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remove debug code and dead code

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This commit is contained in:
Axel Kohlmeyer
2014-04-12 20:37:41 -04:00
parent 3383630daa
commit 7e7bfedc22
4 changed files with 8 additions and 145 deletions
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16
src/FLD/pair_lubricate.cpp
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@ -108,8 +108,6 @@ void PairLubricate::compute(int eflag, int vflag)
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
int overlaps = 0;
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
@ -299,10 +297,6 @@ void PairLubricate::compute(int eflag, int vflag)
h_sep = r - 2.0*radi;
// check for overlaps
if (h_sep < 0.0) overlaps++;
// if less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -445,16 +439,6 @@ void PairLubricate::compute(int eflag, int vflag)
}
}
// to DEBUG: set print_overlaps to 1
int print_overlaps = 0;
if (print_overlaps) {
int overlaps_all;
MPI_Allreduce(&overlaps,&overlaps_all,1,MPI_INT,MPI_SUM,world);
if (overlaps_all && comm->me == 0)
printf("Number of overlaps = %d\n",overlaps);
}
if (vflag_fdotr) virial_fdotr_compute();
}

75
src/FLD/pair_lubricateU.cpp
View File

@ -181,21 +181,17 @@ void PairLubricateU::compute(int eflag, int vflag)
void PairLubricateU::stage_one()
{
int i,j,ii,inum,itype;
int i,j,ii,inum;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
double **omega = atom->omega;
double **torque = atom->torque;
double *radius = atom->radius;
int *type = atom->type;
int newton_pair = force->newton_pair;
int *ilist;
double radi;
inum = list->inum;
ilist = list->ilist;
@ -358,9 +354,6 @@ void PairLubricateU::stage_one()
for (ii=0;ii<inum;ii++) {
i = ilist[ii];
itype = type[i];
radi = radius[i];
v[i][0] = v[i][0] + gdot*x[i][1];
omega[i][2] = omega[i][2] - gdot/2.0;
}
@ -390,19 +383,15 @@ void PairLubricateU::intermediates(int nall, double **xl)
void PairLubricateU::stage_two(double **x)
{
int i,j,ii,inum,itype;
int i,j,ii,inum;
double **v = atom->v;
double **f = atom->f;
double **omega = atom->omega;
double **torque = atom->torque;
double *radius = atom->radius;
int *type = atom->type;
int newton_pair = force->newton_pair;
int *ilist;
double radi;
inum = list->inum;
ilist = list->ilist;
@ -553,9 +542,6 @@ void PairLubricateU::stage_two(double **x)
for (ii=0;ii<inum;ii++) {
i = ilist[ii];
itype = type[i];
radi = radius[i];
v[i][0] = v[i][0] + gdot*x[i][1];
omega[i][2] = omega[i][2] - gdot/2.0;
}
@ -570,7 +556,7 @@ void PairLubricateU::compute_Fh(double **x)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz;
double rsq,r,h_sep,radi;
double rsq,r,h_sep;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
double vt1,vt2,vt3;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -585,8 +571,9 @@ void PairLubricateU::compute_Fh(double **x)
int nghost = atom->nghost;
int newton_pair = force->newton_pair;
double radi;
double vxmu2f = force->vxmu2f;
int overlaps = 0;
double vi[3],vj[3],wi[3],wj[3],xl[3],a_sq,a_sh;
inum = list->inum;
@ -750,10 +737,6 @@ void PairLubricateU::compute_Fh(double **x)
h_sep = r - 2.0*radi;
// check for overlaps
if (h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -823,7 +806,6 @@ void PairLubricateU::compute_RU()
int newton_pair = force->newton_pair;
double vxmu2f = force->vxmu2f;
int overlaps = 0;
double vi[3],vj[3],wi[3],wj[3],xl[3],a_sq,a_sh,a_pu;
