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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 1868 by gezelter, Tue Apr 30 15:56:54 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 57 | Line 57 | namespace OpenMD {
57      sc_ = new SC();
58      electrostatic_ = new Electrostatic();
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 <    
75 >
76 >    if (initialized_) return;
77 >
78      ForceField* forceField_ = info_->getForceField();
79      
80      lj_->setForceField(forceField_);
# Line 109 | Line 123 | namespace OpenMD {
123          
124          bool vdwExplicit = false;
125          bool metExplicit = false;
126 <        bool hbExplicit = false;
126 >        // bool hbExplicit = false;
127                        
128          key = make_pair(atype1, atype2);
129          
# Line 302 | Line 316 | namespace OpenMD {
316      eam_->setCutoffRadius(rcut);
317    }
318  
305 –  void InteractionManager::setSwitchingRadius(RealType rswitch) {
306 –    electrostatic_->setSwitchingRadius(rswitch);
307 –  }
308 –  
319    void InteractionManager::doPrePair(InteractionData idat){
320      
321      if (!initialized_) initialize();
# Line 379 | Line 389 | namespace OpenMD {
389  
390    RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
391      if (!initialized_) initialize();
392 <    
392 >
393      AtomType* atype = typeMap_[*atid];
394  
395      pair<AtomType*, AtomType*> key = make_pair(atype, atype);

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