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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15071 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-05-31 14:49:49 +00:00
parent 0a01592d0a
commit 9d3d6193f3
3 changed files with 40 additions and 1668 deletions
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29
src/pair_table.cpp
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@ -63,6 +63,7 @@ void PairTable::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,factor_lj,fraction,value,a,b;
char estr[128];
int *ilist,*jlist,*numneigh,**firstneigh;
Table *tb;
@ -109,25 +110,37 @@ void PairTable::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
tb = &tables[tabindex[itype][jtype]];
if (rsq < tb->innersq)
error->one(FLERR,"Pair distance < table inner cutoff");
if (rsq < tb->innersq) {
sprintf(estr,"Pair distance < table inner cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
if (tabstyle == LOOKUP) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1)
error->one(FLERR,"Pair distance > table outer cutoff");
if (itable >= tlm1) {
sprintf(estr,"Pair distance > table outer cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
fpair = factor_lj * tb->f[itable];
} else if (tabstyle == LINEAR) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1)
error->one(FLERR,"Pair distance > table outer cutoff");
if (itable >= tlm1) {
sprintf(estr,"Pair distance > table outer cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
value = tb->f[itable] + fraction*tb->df[itable];
fpair = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1)
error->one(FLERR,"Pair distance > table outer cutoff");
if (itable >= tlm1) {
sprintf(estr,"Pair distance > table outer cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
b = (rsq - tb->rsq[itable]) * tb->invdelta;
a = 1.0 - b;
value = a * tb->f[itable] + b * tb->f[itable+1] +