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have bond style table exit when bond length is outside table range

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This commit is contained in:
Axel Kohlmeyer
2016-10-21 13:54:34 -04:00
parent a2e34aab0a
commit 991034b632
1 changed files with 12 additions and 3 deletions
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15
src/MOLECULE/bond_table.cpp
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@ -585,17 +585,26 @@ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x)
/* ----------------------------------------------------------------------
calculate potential u and force f at distance x
insure x is between bond min/max
insure x is between bond min/max, exit with error if not
------------------------------------------------------------------------- */
void BondTable::uf_lookup(int type, double x, double &u, double &f)
{
int itable;
double fraction,a,b;
char estr[128];
Table *tb = &tables[tabindex[type]];
x = MAX(x,tb->lo);
x = MIN(x,tb->hi);
if (x < tb->lo) {
sprintf(estr,"Bond length < table inner cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (x > tb->hi) {
sprintf(estr,"Bond length > table outer cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (tabstyle == LINEAR) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);