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handle invalid lookup for bond/angle tabulation

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This commit is contained in:
Axel Kohlmeyer
2017-10-13 09:50:56 -04:00
parent cee94da85e
commit b7c7492608
2 changed files with 20 additions and 20 deletions
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16
src/MOLECULE/angle_table.cpp
View File

@ -609,18 +609,18 @@ double AngleTable::splint(double *xa, double *ya, double *y2a, int n, double x)
void AngleTable::uf_lookup(int type, double x, double &u, double &f)
{
int itable;
double fraction,a,b;
Table *tb = &tables[tabindex[type]];
const Table *tb = &tables[tabindex[type]];
const int itable = static_cast<int> (x * tb->invdelta);
if (tabstyle == LINEAR) {
itable = static_cast<int> ( x * tb->invdelta);
if ((itable < 0) || (itable >= tablength) || (!ISFINITE(itable))) {
error->one(FLERR,"Illegal angle in angle style table");
} else if (tabstyle == LINEAR) {
fraction = (x - tb->ang[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
f = tb->f[itable] + fraction*tb->df[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
b = (x - tb->ang[itable]) * tb->invdelta;
@ -640,17 +640,15 @@ void AngleTable::uf_lookup(int type, double x, double &u, double &f)
void AngleTable::u_lookup(int type, double x, double &u)
{
int itable;
double fraction,a,b;
Table *tb = &tables[tabindex[type]];
const Table *tb = &tables[tabindex[type]];
const int itable = static_cast<int> ( x * tb->invdelta);
if (tabstyle == LINEAR) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
b = (x - tb->ang[itable]) * tb->invdelta;

24
src/MOLECULE/bond_table.cpp
View File

@ -590,29 +590,28 @@ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x)
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]];
if (x < tb->lo) {
const Table *tb = &tables[tabindex[type]];
const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
if (itable < 0) {
sprintf(estr,"Bond length < table inner cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (x > tb->hi) {
} else if (itable >= tablength) {
sprintf(estr,"Bond length > table outer cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
} else if (!ISFINITE(itable)) {
error->one(FLERR,"Illegal bond length in bond style table");
}
if (tabstyle == LINEAR) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
f = tb->f[itable] + fraction*tb->df[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
b = (x - tb->r[itable]) * tb->invdelta;
@ -633,19 +632,22 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f)
void BondTable::u_lookup(int type, double x, double &u)
{
int itable;
double fraction,a,b;
Table *tb = &tables[tabindex[type]];
if (!ISFINITE(x)) {
u = 0.0;
return;
}
const Table *tb = &tables[tabindex[type]];
x = MAX(x,tb->lo);
x = MIN(x,tb->hi);
const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
if (tabstyle == LINEAR) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
b = (x - tb->r[itable]) * tb->invdelta;