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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3245 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-10-29 21:50:07 +00:00
parent ac33e812e8
commit 64c45b8d56
12 changed files with 317 additions and 320 deletions
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75
src/pair_table.cpp
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@ -74,8 +74,8 @@ void PairTable::compute(int eflag, int vflag)
double rsq,factor_lj,fraction,value,a,b;
int *ilist,*jlist,*numneigh,**firstneigh;
Table *tb;
float rsq_single;
int *int_rsq = (int *) &rsq_single;
table_lookup_t rsq_lookup;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -148,10 +148,10 @@ void PairTable::compute(int eflag, int vflag)
tb->deltasq6;
fpair = factor_lj * value;
} else {
rsq_single = rsq;
itable = *int_rsq & tb->nmask;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (rsq_single - tb->rsq[itable]) * tb->drsq[itable];
fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fpair = factor_lj * value;
}
@ -394,8 +394,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
int itmp;
double rtmp;
float rsq;
int *int_rsq = (int *) &rsq;
table_lookup_t rsq_lookup;
fgets(line,MAXLINE,fp);
for (int i = 0; i < tb->ninput; i++) {
@ -409,13 +408,13 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
(tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1);
rtmp = sqrt(rtmp);
} else if (tb->rflag == BMP) {
*int_rsq = i << nshiftbits;
*int_rsq = *int_rsq | masklo;
if (rsq < tb->rlo*tb->rlo) {
*int_rsq = i << nshiftbits;
*int_rsq = *int_rsq | maskhi;
rsq_lookup.i = i << nshiftbits;
rsq_lookup.i |= masklo;
if (rsq_lookup.f < tb->rlo*tb->rlo) {
rsq_lookup.i = i << nshiftbits;
rsq_lookup.i |= maskhi;
}
rtmp = sqrtf(rsq);
rtmp = sqrtf(rsq_lookup.f);
}
tb->rfile[i] = rtmp;
@ -678,8 +677,7 @@ void PairTable::compute_table(Table *tb)
if (tabstyle == BITMAP) {
double r;
float rsq;
int *int_rsq = (int *) &rsq;
table_lookup_t rsq_lookup;
int masklo,maskhi;
// linear lookup tables of length ntable = 2^n
@ -696,20 +694,19 @@ void PairTable::compute_table(Table *tb)
tb->df = (double *) memory->smalloc(ntable*sizeof(double),"pair:df");
tb->drsq = (double *) memory->smalloc(ntable*sizeof(double),"pair:drsq");
float minrsq;
int *int_minrsq = (int *) &minrsq;
*int_minrsq = 0 << tb->nshiftbits;
*int_minrsq = *int_minrsq | maskhi;
table_lookup_t minrsq_lookup;
minrsq_lookup.i = 0 << tb->nshiftbits;
minrsq_lookup.i |= maskhi;
for (int i = 0; i < ntable; i++) {
*int_rsq = i << tb->nshiftbits;
*int_rsq = *int_rsq | masklo;
if (rsq < tb->innersq) {
*int_rsq = i << tb->nshiftbits;
*int_rsq = *int_rsq | maskhi;
rsq_lookup.i = i << tb->nshiftbits;
rsq_lookup.i |= masklo;
if (rsq_lookup.f < tb->innersq) {
rsq_lookup.i = i << tb->nshiftbits;
rsq_lookup.i |= maskhi;
}
r = sqrtf(rsq);
tb->rsq[i] = rsq;
r = sqrtf(rsq_lookup.f);
tb->rsq[i] = rsq_lookup.f;
if (tb->match) {
tb->e[i] = tb->efile[i];
tb->f[i] = tb->ffile[i]/r;
@ -717,10 +714,10 @@ void PairTable::compute_table(Table *tb)
tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r;
}
minrsq = MIN(minrsq,rsq);
minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f);
}
tb->innersq = minrsq;
tb->innersq = minrsq_lookup.f;
for (int i = 0; i < ntablem1; i++) {
tb->de[i] = tb->e[i+1] - tb->e[i];
@ -746,27 +743,27 @@ void PairTable::compute_table(Table *tb)
// deltas at itablemax-1 as a good approximation
double e_tmp,f_tmp;
int itablemin = *int_minrsq & tb->nmask;
int itablemin = minrsq_lookup.i & tb->nmask;
itablemin >>= tb->nshiftbits;
int itablemax = itablemin - 1;
if (itablemin == 0) itablemax = ntablem1;
int itablemaxm1 = itablemax - 1;
if (itablemax == 0) itablemaxm1 = ntablem1;
*int_rsq = itablemax << tb->nshiftbits;
*int_rsq = *int_rsq | maskhi;
if (rsq < tb->cut*tb->cut) {
rsq_lookup.i = itablemax << tb->nshiftbits;
rsq_lookup.i |= maskhi;
if (rsq_lookup.f < tb->cut*tb->cut) {
if (tb->match) {
tb->de[itablemax] = tb->de[itablemaxm1];
tb->df[itablemax] = tb->df[itablemaxm1];
tb->drsq[itablemax] = tb->drsq[itablemaxm1];
} else {
rsq = tb->cut*tb->cut;
r = sqrtf(rsq);
rsq_lookup.f = tb->cut*tb->cut;
r = sqrtf(rsq_lookup.f);
e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r);
f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r;
tb->de[itablemax] = e_tmp - tb->e[itablemax];
tb->df[itablemax] = f_tmp - tb->f[itablemax];
tb->drsq[itablemax] = 1.0/(rsq - tb->rsq[itablemax]);
tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]);
}
}
}
@ -938,11 +935,11 @@ double PairTable::single(int i, int j, int itype, int jtype, double rsq,
tb->deltasq6;
fforce = factor_lj * value;
} else {
float rsq_single = rsq;
int *int_rsq = (int *) &rsq_single;
itable = *int_rsq & tb->nmask;
table_lookup_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (rsq_single - tb->rsq[itable]) * tb->drsq[itable];
fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
}