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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 1665 by gezelter, Tue Nov 22 20:38:56 2011 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 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 <    
75 >
76 >    if (initialized_) return;
77 >
78      ForceField* forceField_ = info_->getForceField();
79      
80      lj_->setForceField(forceField_);
# Line 85 | Line 99 | namespace OpenMD {
99           atype1 = atomTypes->nextType(i1)) {
100        
101        // add it to the map:
88 –      AtomTypeProperties atp = atype1->getATP();    
102        
103        pair<map<int,AtomType*>::iterator,bool> ret;    
104 <      ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
104 >      ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
105        if (ret.second == false) {
106          sprintf( painCave.errMsg,
107                   "InteractionManager already had a previous entry with ident %d\n",
108 <                 atp.ident);
108 >                 atype1->getIdent());
109          painCave.severity = OPENMD_INFO;
110          painCave.isFatal = 0;
111          simError();                
# Line 110 | 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 303 | Line 316 | namespace OpenMD {
316      eam_->setCutoffRadius(rcut);
317    }
318  
306 –  void InteractionManager::setSwitchingRadius(RealType rswitch) {
307 –    electrostatic_->setSwitchingRadius(rswitch);
308 –  }
309 –  
319    void InteractionManager::doPrePair(InteractionData idat){
320      
321      if (!initialized_) initialize();
# Line 380 | 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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