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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 1471 by gezelter, Mon Jul 19 18:59:59 2010 UTC vs.
Revision 1483 by gezelter, Tue Jul 27 21:17:31 2010 UTC

# Line 63 | Line 63 | namespace OpenMD {
63      static void initialize();
64      static void addType(AtomType* atomType);
65      static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
66 <    static void calcForce(AtomType* at1, AtomType* at2, Vector3d d, RealType rij, RealType r2, RealType rcut, RealType sw, RealType vdwMult, RealType vpair, RealType pot, Vector3d f1);
67 <
66 >    static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType rcut, const RealType sw, const RealType vdwMult, RealType &vpair, RealType &pot, Vector3d &f1);
67 >    static RealType getSigma(AtomType* atomType);
68 >    static RealType getEpsilon(AtomType* atomType);
69 >    
70      // Fortran support routines;
71      static RealType getSigma(int atid);
72      static RealType getEpsilon(int atid);
# Line 72 | Line 74 | namespace OpenMD {
74      static void setLJDefaultCutoff(RealType *thisRcut, int *sP, int *sF);
75  
76    private:
77 +    virtual ~LJ() { }
78      // singleton pattern, prevent reconstruction
79 <    LJ() {};
79 >    LJ() { }
80      LJ(LJ const &) {};
81      LJ& operator=(LJ const&) {};
82      static LJ* _instance;
83    
84      static LJParam  getLJParam(AtomType* atomType);
82 –    static RealType getSigma(AtomType* atomType);
83 –    static RealType getEpsilon(AtomType* atomType);
84 –    
85      static RealType getSigma(AtomType* atomType1, AtomType* atomType2);
86      static RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
87      
88 <    static void getLJfunc(const RealType r, RealType pot, RealType deriv);
88 >    static void getLJfunc(const RealType r, RealType &pot, RealType &deriv);
89  
90      static bool initialized_;
91      // LJMap will be used for providing access from Fortran.

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