--- branches/development/src/brains/SimInfo.hpp 2011/05/26 13:55:04 1569 +++ branches/development/src/brains/SimInfo.hpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [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). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ /** @@ -166,6 +167,9 @@ namespace OpenMD{ return nAtoms_; } + /** Returns the number of effective cutoff groups on local processor */ + unsigned int getNLocalCutoffGroups(); + /** Returns the number of local bonds */ unsigned int getNBonds(){ return nBonds_; @@ -598,8 +602,13 @@ namespace OpenMD{ vector massFactors_; public: vector getMassFactors() { return massFactors_; } - private: + PairList* getExcludedInteractions() { return &excludedInteractions_; } + PairList* getOneTwoInteractions() { return &oneTwoInteractions_; } + PairList* getOneThreeInteractions() { return &oneThreeInteractions_; } + PairList* getOneFourInteractions() { return &oneFourInteractions_; } + + private: /// lists to handle atoms needing special treatment in the non-bonded interactions PairList excludedInteractions_; /**< atoms excluded from interacting with each other */