# | Line 263 | Line 263 | namespace oopse { | |
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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()); | |
# | Line 393 | Line 393 | namespace oopse { | |
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) |
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