diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 5df2ba8b78..10ef116386 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -38,11 +38,11 @@ PairYukawaColloid::PairYukawaColloid(LAMMPS *lmp) : PairYukawa(lmp) {} void PairYukawaColloid::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair,radi,radj; - double rsq,r2inv,r,rinv,screening,forceyukawa,factor_coul; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,radi,radj; + double rsq,r2inv,r,rinv,screening,forceyukawa,factor; int *ilist,*jlist,*numneigh,**firstneigh; - ecoul = 0.0; + evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -51,7 +51,7 @@ void PairYukawaColloid::compute(int eflag, int vflag) double *radius = atom->radius; int *type = atom->type; int nlocal = atom->nlocal; - double *special_coul = force->special_coul; + double *special_lj = force->special_lj; int newton_pair = force->newton_pair; inum = list->inum; @@ -73,7 +73,7 @@ void PairYukawaColloid::compute(int eflag, int vflag) for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; - factor_coul = special_coul[sbmask(j)]; + factor = special_lj[sbmask(j)]; j &= NEIGHMASK; delx = xtmp - x[j][0]; @@ -90,7 +90,7 @@ void PairYukawaColloid::compute(int eflag, int vflag) screening = exp(-kappa*(r-(radi+radj))); forceyukawa = a[itype][jtype] * screening; - fpair = factor_coul*forceyukawa * rinv; + fpair = factor*forceyukawa * rinv; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -102,12 +102,12 @@ void PairYukawaColloid::compute(int eflag, int vflag) } if (eflag) { - ecoul = a[itype][jtype]/kappa * screening - offset[itype][jtype]; - ecoul *= factor_coul; + evdwl = a[itype][jtype]/kappa * screening - offset[itype][jtype]; + evdwl *= factor; } if (evflag) ev_tally(i,j,nlocal,newton_pair, - 0.0,ecoul,fpair,delx,dely,delz); + evdwl,0.0,fpair,delx,dely,delz); } } } @@ -170,8 +170,8 @@ double PairYukawaColloid::single(int i, int j, int itype, int jtype, rinv = 1.0/r; screening = exp(-kappa*(r-(rad[itype]+rad[jtype]))); forceyukawa = a[itype][jtype] * screening; - fforce = factor_coul*forceyukawa * rinv; + fforce = factor_lj*forceyukawa * rinv; phi = a[itype][jtype]/kappa * screening - offset[itype][jtype]; - return factor_coul*phi; + return factor_lj*phi; }