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Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1755 by gezelter, Thu Jun 14 01:58:35 2012 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 59 | Line 59 | namespace OpenMD {
59      maw_ = new MAW();
60    }
61  
62 +  InteractionManager::~InteractionManager() {
63 +    delete lj_;
64 +    delete gb_;
65 +    delete sticky_;
66 +    delete morse_;
67 +    delete repulsivePower_;
68 +    delete eam_;
69 +    delete sc_;
70 +    delete electrostatic_;
71 +    delete maw_;
72 +  }
73 +
74    void InteractionManager::initialize() {
75  
76      if (initialized_) return;
# Line 81 | Line 93 | namespace OpenMD {
93      AtomType* atype1;
94      AtomType* atype2;
95      pair<AtomType*, AtomType*> key;
84 –    pair<set<NonBondedInteraction*>::iterator, bool> ret;
96      
97      for (atype1 = atomTypes->beginType(i1); atype1 != NULL;
98           atype1 = atomTypes->nextType(i1)) {
# Line 108 | Line 119 | namespace OpenMD {
119  
120        for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) {        
121          atype2 = (*it2).second;
122 <        
112 <        bool vdwExplicit = false;
113 <        bool metExplicit = false;
114 <        bool hbExplicit = false;
115 <                      
122 >                              
123          key = make_pair(atype1, atype2);
124          
125          if (atype1->isLennardJones() && atype2->isLennardJones()) {
# Line 146 | Line 153 | namespace OpenMD {
153          NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName());
154          
155          if (nbiType != NULL) {
156 +
157 +          bool vdwExplicit = false;
158 +          bool metExplicit = false;
159 +          // bool hbExplicit = false;
160  
161            if (nbiType->isLennardJones()) {
162              // We found an explicit Lennard-Jones interaction.  
# Line 304 | Line 315 | namespace OpenMD {
315      eam_->setCutoffRadius(rcut);
316    }
317  
307 –  void InteractionManager::setSwitchingRadius(RealType rswitch) {
308 –    electrostatic_->setSwitchingRadius(rswitch);
309 –  }
310 –  
318    void InteractionManager::doPrePair(InteractionData idat){
319      
320      if (!initialized_) initialize();

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