inum = list->inum;
@ -954,10 +936,6 @@ void PairLubricateU::compute_RU()
h_sep = r - 2.0*radi;
// check for overlaps
if(h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -1099,7 +1077,6 @@ void PairLubricateU::compute_RU(double **x)
int newton_pair = force->newton_pair;
double vxmu2f = force->vxmu2f;
int overlaps = 0;
double vi[3],vj[3],wi[3],wj[3],xl[3],a_sq,a_sh,a_pu;
inum = list->inum;
@ -1230,10 +1207,6 @@ void PairLubricateU::compute_RU(double **x)
h_sep = r - 2.0*radi;
// check for overlaps
if(h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -1376,8 +1349,7 @@ void PairLubricateU::compute_RE()
int newton_pair = force->newton_pair;
double vxmu2f = force->vxmu2f;
int overlaps = 0;
double xl[3],a_sq,a_sh,a_pu;
double xl[3],a_sq,a_sh;
inum = list->inum;
ilist = list->ilist;
@ -1421,10 +1393,6 @@ void PairLubricateU::compute_RE()
h_sep = r - 2.0*radi;
// check for overlaps
if(h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -1445,7 +1413,6 @@ void PairLubricateU::compute_RE()
if (flaglog) {
a_sh = 6*MY_PI*mu*radi*(1.0/6.0*log(1/h_sep));
a_pu = 8.0*MY_PI*mu*pow(radi,3.0)*(3.0/160.0*log(1.0/h_sep));
}
// Relative velocity at the point of closest approach due to Ef only
@ -1517,16 +1484,10 @@ void PairLubricateU::compute_RE()
torque[j][1] -= vxmu2f*ty;
torque[j][2] -= vxmu2f*tz;
}
// NOTE No a_pu term needed as they add up to zero
}
}
}
}
int print_overlaps = 0;
if (print_overlaps && overlaps)
printf("Number of overlaps=%d\n",overlaps);
}
/* ----------------------------------------------------------------------
@ -1553,8 +1514,7 @@ void PairLubricateU::compute_RE(double **x)
int newton_pair = force->newton_pair;
double vxmu2f = force->vxmu2f;
int overlaps = 0;
double xl[3],a_sq,a_sh,a_pu;
double xl[3],a_sq,a_sh;
if (!flagHI) return;
@ -1598,10 +1558,6 @@ void PairLubricateU::compute_RE(double **x)
h_sep = r - 2.0*radi;
// check for overlaps
if(h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -1622,7 +1578,6 @@ void PairLubricateU::compute_RE(double **x)
if (flaglog) {
a_sh = 6*MY_PI*mu*radi*(1.0/6.0*log(1/h_sep));
a_pu = 8.0*MY_PI*mu*pow(radi,3.0)*(3.0/160.0*log(1.0/h_sep));
}
// Relative velocity at the point of closest approach due to Ef only
@ -1694,16 +1649,10 @@ void PairLubricateU::compute_RE(double **x)
torque[j][1] -= vxmu2f*ty;
torque[j][2] -= vxmu2f*tz;
}
// NOTE No a_pu term needed as they add up to zero
}
}
}
}
int print_overlaps = 0;
if (print_overlaps && overlaps)
printf("Number of overlaps=%d\n",overlaps);
}
@ -1829,13 +1778,12 @@ void PairLubricateU::init_style()
// require that atom radii are identical within each type
// require monodisperse system with same radii for all types
double radi, radtype;
double radtype;
for (int i = 1; i <= atom->ntypes; i++) {
if (!atom->radius_consistency(i,radtype))
error->all(FLERR,"Pair lubricateU requires monodisperse particles");
if (i > 1 && radtype != rad)
error->all(FLERR,"Pair lubricateU requires monodisperse particles");
radi = radtype;
}
// check for fix deform, if exists it must use "remap v"
@ -2029,20 +1977,13 @@ void PairLubricateU::copy_vec_uo(int inum, double *xcg,
{
int i,j,ii;
int *ilist;
int itype;
double radi;
double inertia;
double *rmass = atom->rmass;
int *type = atom->type;
ilist = list->ilist;
for (ii=0;ii<inum;ii++) {
i = ilist[ii];
itype = type[i];
radi = atom->radius[i];
inertia = 0.4*rmass[i]*radi*radi;
for (j=0;j<3;j++) {
v[i][j] = xcg[6*ii+j];

