Unverified Commit 76533b15 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

remove dead code and silence compiler warnings in USER-YAFF package

parent 38b00326

src/USER-YAFF/angle_cross.cpp

+3 −3
Original line number Diff line number Diff line
@@ -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);

}

src/USER-YAFF/angle_mm3.cpp

+1 −3
Original line number Diff line number Diff line
@@ -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);

src/USER-YAFF/bond_mm3.cpp

+5 −4
Original line number Diff line number Diff line
@@ -201,7 +201,8 @@ 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]

src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp

+11 −14
Original line number Diff line number Diff line
@@ -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++) {
@@ -614,9 +611,9 @@ double PairLJSwitch3CoulGaussLong::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 rrij,expn2,erfc2,expb,ecoul,evdwl,trx,tr,ftr;



  int itable;

src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp

+8 −11
Original line number Diff line number Diff line
@@ -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;

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