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root/OpenMD/branches/development/src/nonbonded/InteractionManager.cpp
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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1655 by gezelter, Fri Jul 8 20:25:32 2011 UTC vs.
Revision 1656 by jmichalk, Tue Oct 11 19:46:51 2011 UTC

# Line 51 | Line 51 | namespace OpenMD {
51      gb_ = new GB();
52      sticky_ = new Sticky();
53      morse_ = new Morse();
54 +    repulsivePower_ = new RepulsivePower();
55      eam_ = new EAM();
56      sc_ = new SC();
57      electrostatic_ = new Electrostatic();
# Line 70 | Line 71 | namespace OpenMD {
71      electrostatic_->setSimInfo(info_);
72      electrostatic_->setForceField(forceField_);
73      maw_->setForceField(forceField_);
74 +    repulsivePower_->setForceField(forceField_);
75  
76      ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes();
77      ForceField::AtomTypeContainer::MapTypeIterator i1, i2;
# Line 176 | Line 178 | namespace OpenMD {
178                if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
179              }
180              interactions_[key].insert(morse_);
181 +            vdwExplicit = true;
182 +          }
183 +
184 +          if (nbiType->isRepulsivePower()) {
185 +            if (vdwExplicit) {
186 +              sprintf( painCave.errMsg,
187 +                       "InteractionManager::initialize found more than one "
188 +                       "explicit \n"
189 +                       "\tvan der Waals interaction for atom types %s - %s\n",
190 +                       atype1->getName().c_str(), atype2->getName().c_str());
191 +              painCave.severity = OPENMD_ERROR;
192 +              painCave.isFatal = 1;
193 +              simError();
194 +            }
195 +            // We found an explicit RepulsivePower interaction.  
196 +            // override all other vdw entries for this pair of atom types:
197 +            set<NonBondedInteraction*>::iterator it;
198 +            for (it = interactions_[key].begin();
199 +                 it != interactions_[key].end(); ++it) {
200 +              InteractionFamily ifam = (*it)->getFamily();
201 +              if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it);
202 +            }
203 +            interactions_[key].insert(repulsivePower_);
204              vdwExplicit = true;
205            }
206            
207 +          
208            if (nbiType->isEAM()) {
209              // We found an explicit EAM interaction.  
210              // override all other metallic entries for this pair of atom types:

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