charmm");
if (pair == NULL)
error->all("Dihedral charmm is incompatible with Pair style");
double cutoff;
pair->extract_charmm(&lj14_1,&lj14_2,&lj14_3,&lj14_4,&implicit_flag);
int weightflag = 0;
for (int i = 1; i < atom->ndihedraltypes; i++)
if (weight[i] > 0.0) weightflag = 1;
if (weightflag) {
Pair *pair = force->pair_match("charmm");
if (pair == NULL)
error->all("Dihedral charmm is incompatible with Pair style");
double cutoff;
pair->extract_charmm(&lj14_1,&lj14_2,&lj14_3,&lj14_4,&implicit_flag);
}
}
/* ----------------------------------------------------------------------