46
src/FLD/pair_lubricateU_poly.cpp
View File

@ -154,7 +154,6 @@ void PairLubricateUPoly::iterate(double **x, int stage)
int inum = list->inum;
int *ilist = list->ilist;
int *type = atom->type;
int newton_pair = force->newton_pair;
double alpha,beta;
@ -164,7 +163,6 @@ void PairLubricateUPoly::iterate(double **x, int stage)
double **v = atom->v;
double **f = atom->f;
double **omega = atom->omega;
double **angmom = atom->angmom;
double **torque = atom->torque;
// First compute R_FE*E
@ -329,7 +327,6 @@ void PairLubricateUPoly::compute_Fh(double **x)
int nlocal = atom->nlocal;
int nghost = atom->nghost;
int newton_pair = force->newton_pair;
int overlaps = 0;
double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz;
double rsq,r,h_sep,radi,radj;
@ -511,10 +508,6 @@ void PairLubricateUPoly::compute_Fh(double **x)
// Find the scalar resistances a_sq, a_sh and a_pu
// check for overlaps
if (h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -606,7 +599,6 @@ void PairLubricateUPoly::compute_RU(double **x)
int *type = atom->type;
int nlocal = atom->nlocal;
int nghost = atom->nghost;
int overlaps = 0;
double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
double rsq,r,radi,radj,h_sep;
@ -617,7 +609,6 @@ void PairLubricateUPoly::compute_RU(double **x)
double **v = atom->v;
double **f = atom->f;
double **omega = atom->omega;
double **angmom = atom->angmom;
double **torque = atom->torque;
double *radius = atom->radius;
@ -760,10 +751,6 @@ void PairLubricateUPoly::compute_RU(double **x)
h_sep = r - radi-radj;
// check for overlaps
if(h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -913,7 +900,6 @@ void PairLubricateUPoly::compute_RE(double **x)
int *ilist,*jlist,*numneigh,**firstneigh;
int *type = atom->type;
int overlaps = 0;
double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
double rsq,r,h_sep,radi,radj;
@ -930,7 +916,6 @@ void PairLubricateUPoly::compute_RE(double **x)
double vxmu2f = force->vxmu2f;
double a_sq = 0.0;
double a_sh = 0.0;
double a_pu = 0.0;
if (!flagHI) return;
@ -976,10 +961,6 @@ void PairLubricateUPoly::compute_RE(double **x)
h_sep = r - radi-radj;
// check for overlaps
if (h_sep < 0.0) overlaps++;
// If less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -1015,28 +996,6 @@ void PairLubricateUPoly::compute_RE(double **x)
a_sh = pre[0]*((8.0*(beta[0][1]+beta[0][3])+4.0*beta[0][2])/15.0
+(64.0-180.0*(beta[0][1]+beta[0][3])+232.0*beta[0][2]
+64.0*beta[0][4])*h_sep_beta11/375.0)*log_h_sep_beta13;
a_pu = pre[1]*((0.4*beta[0][1]+0.1*beta[0][2])*beta[1][1]
+(0.128-0.132*beta[0][1]+0.332*beta[0][2]
+0.172*beta[0][3])*h_sep)*log_h_sep_beta13;
/*//a_sq = 6*MY_PI*mu*radi*(1.0/4.0/h_sep + 9.0/40.0*log(1/h_sep));
a_sq = beta0*beta0/beta1/beta1/h_sep
+(1.0+7.0*beta0+beta0*beta0)/5.0/pow(beta1,3)*lhsep;
a_sq += (1.0+18.0*beta0-29.0*beta0*beta0+18.0*pow(beta0,3)
+pow(beta0,4))/21.0/pow(beta1,4)*h_sep*lhsep;
a_sq *= 6.0*MY_PI*mu*radi;
a_sh = 4.0*beta0*(2.0+beta0
+2.0*beta0*beta0)/15.0/pow(beta1,3)*log(1.0/h_sep);
a_sh += 4.0*(16.0-45.0*beta0+58.0*beta0*beta0-45.0*pow(beta0,3)
+16.0*pow(beta0,4))/375.0/pow(beta1,4)*h_sep*log(1.0/h_sep);
a_sh *= 6.0*MY_PI*mu*radi;
a_pu = beta0*(4.0+beta0)/10.0/beta1/beta1*log(1.0/h_sep);
a_pu += (32.0-33.0*beta0+83.0*beta0*beta0
+43.0*pow(beta0,3))/250.0/pow(beta1,3)*h_sep*log(1.0/h_sep);
a_pu *= 8.0*MY_PI*mu*pow(radi,3);*/
} else
a_sq = pre[0]*(beta[0][1]*beta[0][1]/(beta[1][1]*beta[1][1]*h_sep));
@ -1098,15 +1057,10 @@ void PairLubricateUPoly::compute_RE(double **x)
torque[i][1] -= vxmu2f*ty;
torque[i][2] -= vxmu2f*tz;
// NOTE No a_pu term needed as they add up to zero
}
}
}
}
int print_overlaps = 0;
if (print_overlaps && overlaps)
printf("Number of overlaps=%d\n",overlaps);
}
/*-----------------------------------------------------------------------

16
src/FLD/pair_lubricate_poly.cpp
View File

@ -93,8 +93,6 @@ void PairLubricatePoly::compute(int eflag, int vflag)
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
int overlaps = 0;
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
@ -285,10 +283,6 @@ void PairLubricatePoly::compute(int eflag, int vflag)
h_sep = r - radi-radj;
// check for overlaps
if (h_sep < 0.0) overlaps++;
// if less than the minimum gap use the minimum gap instead
if (r < cut_inner[itype][jtype])
@ -429,16 +423,6 @@ void PairLubricatePoly::compute(int eflag, int vflag)
omega[i][2] -= 0.5*h_rate[5];
}
}
// to DEBUG: set print_overlaps to 1
int print_overlaps = 0;
if (print_overlaps) {
int overlaps_all;
MPI_Allreduce(&overlaps,&overlaps_all,1,MPI_INT,MPI_SUM,world);
if (overlaps_all && comm->me == 0)
printf("Number of overlaps = %d\n",overlaps);
}
}
/* ----------------------------------------------------------------------