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root/OpenMD/branches/development/src/nonbonded/EAM.hpp
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Comparing branches/development/src/nonbonded/EAM.hpp (file contents):
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1586 by gezelter, Tue Jun 21 06:34:35 2011 UTC

# Line 75 | Line 75 | namespace OpenMD {
75      void setForceField(ForceField *ff) {forceField_ = ff;};
76      void addType(AtomType* atomType);
77      void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
78 <    void calcDensity(DensityData ddat);
79 <    void calcFunctional(FunctionalData fdat);
80 <    void calcForce(InteractionData idat);
78 >    void calcDensity(InteractionData &idat);
79 >    void calcFunctional(SelfData &sdat);
80 >    void calcForce(InteractionData &idat);
81      virtual string getName() { return name_; }
82 <    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
82 >    virtual RealType getSuggestedCutoffRadius(pair<AtomType*,AtomType*> atypes);
83 >    void setCutoffRadius( RealType rCut );
84  
85 +
86    private:
87      void initialize();  
88      EAMParam getEAMParam(AtomType* atomType);
# Line 91 | Line 93 | namespace OpenMD {
93      CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
94      
95      bool initialized_;
96 +    bool haveCutoffRadius_;
97      std::map<int, AtomType*> EAMlist;
98      std::map<AtomType*, EAMAtomData> EAMMap;
99      std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap;

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