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Comparing branches/development/src/nonbonded/InteractionManager.hpp (file contents):
Revision 1656 by jmichalk, Tue Oct 11 19:46:51 2011 UTC vs.
Revision 1877 by gezelter, Thu Jun 6 15:43:35 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42  
43   #ifndef NONBONDED_INTERACTIONMANAGER_HPP
# Line 59 | Line 60 | namespace OpenMD {
60  
61   namespace OpenMD {
62  
63 +  const static int ELECTROSTATIC_PAIR  = (1 << 0);  
64 +  const static int LJ_PAIR             = (1 << 1);
65 +  const static int EAM_PAIR            = (1 << 2);
66 +  const static int SC_PAIR             = (1 << 3);
67 +  const static int STICKY_PAIR         = (1 << 4);
68 +  const static int GB_PAIR             = (1 << 5);
69 +  const static int MORSE_PAIR          = (1 << 6);
70 +  const static int REPULSIVEPOWER_PAIR = (1 << 7);
71 +  const static int MAW_PAIR            = (1 << 8);
72 +
73    /**
74 <   * @class InteractionManager InteractionManager is responsible for
74 >   * @class InteractionManager
75 >   * InteractionManager is responsible for
76     * keeping track of the non-bonded interactions (C++)
77     */
78    class InteractionManager {
79  
80    public:
81      InteractionManager();
82 <    ~InteractionManager();
82 >    virtual ~InteractionManager();
83      void setSimInfo(SimInfo* info) {info_ = info;}
84      void initialize();
85  
# Line 79 | Line 91 | namespace OpenMD {
91      void doSkipCorrection(InteractionData idat);
92      void doSelfCorrection(SelfData sdat);
93      void setCutoffRadius(RealType rCut);
82 –    void setSwitchingRadius(RealType rSwitch);
94      RealType getSuggestedCutoffRadius(int *atid1);  
95      RealType getSuggestedCutoffRadius(AtomType *atype);
96      
# Line 105 | Line 116 | namespace OpenMD {
116       * natural data structures are a map between the pair, and a set
117       * of non-bonded interactions.
118       */
119 <    map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;    
119 >    map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
120 >    map<pair<AtomType*, AtomType*>, int> iHash_;
121 >
122    };
123   }
124   #endif

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