--- branches/development/src/brains/SimInfo.cpp 2013/01/09 22:02:30 1830 +++ branches/development/src/brains/SimInfo.cpp 2013/02/20 15:39:39 1850 @@ -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). */ @@ -780,6 +780,22 @@ namespace OpenMD { #endif 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() {