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root/OpenMD/trunk/src/integrators/LDForceManager.hpp
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Comparing trunk/src/integrators/LDForceManager.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1237 by gezelter, Fri Apr 18 16:55:15 2008 UTC

# Line 46 | Line 46
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    
# Line 53 | Line 54 | namespace oopse {
54      StuntDouble* sd;
55      Shape* shape;
56    };
57 <  
57 <  struct HydroProp{
58 <    Vector3d cor;
59 <    Mat3x3d Xirtt;
60 <    Mat3x3d Xirrt; //Xirrt == Xirtr
61 <    Mat3x3d Xirtr;
62 <    Mat3x3d Xirrr;
63 <    Mat6x6d S;
64 <  };
65 <  
57 >    
58    /**
59     * @class LDForceManager
60     * Force manager for Lagevin Dynamics applying friction and random
# Line 73 | Line 65 | namespace oopse {
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 +    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();
94 >    virtual void postCalculation(bool needStress);
95      
96    private:
97 <    std::map<std::string, HydroProp> parseFrictionFile(const std::string& filename);    
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_;
99 >    std::vector<HydroProp*> hydroProps_;
100      SeqRandNumGen randNumGen_;    
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

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