--- branches/development/src/brains/SimInfo.cpp 2013/01/09 22:02:30 1830 +++ branches/development/src/brains/SimInfo.cpp 2013/05/15 15:09:35 1874 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -781,7 +781,23 @@ namespace OpenMD { return atomTypes; } + + + int getGlobalCountOfType(AtomType* atype) { + /* + set atypes = getSimulatedAtomTypes(); + map counts_; + for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { + for(atom = mol->beginAtom(ai); atom != NULL; + atom = mol->nextAtom(ai)) { + atom->getAtomType(); + } + } + */ + return 0; + } + void SimInfo::setupSimVariables() { useAtomicVirial_ = simParams_->getUseAtomicVirial(); // we only call setAccumulateBoxDipole if the accumulateBoxDipole @@ -925,13 +941,6 @@ namespace OpenMD { } } - //scan topology - - int* excludeList = excludedInteractions_.getPairList(); - int* oneTwoList = oneTwoInteractions_.getPairList(); - int* oneThreeList = oneThreeInteractions_.getPairList(); - int* oneFourList = oneFourInteractions_.getPairList(); - topologyDone_ = true; }