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root/OpenMD/branches/development/src/nonbonded/LJ.hpp
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Comparing branches/development/src/nonbonded/LJ.hpp (file contents):
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC

# Line 66 | Line 66 | namespace OpenMD {
66      void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
67      RealType getSigma(AtomType* atomType);
68      RealType getEpsilon(AtomType* atomType);
69 <    virtual void calcForce(InteractionData idat);
69 >    virtual void calcForce(InteractionData &idat);
70      virtual string getName() {return name_;}
71 <    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
71 >    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);    
72              
73    private:
74      void initialize();
# Line 82 | Line 82 | namespace OpenMD {
82  
83      map<int, AtomType*> LJMap;
84      map<pair<AtomType*, AtomType*>, LJInteractionData> MixingMap;
85 –    bool shiftedPot_;
86 –    bool shiftedFrc_;
85      ForceField* forceField_;
86      string name_;
87    };

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