diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp index a31931a23b..6333c2f035 100644 --- a/src/USER-YAFF/angle_cross.cpp +++ b/src/USER-YAFF/angle_cross.cpp @@ -61,9 +61,9 @@ void AngleCross::compute(int eflag, int vflag) int i1,i2,i3,n,type; double delx1,dely1,delz1,delx2,dely2,delz2; double eangle,f1[3],f3[3]; - double dtheta,dtheta2,dtheta3,dtheta4,de_angle; + double dtheta; double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22; - double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; + double rsq1,rsq2,r1,r2,c,s,b1,b2; double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; eangle = 0.0; @@ -305,7 +305,7 @@ void AngleCross::read_restart(FILE *fp) void AngleCross::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g %g %g %g\n", + fprintf(fp,"%d %g %g %g %g %g %g\n", i,kss[i],kbs0[i],kbs1[i],r00[i],r01[i],theta0[i]/MY_PI*180.0); } diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp index ccd9b2e20e..4e44f10408 100644 --- a/src/USER-YAFF/angle_mm3.cpp +++ b/src/USER-YAFF/angle_mm3.cpp @@ -58,9 +58,7 @@ void AngleMM3::compute(int eflag, int vflag) double delx1,dely1,delz1,delx2,dely2,delz2; double eangle,f1[3],f3[3]; double dtheta,dtheta2,dtheta3,dtheta4,de_angle; - double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22; - double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; - double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; eangle = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index f0e4197c6b..1c464ff895 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -201,12 +201,13 @@ void BondMM3::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ -double BondMM3::single(int type, double rsq, int i, int j, double &fforce) +double BondMM3::single(int type, double rsq, + int /* i */, int /* j */, double &fforce) { /* - E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2] - with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2) - These prefactors are converted here to the correct units + E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2] + with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2) + These prefactors are converted here to the correct units */ double K3 = -2.55/force->angstrom; double K4 = 7.0/12.0*2.55*2.55/force->angstrom/force->angstrom; diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index b3a267807d..91c75d6945 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -82,13 +82,13 @@ PairLJSwitch3CoulGaussLong::~PairLJSwitch3CoulGaussLong() void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) { - int i,ii,j,jj,inum,jnum,itype,jtype,itable,jtable,ktable; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,ecoul2,fpair; - double fraction,fraction2,table; + int i,ii,j,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx; - double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb,g_ewald2i,g_ewaldi; + double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2; int *ilist,*jlist,*numneigh,**firstneigh; - double rsq, lookup_corr; + double rsq; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); @@ -109,9 +109,6 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - g_ewaldi = 1.0/g_ewald; - g_ewald2i = g_ewaldi*g_ewaldi; - lookup_corr = 0.0; // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { @@ -610,13 +607,13 @@ void PairLJSwitch3CoulGaussLong::write_data_all(FILE *fp) /* ---------------------------------------------------------------------- */ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype, - double rsq, - double factor_coul, double factor_lj, - double &fforce) + double rsq, + double factor_coul, double factor_lj, + double &fforce) { - double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2,rrij,expn2,erfc2; - double fraction,table,forcecoul,forcecoul2,forcelj,phicoul,phicoul2,philj; - double expb, ecoul, evdwl, trx, tr, ftr; + double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2; + double fraction,table,forcecoul,forcecoul2,forcelj,phicoul; + double rrij,expn2,erfc2,expb,ecoul,evdwl,trx,tr,ftr; int itable; diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index f8346f1e33..aa656e5b2d 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -82,13 +82,13 @@ PairMM3Switch3CoulGaussLong::~PairMM3Switch3CoulGaussLong() void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) { - int i,ii,j,jj,inum,jnum,itype,jtype,itable,jtable,ktable; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,ecoul2,fpair; - double fraction,fraction2,table; + int i,ii,j,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx; - double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb,g_ewald2i,g_ewaldi; + double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb; int *ilist,*jlist,*numneigh,**firstneigh; - double rsq, lookup_corr; + double rsq; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); @@ -109,9 +109,6 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - g_ewaldi = 1.0/g_ewald; - g_ewald2i = g_ewaldi*g_ewaldi; - lookup_corr = 0.0; // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { @@ -615,9 +612,9 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype, double factor_coul, double factor_lj, double &fforce) { - double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2,rrij,expn2,erfc2; - double fraction,table,forcecoul,forcecoul2,forcelj,phicoul,phicoul2,philj; - double expb, ecoul, evdwl, trx, tr, ftr; + double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2; + double fraction,table,forcecoul,forcecoul2,forcelj,phicoul; + double expb,rrij,expn2,erfc2,ecoul,evdwl,trx,tr,ftr; int itable;