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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 1237 by gezelter, Fri Apr 18 16:55:15 2008 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 +    
68 +    int getMaxIterationNumber() {
69 +      return maxIterNum_;
70 +    }
71 +        
72 +    void setMaxIterationNumber(int maxIter) {
73 +      maxIterNum_ = maxIter;
74 +    }
75  
76 <  protected:
77 <    virtual void postCalculation();
76 >    RealType getForceTolerance() {
77 >      return forceTolerance_;
78 >    }
79  
80 +    void setForceTolerance(RealType tol) {
81 +      forceTolerance_ = tol;
82 +    }
83 +
84 +    RealType getDt2() {
85 +      return dt2_;
86 +    }
87 +
88 +    void setDt2(RealType dt2) {
89 +      dt2_ = dt2;
90 +    }
91 +
92 +
93 +  protected:
94 +    virtual void postCalculation(bool needStress);
95 +    
96    private:
97 <    std::map<std::string, HydroProp> parseFrictionFile(const std::string& filename);    
98 <    void genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, double variance);
99 <    std::vector<HydroProp> hydroProps_;
97 >    std::map<std::string, HydroProp*> parseFrictionFile(const std::string& filename);    
98 >    void genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance);
99 >    std::vector<HydroProp*> hydroProps_;
100      SeqRandNumGen randNumGen_;    
101 <    double variance_;
102 < };
103 <
101 >    RealType variance_;
102 >    RealType langevinBufferRadius_;
103 >    RealType frozenBufferRadius_;
104 >    bool sphericalBoundaryConditions_;
105 >    Globals* simParams;
106 >    Velocitizer* veloMunge;
107 >    // convergence parameters:
108 >    int maxIterNum_;
109 >    RealType forceTolerance_;
110 >    RealType dt2_;
111 >  };
112 >  
113   } //end namespace oopse
114   #endif //BRAINS_FORCEMANAGER_HPP
115  

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