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root/OpenMD/branches/development/src/nonbonded/Morse.hpp
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Comparing branches/development/src/nonbonded/Morse.hpp (file contents):
Revision 1663 by gezelter, Thu Jun 16 22:00:08 2011 UTC vs.
Revision 1664 by gezelter, Tue Nov 22 14:37:41 2011 UTC

# Line 44 | Line 44
44  
45   #include "nonbonded/NonBondedInteraction.hpp"
46   #include "types/AtomType.hpp"
47 + #include "types/MorseInteractionType.hpp"
48   #include "UseTheForce/ForceField.hpp"
49   #include "math/Vector3.hpp"
50  
51   using namespace std;
52   namespace OpenMD {
53  
53 –  enum MorseInteractionType {
54 –    shiftedMorse,
55 –    repulsiveMorse,
56 –  };
57 –
54    struct MorseInteractionData {
55      RealType De;
56      RealType Re;
57      RealType beta;
58 <    MorseInteractionType interactionType;
58 >    MorseType variant;
59    };
60  
61    class Morse : public VanDerWaalsInteraction {
# Line 67 | Line 63 | namespace OpenMD {
63    public:    
64      Morse();
65      void setForceField(ForceField *ff) {forceField_ = ff;};
66 <    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType De, RealType Re, RealType beta, MorseInteractionType mit);
66 >    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType De, RealType Re, RealType beta, MorseType mt);
67      virtual void calcForce(InteractionData &idat);
68      virtual string getName() {return name_;}
69      virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);
# Line 77 | Line 73 | namespace OpenMD {
73      bool initialized_;
74      map<pair<AtomType*, AtomType*>, MorseInteractionData> MixingMap;
75      ForceField* forceField_;    
80 –    map<string, MorseInteractionType> stringToEnumMap_;
76      string name_;
77  
78    };

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