--- branches/development/src/nonbonded/InteractionManager.cpp 2011/07/08 20:25:32 1587 +++ branches/development/src/nonbonded/InteractionManager.cpp 2011/10/11 19:46:51 1656 @@ -51,6 +51,7 @@ namespace OpenMD { gb_ = new GB(); sticky_ = new Sticky(); morse_ = new Morse(); + repulsivePower_ = new RepulsivePower(); eam_ = new EAM(); sc_ = new SC(); electrostatic_ = new Electrostatic(); @@ -70,6 +71,7 @@ namespace OpenMD { electrostatic_->setSimInfo(info_); electrostatic_->setForceField(forceField_); maw_->setForceField(forceField_); + repulsivePower_->setForceField(forceField_); ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes(); ForceField::AtomTypeContainer::MapTypeIterator i1, i2; @@ -176,9 +178,33 @@ namespace OpenMD { if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); } interactions_[key].insert(morse_); + vdwExplicit = true; + } + + if (nbiType->isRepulsivePower()) { + 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 RepulsivePower 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(repulsivePower_); vdwExplicit = true; } + if (nbiType->isEAM()) { // We found an explicit EAM interaction. // override all other metallic entries for this pair of atom types: