--- branches/development/src/nonbonded/InteractionManager.hpp 2011/06/08 16:05:07 1576 +++ branches/development/src/nonbonded/InteractionManager.hpp 2013/02/20 15:39:39 1850 @@ -35,8 +35,9 @@ * * [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). + * [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). */ #ifndef NONBONDED_INTERACTIONMANAGER_HPP @@ -52,6 +53,7 @@ #include "nonbonded/Morse.hpp" #include "nonbonded/Electrostatic.hpp" #include "nonbonded/MAW.hpp" +#include "nonbonded/RepulsivePower.hpp" #include "nonbonded/SwitchingFunction.hpp" using namespace std; @@ -59,7 +61,8 @@ namespace OpenMD { namespace OpenMD { /** - * @class InteractionManager InteractionManager is responsible for + * @class InteractionManager + * InteractionManager is responsible for * keeping track of the non-bonded interactions (C++) */ class InteractionManager { @@ -77,11 +80,12 @@ namespace OpenMD { void doPair(InteractionData idat); void doSkipCorrection(InteractionData idat); void doSelfCorrection(SelfData sdat); + void setCutoffRadius(RealType rCut); RealType getSuggestedCutoffRadius(int *atid1); RealType getSuggestedCutoffRadius(AtomType *atype); private: - bool initialized_; + bool initialized_; void setupElectrostatics(); @@ -93,6 +97,7 @@ namespace OpenMD { SC* sc_; Morse* morse_; Electrostatic* electrostatic_; + RepulsivePower* repulsivePower_; MAW* maw_; map typeMap_;