--- branches/development/src/nonbonded/InteractionManager.cpp 2012/05/18 21:44:02 1710 +++ branches/development/src/nonbonded/InteractionManager.cpp 2013/04/30 15:56:54 1868 @@ -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). */ @@ -57,10 +57,24 @@ namespace OpenMD { sc_ = new SC(); electrostatic_ = new Electrostatic(); maw_ = new MAW(); + } + + InteractionManager::~InteractionManager() { + delete lj_; + delete gb_; + delete sticky_; + delete morse_; + delete repulsivePower_; + delete eam_; + delete sc_; + delete electrostatic_; + delete maw_; } void InteractionManager::initialize() { - + + if (initialized_) return; + ForceField* forceField_ = info_->getForceField(); lj_->setForceField(forceField_); @@ -109,7 +123,7 @@ namespace OpenMD { bool vdwExplicit = false; bool metExplicit = false; - bool hbExplicit = false; + // bool hbExplicit = false; key = make_pair(atype1, atype2); @@ -302,10 +316,6 @@ namespace OpenMD { eam_->setCutoffRadius(rcut); } - void InteractionManager::setSwitchingRadius(RealType rswitch) { - electrostatic_->setSwitchingRadius(rswitch); - } - void InteractionManager::doPrePair(InteractionData idat){ if (!initialized_) initialize(); @@ -379,7 +389,7 @@ namespace OpenMD { RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { if (!initialized_) initialize(); - + AtomType* atype = typeMap_[*atid]; pair key = make_pair(atype, atype);