--- trunk/src/brains/SimCreator.cpp 2006/04/25 02:06:12 944 +++ trunk/src/brains/SimCreator.cpp 2006/04/25 02:09:01 945 @@ -279,7 +279,8 @@ Globals* SimCreator::parseFile(const std::string mdFil //create SimInfo SimInfo * info = new SimInfo(ff, simParams); - //gather parameters (SimCreator only retrieves part of the parameters) + //gather parameters (SimCreator only retrieves part of the + //parameters) gatherParameters(info, mdFileName); //divide the molecules and determine the global index of molecules @@ -291,18 +292,23 @@ Globals* SimCreator::parseFile(const std::string mdFil createMolecules(info); - //allocate memory for DataStorage(circular reference, need to break it) + //allocate memory for DataStorage(circular reference, need to + //break it) info->setSnapshotManager(new SimSnapshotManager(info)); - //set the global index of atoms, rigidbodies and cutoffgroups (only need to be set once, the - //global index will never change again). Local indices of atoms and rigidbodies are already set by - //MoleculeCreator class which actually delegates the responsibility to LocalIndexManager. + //set the global index of atoms, rigidbodies and cutoffgroups + //(only need to be set once, the global index will never change + //again). Local indices of atoms and rigidbodies are already set + //by MoleculeCreator class which actually delegates the + //responsibility to LocalIndexManager. setGlobalIndex(info); - //Alought addExculdePairs 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 around is that - //we can determine the beginning global indices of atoms before they get created. + //Although addExcludePairs 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 + //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)) {