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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 1479 by gezelter, Mon Jul 26 19:00:48 2010 UTC

# Line 50 | Line 50 | namespace OpenMD {
50   namespace OpenMD {
51  
52    struct EAMAtomData {
53 <    CubicSpline rho;
54 <    CubicSpline F;
55 <    CubicSpline Z;
53 >    CubicSpline* rho;
54 >    CubicSpline* F;
55 >    CubicSpline* Z;
56      RealType rcut;
57    };
58    
59    struct EAMInteractionData {
60 <    CubicSpline phi;
60 >    CubicSpline* phi;
61      bool explicitlySet;
62    };
63    
# Line 76 | Line 76 | namespace OpenMD {
76      static void addType(AtomType* atomType);
77      static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
78      
79 <    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);
79 >    static void calcDensity(AtomType* at1, AtomType* at2, const RealType rij, RealType &rho_i_at_j, RealType &rho_j_at_i);
80  
81 <    static void calcFunctional(AtomType* at1, const RealType rho, RealType frho, RealType* dfrhodrho);
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);
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);
86 >    static void calc_eam_prepair_rho(int *atid1, int *atid2, RealType *rij,  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 +    static RealType getEAMcut(int *atid1);
91  
92    private:
93      virtual ~EAM() { }
# Line 96 | Line 97 | namespace OpenMD {
97      EAM& operator=(EAM const&) {};
98      static EAM* _instance;
99    
100 <    EAMParam getEAMParam(AtomType* atomType);
101 <    CubicSpline* getZ(AtomType* atomType);
102 <    CubicSpline* getRho(AtomType* atomType);
103 <    CubicSpline* getF(AtomType* atomType);
104 <    CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
100 >    static EAMParam getEAMParam(AtomType* atomType);
101 >    static CubicSpline* getZ(AtomType* atomType);
102 >    static CubicSpline* getRho(AtomType* atomType);
103 >    static CubicSpline* getF(AtomType* atomType);
104 >    static RealType getRcut(AtomType* atomType);
105 >    static CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
106      
107      static bool initialized_;
108      static std::map<int, AtomType*> EAMlist;

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