From 991034b632c7c36a283082416e2575eefbd4d27e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2016 13:54:34 -0400
Subject: [PATCH] have bond style table exit when bond length is outside table
range
---
src/MOLECULE/bond_table.cpp | 15 ++++++++++++---
1 file changed, 12 insertions(+), 3 deletions(-)
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 3a9f7cc4d0..858bc83a36 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -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);
--
GitLab