--- trunk/src/brains/SimCreator.cpp 2005/03/11 17:50:11 436 +++ trunk/src/brains/SimCreator.cpp 2005/04/13 18:41:17 490 @@ -146,8 +146,8 @@ namespace oopse { compList(stamps, simParams, moleculeStampPairs); //create SimInfo - SimInfo * info = new SimInfo(moleculeStampPairs, ff, simParams); - + SimInfo * info = new SimInfo(stamps, moleculeStampPairs, ff, simParams); + //gather parameters (SimCreator only retrieves part of the parameters) gatherParameters(info, mdFileName); @@ -397,7 +397,6 @@ namespace oopse { std::vector < std::pair > &moleculeStampPairs) { int i; char * id; - LinkedMolStamp* extractedStamp = NULL; MoleculeStamp * currentStamp; Component** the_components = simParams->getComponents(); int n_components = simParams->getNComponents(); @@ -418,9 +417,9 @@ namespace oopse { } id = the_components[i]->getType(); - - extractedStamp = stamps->extractMolStamp(id); - if (extractedStamp == NULL) { + + currentStamp = stamps->getMolStamp(id); + if (currentStamp == NULL) { sprintf(painCave.errMsg, "SimCreator error: Component \"%s\" was not found in the " "list of declared molecules\n", id); @@ -429,9 +428,6 @@ namespace oopse { simError(); } - currentStamp = extractedStamp->getStamp(); - - moleculeStampPairs.push_back( std::make_pair(currentStamp, the_components[i]->getNMol())); } //end for (i = 0; i < n_components; i++)