forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1722 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -441,7 +441,8 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
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double factor_coul, double factor_lj,
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double &fforce)
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{
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double r2inv,r6inv,switch1,switch2,forcecoul,forcelj,phicoul,philj;
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double r2inv,r6inv,forcecoul,forcelj,phicoul,philj;
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double switch1,switch2;
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r2inv = 1.0/rsq;
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if (rsq < cut_coulsq) {
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@ -454,6 +455,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
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forcecoul *= switch1 + switch2;
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}
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} else forcecoul = 0.0;
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if (rsq < cut_ljsq) {
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
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@ -466,6 +468,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
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forcelj = forcelj*switch1 + philj*switch2;
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}
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} else forcelj = 0.0;
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fforce = (factor_coul*forcecoul + factor_lj*forcelj) * r2inv;
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double eng = 0.0;
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@ -67,8 +67,8 @@ void PairLJSmooth::compute(int eflag, int vflag)
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{
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r2inv,r6inv,r,forcelj,factor_lj;
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double t,tsq,fskin;
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double rsq,r2inv,r6inv,forcelj,factor_lj;
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double r,t,tsq,fskin;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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@ -203,7 +203,8 @@ void PairLJSmooth::settings(int narg, char **arg)
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cut_inner_global = atof(arg[0]);
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cut_global = atof(arg[1]);
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if (cut_inner_global <= 0.0) error->all("Illegal pair_style command");
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if (cut_inner_global <= 0.0 || cut_inner_global > cut_global)
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error->all("Illegal pair_style command");
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// reset cutoffs that have been explicitly set
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@ -242,7 +243,8 @@ void PairLJSmooth::coeff(int narg, char **arg)
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cut_one = atof(arg[5]);
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}
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if (cut_inner_one <= 0.0) error->all("Incorrect args for pair coefficients");
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if (cut_inner_one <= 0.0 || cut_inner_one > cut_one)
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error->all("Incorrect args for pair coefficients");
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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