--- trunk/src/brains/SimCreator.cpp 2008/04/25 15:14:47 1241 +++ trunk/src/brains/SimCreator.cpp 2008/09/10 18:11:32 1287 @@ -145,7 +145,6 @@ namespace oopse { treeParser.initializeASTFactory(factory); treeParser.setASTFactory(&factory); simParams = treeParser.walkTree(parser.getAST()); - } @@ -264,7 +263,7 @@ namespace oopse { ++lineNo; std::string line = trimLeftCopy(buffer); i = CaseInsensitiveFind(line, "(i) == string::npos) { sprintf(painCave.errMsg, "SimCreator: File: %s is not an OOPSE file!\n", mdFileName.c_str()); @@ -330,9 +329,8 @@ namespace oopse { Globals* simParams = parseFile(rawMetaDataStream, mdFileName, metaDataBlockStart+1); //create the force field - ForceField * ff = ForceFieldFactory::getInstance() - ->createForceField(simParams->getForceField()); - + ForceField * ff = ForceFieldFactory::getInstance()->createForceField(simParams->getForceField()); + if (ff == NULL) { sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n", @@ -395,16 +393,16 @@ namespace oopse { //responsibility to LocalIndexManager. setGlobalIndex(info); - //Although addExcludePairs is called inside SimInfo's addMolecule + //Although addInteractionPairs is called inside SimInfo's addMolecule //method, at that point atoms don't have the global index yet //(their global index are all initialized to -1). Therefore we - //have to call addExcludePairs explicitly here. A way to work + //have to call addInteractionPairs explicitly here. A way to work //around is that we can determine the beginning global indices of //atoms before they get created. SimInfo::MoleculeIterator mi; Molecule* mol; for (mol= info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { - info->addExcludePairs(mol); + info->addInteractionPairs(mol); } if (loadInitCoords)