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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1722 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-04-07 20:21:05 +00:00
parent bd543a2b75
commit cc5def9f6e
2 changed files with 10 additions and 5 deletions
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5
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
View File

@ -441,7 +441,8 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
double factor_coul, double factor_lj,
double &fforce)
{
double r2inv,r6inv,switch1,switch2,forcecoul,forcelj,phicoul,philj;
double r2inv,r6inv,forcecoul,forcelj,phicoul,philj;
double switch1,switch2;
r2inv = 1.0/rsq;
if (rsq < cut_coulsq) {
@ -454,6 +455,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
forcecoul *= switch1 + switch2;
}
} else forcecoul = 0.0;
if (rsq < cut_ljsq) {
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
@ -466,6 +468,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
forcelj = forcelj*switch1 + philj*switch2;
}
} else forcelj = 0.0;
fforce = (factor_coul*forcecoul + factor_lj*forcelj) * r2inv;
double eng = 0.0;

10
src/pair_lj_smooth.cpp
View File

@ -67,8 +67,8 @@ void PairLJSmooth::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r6inv,r,forcelj,factor_lj;
double t,tsq,fskin;
double rsq,r2inv,r6inv,forcelj,factor_lj;
double r,t,tsq,fskin;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
@ -203,7 +203,8 @@ void PairLJSmooth::settings(int narg, char **arg)
cut_inner_global = atof(arg[0]);
cut_global = atof(arg[1]);
if (cut_inner_global <= 0.0) error->all("Illegal pair_style command");
if (cut_inner_global <= 0.0 || cut_inner_global > cut_global)
error->all("Illegal pair_style command");
// reset cutoffs that have been explicitly set
@ -242,7 +243,8 @@ void PairLJSmooth::coeff(int narg, char **arg)
cut_one = atof(arg[5]);
}
if (cut_inner_one <= 0.0) error->all("Incorrect args for pair coefficients");
if (cut_inner_one <= 0.0 || cut_inner_one > cut_one)
error->all("Incorrect args for pair coefficients");
int count = 0;
for (int i = ilo; i <= ihi; i++) {