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root/OpenMD/branches/development/src/nonbonded/SHAPES.hpp
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Comparing branches/development/src/nonbonded/SHAPES.hpp (file contents):
Revision 1502 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC

# Line 55 | Line 55 | namespace OpenMD {
55    public:    
56      SHAPES();
57      void setForceField(ForceField *ff) {forceField_ = ff;};
58 <    void addType(AtomType* atomType);
59 <    void calcForce(InteractionData idat);
58 >    virtual void calcForce(InteractionData idat);
59      
60    private:
61      void initialize();
62 <    ShapesParam  getShapesParam(AtomType* atomType);
62 >    void addShape(ShapeAtomType* atomType);
63 >    void addLJ(AtomType* atomType);
64      LJParam  getLJParam(AtomType* atomType);
65      RealType getLJSigma(AtomType* atomType);
66      RealType getLJEpsilon(AtomType* atomType);
67    
68      bool initialized_;
69 <    map<int, AtomType*> ShapesMap;
70 <    map<pair<AtomType*, AtomType*>, SHAPESInteractionData> MixingMap;
69 >    map<int, ShapeAtomType*> ShapesMap;
70 >    map<int, AtomType*> LJMap;  
71 >  
72      ForceField* forceField_;
73      int lMax_;
74      int mMax_;

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