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root/group/trunk/OOPSE-3.0/src/types/DirectionalAtomType.hpp
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Comparing trunk/OOPSE-3.0/src/types/DirectionalAtomType.hpp (file contents):
Revision 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC vs.
Revision 2228 by chuckv, Tue May 17 04:20:09 2005 UTC

# Line 47 | Line 47 | namespace oopse {
47  
48   namespace oopse {
49  
50 <  /**
51 <   * @class DirectionalAtomType
52 <   *
53 <   * DirectionalAtomType is what OOPSE looks to for unchanging data
54 <   * about a directional atoms.
55 <   */
56 <  class DirectionalAtomType : public AtomType {
50 > /**
51 > * @class DirectionalAtomType
52 > *
53 > * DirectionalAtomType is what OOPSE looks to for unchanging data
54 > * about a directional atoms.
55 > */
56 > class DirectionalAtomType : public AtomType {
57  
58 <  public:
58 >    public:
59  
60 <    DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
60 >        DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
61  
62 <    Mat3x3d getI() {return I;}
62 >        Mat3x3d getI() {return I;}
63  
64 <    void    setI(Mat3x3d theI) {I = theI;}
64 >        void    setI(Mat3x3d theI) {I = theI;}
65  
66 <    RotMat3x3d getElectroBodyFrame() {
67 <      return electroBodyFrame_;
68 <    }
66 >        RotMat3x3d getElectroBodyFrame() {
67 >            return electroBodyFrame_;
68 >        }
69  
70 <    void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
71 <      electroBodyFrame_ =electroBodyFrame;
72 <    }
70 >        void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
71 >            electroBodyFrame_ =electroBodyFrame;
72 >        }
73  
74 <    void setDipole() { atp.is_Dipole = 1; }
75 <    void setSplitDipole() { atp.is_SplitDipole = 1; atp.is_Dipole=1;}
76 <    void setQuadrupole() { atp.is_Quadrupole = 1; }
77 <    void setGayBerne() { atp.is_GayBerne = 1; }
78 <    void setSticky() { atp.is_Sticky = 1; }
79 <    void setStickyPower() { atp.is_StickyPower = 1; }
80 <    void setShape() { atp.is_Shape = 1;}
74 >        void setDipole() { atp.is_Dipole = 1; }
75 >        void setSplitDipole() { atp.is_SplitDipole = 1; atp.is_Dipole=1;}
76 >        void setQuadrupole() { atp.is_Quadrupole = 1; }
77 >        void setGayBerne() { atp.is_GayBerne = 1; }
78 >        void setSticky() { atp.is_Sticky = 1; }
79 >        void setStickyPower() { atp.is_StickyPower = 1; }
80 >        void setShape() { atp.is_Shape = 1;}
81  
82 <    virtual void complete();
82 >        virtual void complete();
83  
84 <  private:
84 >    private:
85  
86 <    Mat3x3d I;
87 <    RotMat3x3d electroBodyFrame_;
88 <  };
86 >        Mat3x3d I;
87 >        RotMat3x3d electroBodyFrame_;
88 > };
89  
90  
91 <  struct StickyParam {
92 <    double w0;
93 <    double v0;
94 <    double v0p;
95 <    double rl;
96 <    double ru;
97 <    double rlp;
98 <    double rup;
99 <  };
91 > struct StickyParam {
92 > double w0;
93 > double v0;
94 > double v0p;
95 > double rl;
96 > double ru;
97 > double rlp;
98 > double rup;
99 > };
100  
101 <  typedef SimpleTypeData<StickyParam> StickyParamGenericData;
101 > struct GayBerneParam{
102 > double GB_sigma;
103 > double GB_eps;
104 > double GB_mu;
105 > double GB_nu;
106 > double GB_eps_ratio;
107 > double GB_12b_ratio;
108 > };
109  
110 <  typedef SimpleTypeData<Vector3d> Vector3dGenericData;
110 > typedef SimpleTypeData<StickyParam> StickyParamGenericData;
111 >
112 > typedef SimpleTypeData<GayBerneParam> GayBerneParamGenericData;
113 >
114 > typedef SimpleTypeData<Vector3d> Vector3dGenericData;
115    
116   }
117   #endif

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