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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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33
src/pair_table.cpp
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@ -908,9 +908,9 @@ void PairTable::read_restart_settings(FILE *fp)
/* ---------------------------------------------------------------------- */
void PairTable::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj, int eflag,
One &one)
double PairTable::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
int itable;
double fraction,value,a,b,phi;
@ -921,13 +921,13 @@ void PairTable::single(int i, int j, int itype, int jtype, double rsq,
if (tabstyle == LOOKUP) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= nm1) error->one("Pair distance > table outer cutoff");
one.fforce = factor_lj * tb->f[itable];
fforce = 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];
one.fforce = factor_lj * value;
fforce = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= nm1) error->one("Pair distance > table outer cutoff");
@ -936,7 +936,7 @@ void PairTable::single(int i, int j, int itype, int jtype, double rsq,
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;
one.fforce = factor_lj * value;
fforce = factor_lj * value;
} else {
float rsq_single = rsq;
int *int_rsq = (int *) &rsq_single;
@ -944,20 +944,17 @@ void PairTable::single(int i, int j, int itype, int jtype, double rsq,
itable >>= tb->nshiftbits;
fraction = (rsq_single - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
one.fforce = factor_lj * value;
fforce = factor_lj * value;
}
if (eflag) {
if (tabstyle == LOOKUP)
phi = tb->e[itable];
else if (tabstyle == LINEAR || tabstyle == BITMAP)
phi = tb->e[itable] + fraction*tb->de[itable];
else
phi = 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;
one.eng_vdwl = factor_lj*phi;
one.eng_coul = 0.0;
}
if (tabstyle == LOOKUP)
phi = tb->e[itable];
else if (tabstyle == LINEAR || tabstyle == BITMAP)
phi = tb->e[itable] + fraction*tb->de[itable];
else
phi = 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;
return factor_lj*phi;
}
/* ----------------------------------------------------------------------