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root/OpenMD/trunk/src/integrators/LDForceManager.hpp
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Comparing trunk/src/integrators/LDForceManager.hpp (file contents):
Revision 906 by tim, Fri Mar 17 23:20:35 2006 UTC vs.
Revision 1126 by gezelter, Fri Apr 6 21:53:43 2007 UTC

# Line 45 | Line 45
45   #include "brains/ForceManager.hpp"
46   #include "primitives/Molecule.hpp"
47   #include "math/SeqRandNumGen.hpp"
48 + #include "hydrodynamics/Shape.hpp"
49 + #include "integrators/Velocitizer.hpp"
50  
51   namespace oopse {
52 <
53 <
54 < struct HydroProp{
55 <    Vector3d cor;
56 <    Mat3x3d Xirtt;
57 <    Mat3x3d Xirrt; //Xirrt == Xirtr
56 <    Mat3x3d Xirtr;
57 <    Mat3x3d Xirrr;
58 <    Mat6x6d S;
59 < };
60 <
52 >  
53 >  struct SDShape{
54 >    StuntDouble* sd;
55 >    Shape* shape;
56 >  };
57 >    
58    /**
59     * @class LDForceManager
60 <   * Force manager for Lagevin Dynamics applying friction and random forces as well as torques.
60 >   * Force manager for Lagevin Dynamics applying friction and random
61 >   * forces as well as torques.
62     */
63 < class LDForceManager : public ForceManager{
64 <
63 >  class LDForceManager : public ForceManager{
64 >    
65    public:
66      LDForceManager(SimInfo * info);
67 <
67 >    
68    protected:
69 <    virtual void postCalculation();
70 <
69 >    virtual void postCalculation(bool needStress);
70 >    
71    private:
72 <    std::map<std::string, HydroProp> parseFrictionFile(const std::string& filename);    
73 <    void genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, double variance);
74 <    std::vector<HydroProp> hydroProps_;
72 >    std::map<std::string, HydroProp*> parseFrictionFile(const std::string& filename);    
73 >    void genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance);
74 >    std::vector<HydroProp*> hydroProps_;
75      SeqRandNumGen randNumGen_;    
76 <    double variance_;
77 < };
78 <
76 >    RealType variance_;
77 >    RealType langevinBufferRadius_;
78 >    RealType frozenBufferRadius_;
79 >    bool sphericalBoundaryConditions_;
80 >    Globals* simParams;
81 >    Velocitizer* veloMunge;
82 >  };
83 >  
84   } //end namespace oopse
85   #endif //BRAINS_FORCEMANAGER_HPP
86  

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