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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 1478 by gezelter, Fri Jul 23 20:45:40 2010 UTC vs.
Revision 1502 by gezelter, Sat Oct 2 19:53:32 2010 UTC

# Line 42 | Line 42
42   #ifndef NONBONDED_EAM_HPP
43   #define NONBONDED_EAM_HPP
44  
45 + #include "nonbonded/NonBondedInteraction.hpp"
46   #include "types/AtomType.hpp"
47   #include "UseTheForce/ForceField.hpp"
48   #include "math/Vector3.hpp"
# Line 50 | Line 51 | namespace OpenMD {
51   namespace OpenMD {
52  
53    struct EAMAtomData {
54 <    CubicSpline rho;
55 <    CubicSpline F;
56 <    CubicSpline Z;
54 >    CubicSpline* rho;
55 >    CubicSpline* F;
56 >    CubicSpline* Z;
57      RealType rcut;
58    };
59    
60    struct EAMInteractionData {
61 <    CubicSpline phi;
61 >    CubicSpline* phi;
62      bool explicitlySet;
63    };
64    
# Line 67 | Line 68 | namespace OpenMD {
68      eamUnknown
69    };
70    
71 <  class EAM {
71 >  class EAM : public MetallicInteraction {
72      
73    public:    
74 <    static EAM* Instance();
75 <    static void setForceField(ForceField *ff) {forceField_ = ff;};
76 <    static void initialize();
77 <    static void addType(AtomType* atomType);
78 <    static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
79 <    
80 <    static void calcDensity(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, RealType rho_i_at_j, RealType rho_j_at_i);
74 >    EAM();
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);
81 >    virtual string getName() { return name_; }
82  
81 –    static void calcFunctional(AtomType* at1, const RealType rho, RealType frho, RealType* dfrhodrho);
82 –
83 –    static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, Vector3d &f1, const RealType rho1, const RealType rho2, const RealType dfrho1, const RealType dfrho2, RealType fshift1, RealType fshift2);
84 –                          
85 –    // Fortran support routines;
86 –    static void calc_eam_prepair_rho(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType* rho_i_at_j, RealType* rho_j_at_i);
87 –    static void calc_eam_preforce_Frho(int *atid1, RealType* rho, RealType* frho, RealType* dfrhodrho);
88 –    static void do_eam_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2,  RealType *sw, RealType *vpair, RealType *pot, RealType *f1, RealType* rho1, RealType* rho2, RealType* dfrho1, RealType* dfrho2, RealType* fshift1, RealType* fshift2);
89 –    static void setCutoffEAM(RealType *thisRcut);
90 –
83    private:
84 <    virtual ~EAM() { }
93 <    // singleton pattern, prevent reconstruction
94 <    EAM() { }
95 <    EAM(EAM const &) {};
96 <    EAM& operator=(EAM const&) {};
97 <    static EAM* _instance;
98 <  
84 >    void initialize();  
85      EAMParam getEAMParam(AtomType* atomType);
86      CubicSpline* getZ(AtomType* atomType);
87      CubicSpline* getRho(AtomType* atomType);
88      CubicSpline* getF(AtomType* atomType);
89 +    RealType getRcut(AtomType* atomType);
90      CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
91      
92 <    static bool initialized_;
93 <    static std::map<int, AtomType*> EAMlist;
94 <    static std::map<AtomType*, EAMAtomData> EAMMap;
95 <    static std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap;
96 <    static ForceField* forceField_;
97 <    static RealType eamRcut_;
98 <    static EAMMixingMethod mixMeth_;    
92 >    bool initialized_;
93 >    std::map<int, AtomType*> EAMlist;
94 >    std::map<AtomType*, EAMAtomData> EAMMap;
95 >    std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap;
96 >    ForceField* forceField_;
97 >    RealType eamRcut_;
98 >    EAMMixingMethod mixMeth_;    
99 >    string name_;
100      
101    };
102   }

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