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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 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1825 by gezelter, Wed Jan 9 19:27:52 2013 UTC

# Line 60 | Line 60 | namespace OpenMD {
60    }
61  
62    void InteractionManager::initialize() {
63 <    
63 >
64 >    if (initialized_) return;
65 >
66      ForceField* forceField_ = info_->getForceField();
67      
68      lj_->setForceField(forceField_);
# Line 109 | Line 111 | namespace OpenMD {
111          
112          bool vdwExplicit = false;
113          bool metExplicit = false;
114 <        bool hbExplicit = false;
114 >        // bool hbExplicit = false;
115                        
116          key = make_pair(atype1, atype2);
117          
# Line 302 | Line 304 | namespace OpenMD {
304      eam_->setCutoffRadius(rcut);
305    }
306  
305 –  void InteractionManager::setSwitchingRadius(RealType rswitch) {
306 –    electrostatic_->setSwitchingRadius(rswitch);
307 –  }
308 –  
307    void InteractionManager::doPrePair(InteractionData idat){
308      
309      if (!initialized_) initialize();
# Line 379 | Line 377 | namespace OpenMD {
377  
378    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
379      if (!initialized_) initialize();
380 <    
380 >
381      AtomType* atype = typeMap_[*atid];
382  
383      pair<AtomType*, AtomType*> key = make_pair(atype, atype);

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