Loading src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +4 −1 Original line number Diff line number Diff line Loading @@ -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) { Loading @@ -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]); Loading @@ -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; Loading src/pair_lj_smooth.cpp +6 −4 Original line number Diff line number Diff line Loading @@ -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; Loading Loading @@ -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 Loading Loading @@ -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++) { Loading Loading
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +4 −1 Original line number Diff line number Diff line Loading @@ -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) { Loading @@ -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]); Loading @@ -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; Loading
src/pair_lj_smooth.cpp +6 −4 Original line number Diff line number Diff line Loading @@ -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; Loading Loading @@ -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 Loading Loading @@ -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++) { Loading
