--- branches/development/src/brains/SimInfo.cpp 2011/05/26 13:55:04 1569 +++ branches/development/src/brains/SimInfo.cpp 2011/06/08 20:26:56 1577 @@ -125,13 +125,8 @@ namespace OpenMD { //equal to the total number of atoms minus number of atoms belong to //cutoff group defined in meta-data file plus the number of cutoff //groups defined in meta-data file - std::cerr << "nGA = " << nGlobalAtoms_ << "\n"; - std::cerr << "nCA = " << nCutoffAtoms << "\n"; - std::cerr << "nG = " << nGroups << "\n"; nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups; - - std::cerr << "nGCG = " << nGlobalCutoffGroups_ << "\n"; //every free atom (atom does not belong to rigid bodies) is an //integrable object therefore the total number of integrable objects @@ -273,6 +268,25 @@ namespace OpenMD { fdf_ = fdf_local; #endif return fdf_; + } + + unsigned int SimInfo::getNLocalCutoffGroups(){ + int nLocalCutoffAtoms = 0; + Molecule* mol; + MoleculeIterator mi; + CutoffGroup* cg; + Molecule::CutoffGroupIterator ci; + + for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { + + for (cg = mol->beginCutoffGroup(ci); cg != NULL; + cg = mol->nextCutoffGroup(ci)) { + nLocalCutoffAtoms += cg->getNumAtom(); + + } + } + + return nAtoms_ - nLocalCutoffAtoms + nCutoffGroups_; } void SimInfo::calcNdfRaw() {