--- branches/development/src/nonbonded/InteractionManager.cpp 2010/12/28 21:47:55 1530 +++ branches/development/src/nonbonded/InteractionManager.cpp 2010/12/29 19:59:21 1532 @@ -58,6 +58,7 @@ namespace OpenMD { EAM* InteractionManager::eam_ = new EAM(); SC* InteractionManager::sc_ = new SC(); Electrostatic* InteractionManager::electrostatic_ = new Electrostatic(); + MAW* InteractionManager::maw_ = new MAW(); SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction(); InteractionManager* InteractionManager::Instance() { @@ -76,6 +77,7 @@ namespace OpenMD { sc_->setForceField(forceField_); morse_->setForceField(forceField_); electrostatic_->setForceField(forceField_); + maw_->setForceField(forceField_); ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); // Force fields can set options on how to scale van der Waals and electrostatic @@ -231,6 +233,27 @@ namespace OpenMD { interactions_[key].insert(sc_); metExplicit = true; } + + if (nbiType->isMAW()) { + if (vdwExplicit) { + sprintf( painCave.errMsg, + "InteractionManager::initialize found more than one explicit\n" + "\tvan der Waals interaction for atom types %s - %s\n", + atype1->getName().c_str(), atype2->getName().c_str()); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + // We found an explicit MAW interaction. + // override all other vdw entries for this pair of atom types: + set::iterator it; + for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) { + InteractionFamily ifam = (*it)->getFamily(); + if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); + } + interactions_[key].insert(maw_); + vdwExplicit = true; + } } }