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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
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54
src/pair_table.cpp
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@ -70,21 +70,22 @@ PairTable::~PairTable()
void PairTable::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
double fforce,factor_lj,phi,fraction,value,a,b;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,factor_lj,fraction,value,a,b;
int *ilist,*jlist,*numneigh,**firstneigh;
Table *tb;
float rsq_single;
int *int_rsq = (int *) &rsq_single;
eng_vdwl = 0.0;
if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
int nall = atom->nlocal + atom->nghost;
int nall = nlocal + atom->nghost;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
@ -128,14 +129,14 @@ void PairTable::compute(int eflag, int vflag)
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= nm1)
error->one("Pair distance > table outer cutoff");
fforce = factor_lj * tb->f[itable];
fpair = factor_lj * tb->f[itable];
} else if (tabstyle == LINEAR) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= nm1)
error->one("Pair distance > table outer cutoff");
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
fpair = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= nm1)
@ -145,51 +146,44 @@ void PairTable::compute(int eflag, int vflag)
value = a * tb->f[itable] + b * tb->f[itable+1] +
((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) *
tb->deltasq6;
fforce = factor_lj * value;
fpair = factor_lj * value;
} else {
rsq_single = rsq;
itable = *int_rsq & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (rsq_single - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
fpair = factor_lj * value;
}
f[i][0] += delx*fforce;
f[i][1] += dely*fforce;
f[i][2] += delz*fforce;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fforce;
f[j][1] -= dely*fforce;
f[j][2] -= delz*fforce;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
if (eflag) {
if (tabstyle == LOOKUP)
phi = tb->e[itable];
evdwl = tb->e[itable];
else if (tabstyle == LINEAR || tabstyle == BITMAP)
phi = tb->e[itable] + fraction*tb->de[itable];
evdwl = tb->e[itable] + fraction*tb->de[itable];
else
phi = a * tb->e[itable] + b * tb->e[itable+1] +
evdwl = a * tb->e[itable] + b * tb->e[itable+1] +
((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) *
tb->deltasq6;
if (newton_pair || j < nlocal) eng_vdwl += factor_lj*phi;
else eng_vdwl += 0.5*factor_lj*phi;
evdwl *= factor_lj;
}
if (vflag == 1) {
if (newton_pair == 0 && j >= nlocal) fforce *= 0.5;
virial[0] += delx*delx*fforce;
virial[1] += dely*dely*fforce;
virial[2] += delz*delz*fforce;
virial[3] += delx*dely*fforce;
virial[4] += delx*delz*fforce;
virial[5] += dely*delz*fforce;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
}
}
}
if (vflag == 2) virial_compute();
if (vflag_fdotr) virial_compute();
}
/* ----------------------------------------------------------------------