| 241 |
|
} |
| 242 |
|
|
| 243 |
|
|
| 244 |
< |
// make sure every pair of atom types in this simulation has a |
| 245 |
< |
// non-bonded interaction: |
| 244 |
> |
// Make sure every pair of atom types in this simulation has a |
| 245 |
> |
// non-bonded interaction. If not, just inform the user. |
| 246 |
|
|
| 247 |
|
set<AtomType*> simTypes = info_->getSimulatedAtomTypes(); |
| 248 |
|
set<AtomType*>::iterator it, jt; |
| 249 |
+ |
|
| 250 |
|
for (it = simTypes.begin(); it != simTypes.end(); ++it) { |
| 251 |
|
atype1 = (*it); |
| 252 |
< |
for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) { |
| 252 |
> |
for (jt = it; jt != simTypes.end(); ++jt) { |
| 253 |
|
atype2 = (*jt); |
| 254 |
|
key = make_pair(atype1, atype2); |
| 255 |
|
|
| 256 |
|
if (interactions_[key].size() == 0) { |
| 257 |
|
sprintf( painCave.errMsg, |
| 258 |
< |
"InteractionManager unable to find an appropriate non-bonded\n" |
| 259 |
< |
"\tinteraction for atom types %s - %s\n", |
| 258 |
> |
"InteractionManager could not find a matching non-bonded\n" |
| 259 |
> |
"\tinteraction for atom types %s - %s\n" |
| 260 |
> |
"\tProceeding without this interaction.\n", |
| 261 |
|
atype1->getName().c_str(), atype2->getName().c_str()); |
| 262 |
|
painCave.severity = OPENMD_INFO; |
| 263 |
< |
painCave.isFatal = 1; |
| 263 |
> |
painCave.isFatal = 0; |
| 264 |
|
simError(); |
| 265 |
|
} |
| 266 |
|
} |
