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root/OpenMD/trunk/src/constraints/ZconstraintForceManager.hpp
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Comparing trunk/src/constraints/ZconstraintForceManager.hpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 49 | Line 49 | namespace oopse {
49   #include "io/ZConsWriter.hpp"
50   namespace oopse {
51  
52 < class ZconstraintForceManager : public ForceManager {
53 <    public:
54 <        ZconstraintForceManager(SimInfo* info);
55 <        ~ZconstraintForceManager();
52 >  class ZconstraintForceManager : public ForceManager {
53 >  public:
54 >    ZconstraintForceManager(SimInfo* info);
55 >    ~ZconstraintForceManager();
56          
57 <        virtual void calcForces(bool needPotential, bool needStress);
57 >    virtual void calcForces(bool needPotential, bool needStress);
58  
59 <        double getZConsTime() { return zconsTime_; }
60 <        std::string getZConsOutput() { return zconsOutput_; }    
59 >    RealType getZConsTime() { return zconsTime_; }
60 >    std::string getZConsOutput() { return zconsOutput_; }    
61  
62 <        void update();
63 <        virtual void init();
64 <    private:
62 >    void update();
63 >    virtual void init();
64 >  private:
65  
66 <        bool isZMol(Molecule* mol);
67 <        void thermalize(void);
66 >    bool isZMol(Molecule* mol);
67 >    void thermalize(void);
68  
69 <        void zeroVelocity();
70 <        void doZconstraintForce();
71 <        void doHarmonic();
72 <        bool checkZConsState();        
73 <        void updateZPos();
74 <        void updateCantPos();
75 <        void calcTotalMassMovingZMols();
76 <        bool haveMovingZMols();
77 <        bool haveFixedZMols();
78 <        double getZTargetPos(int index);        
79 <        double getZFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce) ;
80 <        double getZFOfMovingMols(Molecule* mol, double totalForce) ;
81 <        double getHFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce);
82 <        double getHFOfUnconsMols(Molecule* mol, double totalForce);        
69 >    void zeroVelocity();
70 >    void doZconstraintForce();
71 >    void doHarmonic();
72 >    bool checkZConsState();        
73 >    void updateZPos();
74 >    void updateCantPos();
75 >    void calcTotalMassMovingZMols();
76 >    bool haveMovingZMols();
77 >    bool haveFixedZMols();
78 >    RealType getZTargetPos(int index);        
79 >    RealType getZFOfFixedZMols(Molecule* mol, StuntDouble* sd, RealType totalForce) ;
80 >    RealType getZFOfMovingMols(Molecule* mol, RealType totalForce) ;
81 >    RealType getHFOfFixedZMols(Molecule* mol, StuntDouble* sd, RealType totalForce);
82 >    RealType getHFOfUnconsMols(Molecule* mol, RealType totalForce);        
83  
84 <        std::list<ZconstraintMol> movingZMols_;  /**<   moving zconstraint molecules*/
85 <        std::list<ZconstraintMol> fixedZMols_;      /**< fixed zconstraint molecules*/
86 <        std::vector<Molecule*> unzconsMols_;    /**< free molecules*/
84 >    std::list<ZconstraintMol> movingZMols_;  /**<   moving zconstraint molecules*/
85 >    std::list<ZconstraintMol> fixedZMols_;      /**< fixed zconstraint molecules*/
86 >    std::vector<Molecule*> unzconsMols_;    /**< free molecules*/
87  
88 <        double zconsTime_;
89 <        std::string zconsOutput_;
90 <        double zconsTol_;
91 <        bool usingSMD_;
92 <        double zconsFixingTime_;  
93 <        double zconsGap_;
94 <        bool usingZconsGap_;
95 <        double dt_;
88 >    RealType zconsTime_;
89 >    std::string zconsOutput_;
90 >    RealType zconsTol_;
91 >    bool usingSMD_;
92 >    RealType zconsFixingTime_;  
93 >    RealType zconsGap_;
94 >    bool usingZconsGap_;
95 >    RealType dt_;
96  
97 <        const static int whichDirection = 2;
97 >    const static int whichDirection = 2;
98  
99 <        std::map<int, ZconstraintParam> allZMolIndices_;
99 >    std::map<int, ZconstraintParam> allZMolIndices_;
100  
101 <        Snapshot* currSnapshot_;
102 <        double currZconsTime_;
101 >    Snapshot* currSnapshot_;
102 >    RealType currZconsTime_;
103  
104 <        double totMassMovingZMols_;
105 <        double totMassUnconsMols_;  /**< mass of unconstraint molecules in the whole system (never change) */
104 >    RealType totMassMovingZMols_;
105 >    RealType totMassUnconsMols_;  /**< mass of unconstraint molecules in the whole system (never change) */
106  
107 <        ZConsWriter* fzOut;
108 <        const double infiniteTime;
109 < };
107 >    ZConsWriter* fzOut;
108 >    const RealType infiniteTime;
109 >  };
110  
111   }
112   #endif

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