--- branches/development/src/brains/SimInfo.cpp 2012/09/13 14:10:11 1798 +++ branches/development/src/brains/SimInfo.cpp 2013/02/20 13:52:51 1849 @@ -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() { @@ -879,7 +895,6 @@ namespace OpenMD { void SimInfo::prepareTopology() { - int nExclude, nOneTwo, nOneThree, nOneFour; //calculate mass ratio of cutoff group SimInfo::MoleculeIterator mi; @@ -928,11 +943,6 @@ namespace OpenMD { //scan topology - nExclude = excludedInteractions_.getSize(); - nOneTwo = oneTwoInteractions_.getSize(); - nOneThree = oneThreeInteractions_.getSize(); - nOneFour = oneFourInteractions_.getSize(); - int* excludeList = excludedInteractions_.getPairList(); int* oneTwoList = oneTwoInteractions_.getPairList(); int* oneThreeList = oneThreeInteractions_.getPairList(); @@ -1009,7 +1019,7 @@ namespace OpenMD { StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) { - if (index >= IOIndexToIntegrableObject.size()) { + if (index >= int(IOIndexToIntegrableObject.size())) { sprintf(painCave.errMsg, "SimInfo::getIOIndexToIntegrableObject Error: Integrable Object\n" "\tindex exceeds number of known objects!\n");