diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 8922594c79..118c033b5c 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Mingjian Wen (University of Minnesota) - e-mail: wenxx151@umn.edu + e-mail: wenxx151@umn.edu, wenxx151@gmail.com This implements the DRIP model as described in M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, @@ -115,7 +115,7 @@ void PairDRIP::allocate() global settings ------------------------------------------------------------------------- */ -void PairDRIP::settings(int narg, char **arg) +void PairDRIP::settings(int narg, char ** /* arg */) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); if (strcmp(force->pair_style,"hybrid/overlay")!=0) @@ -351,9 +351,8 @@ void PairDRIP::read_file(char *filename) void PairDRIP::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,r,rsq; + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,rsq; int *ilist,*jlist,*numneigh,**firstneigh; double ni[DIM]; @@ -365,7 +364,6 @@ void PairDRIP::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; int *type = atom->type; - tagint *tag = atom->tag; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; @@ -381,7 +379,6 @@ void PairDRIP::compute(int eflag, int vflag) if (nearest3neigh[i][0] == -1) { continue; } - itag = tag[i]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; @@ -401,7 +398,6 @@ void PairDRIP::compute(int eflag, int vflag) continue; } jtype = map[type[j]]; - jtag = tag[j]; delx = x[j][0] - xtmp; dely = x[j][1] - ytmp; @@ -417,7 +413,7 @@ void PairDRIP::compute(int eflag, int vflag) double fj[DIM] = {0., 0., 0.}; double rvec[DIM] = {delx, dely, delz}; - double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj); + double phi_attr = calc_attractive(p, rsq, rvec, fi, fj); double phi_repul = calc_repulsive(i, j, p, rsq, rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj); @@ -457,8 +453,8 @@ if (vflag_fdotr) Attractive part, i.e. the r^(-6) part ------------------------------------------------------------------------- */ -double PairDRIP::calc_attractive(int const i, int const j, Param& p, - double const rsq, double const *rvec, double *const fi, double *const fj) +double PairDRIP::calc_attractive(Param& p, double const rsq, double const *rvec, + double *const fi, double *const fj) { double const z0 = p.z0; double const A = p.A; @@ -617,7 +613,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, void PairDRIP::find_nearest3neigh() { - int i, j, ii, jj, n, allnum, inum, jnum, itype, jtype, size; + int i, j, ii, jj, allnum, inum, jnum, itype, jtype, size; double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *ilist, *jlist, *numneigh, **firstneigh; @@ -644,7 +640,6 @@ void PairDRIP::find_nearest3neigh() memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh"); } - n = 0; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 3035d88ad8..0a8f90dfc2 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -70,8 +70,8 @@ protected: void allocate(); // DRIP specific functions - double calc_attractive(int const, int const, Param&, double const, - double const *, double *const, double *const); + double calc_attractive(Param&, double const, double const *, + double *const, double *const); double calc_repulsive(int const, int const, Param&, double const, double const *, double const *, V3 const *, V3 const *, V3 const *, @@ -105,12 +105,12 @@ protected: double *const, V3 *const, V3 *const, V3 *const); // inline functions - inline double dot(double const *x, double const *y) + inline double dot(double const *x, double const *y) const { return x[0]*y[0]+x[1]*y[1]+x[2]*y[2]; } - inline void mat_dot_vec(V3 const *X, double const *y, double *const z) + inline void mat_dot_vec(V3 const *X, double const *y, double *const z) const { for (int k = 0; k < 3; k++) { z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2];