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root/group/branches/new_design/OOPSE-2.0/src/types/DirectionalAtomType.hpp
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Comparing branches/new_design/OOPSE-2.0/src/types/DirectionalAtomType.hpp (file contents):
Revision 1812 by tim, Tue Nov 23 06:03:47 2004 UTC vs.
Revision 1813 by tim, Wed Dec 1 17:38:32 2004 UTC

# Line 5 | Line 5 | namespace oopse {
5   #include "math/SquareMatrix3.hpp"
6  
7   namespace oopse {
8 –  /**
9 –   * @class DirectionalAtomType
10 –   *
11 –   * DirectionalAtomType is what OOPSE looks to for unchanging data
12 –   * about a directional atoms.
13 –   */
14 –  class DirectionalAtomType : public AtomType {
15 –    
16 –  public:
17 –    
18 –    DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
8  
9 <    Mat3x3d getI() {return I;}
10 <    void    setI(Mat3x3d theI) {I = theI;}
9 > /**
10 > * @class DirectionalAtomType
11 > *
12 > * DirectionalAtomType is what OOPSE looks to for unchanging data
13 > * about a directional atoms.
14 > */
15 > class DirectionalAtomType : public AtomType {
16  
17 <    void    setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; }
17 >    public:
18  
19 <    void    setGayBerne() { atp.is_GayBerne = 1; }
19 >        DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
20  
21 <    void    setSticky() { atp.is_Sticky = 1; }
21 >        Mat3x3d getI() {return I;}
22  
23 <    void    setShape() { atp.is_Shape = 1;}
23 >        void    setI(Mat3x3d theI) {I = theI;}
24  
25 <    virtual void complete();
26 <    
27 <  private:
34 <    
35 <    Mat3x3d I;
36 <    
37 <  };
25 >        RotMat3x3d getElectroBodyFrame() {
26 >            return electroBodyFrame_;
27 >        }
28  
29 +        void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
30 +            electroBodyFrame_ =electroBodyFrame;
31 +        }
32  
33 <  struct StickyParam {
41 <    double w0;
42 <    double v0;
43 <    double v0p;
44 <    double rl;
45 <    double ru;
46 <    double rlp;
47 <    double rup;
48 <  };
33 >        void    setDipole() { atp.is_Dipole = 1; }
34  
35 <  typedef SimpleTypeData<StickyParam> StickyParamGenericData;
35 >        void setQuadrupole() { atp.is_Quadrupole = 1; }
36 >
37 >        void    setGayBerne() { atp.is_GayBerne = 1; }
38 >
39 >        void    setSticky() { atp.is_Sticky = 1; }
40 >
41 >        void    setShape() { atp.is_Shape = 1;}
42 >
43 >        virtual void complete();
44 >
45 >    private:
46 >
47 >        Mat3x3d I;
48 >        RotMat3x3d electroBodyFrame_;
49 > };
50 >
51 >
52 > struct StickyParam {
53 > double w0;
54 > double v0;
55 > double v0p;
56 > double rl;
57 > double ru;
58 > double rlp;
59 > double rup;
60 > };
61 >
62 > typedef SimpleTypeData<StickyParam> StickyParamGenericData;
63 >
64 > typedef SimpleTypeData<Vector3d> Vector3dGenericData;
65 >  
66   }
67   #endif

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