| 263 |
|
++lineNo; |
| 264 |
|
std::string line = trimLeftCopy(buffer); |
| 265 |
|
i = CaseInsensitiveFind(line, "<OOPSE"); |
| 266 |
< |
if (i == string::npos) { |
| 266 |
> |
if (static_cast<size_t>(i) == string::npos) { |
| 267 |
|
sprintf(painCave.errMsg, |
| 268 |
|
"SimCreator: File: %s is not an OOPSE file!\n", |
| 269 |
|
mdFileName.c_str()); |
| 393 |
|
//responsibility to LocalIndexManager. |
| 394 |
|
setGlobalIndex(info); |
| 395 |
|
|
| 396 |
< |
//Although addExcludePairs is called inside SimInfo's addMolecule |
| 396 |
> |
//Although addInteractionPairs is called inside SimInfo's addMolecule |
| 397 |
|
//method, at that point atoms don't have the global index yet |
| 398 |
|
//(their global index are all initialized to -1). Therefore we |
| 399 |
< |
//have to call addExcludePairs explicitly here. A way to work |
| 399 |
> |
//have to call addInteractionPairs explicitly here. A way to work |
| 400 |
|
//around is that we can determine the beginning global indices of |
| 401 |
|
//atoms before they get created. |
| 402 |
|
SimInfo::MoleculeIterator mi; |
| 403 |
|
Molecule* mol; |
| 404 |
|
for (mol= info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 405 |
< |
info->addExcludePairs(mol); |
| 405 |
> |
info->addInteractionPairs(mol); |
| 406 |
|
} |
| 407 |
|
|
| 408 |
|
if (loadInitCoords) |
