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root/OpenMD/trunk/src/integrators/NVT.hpp
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Comparing trunk/src/integrators/NVT.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 39 | Line 39
39   * such damages.
40   */
41  
42 < /**
43 <  * @file NVT.hpp
44 <  * @author tlin
45 <  * @date 11/19/2004
46 <  * @time 13:25am
47 <  * @version 1.0
48 <  */
42 > /**
43 > * @file NVT.hpp
44 > * @author tlin
45 > * @date 11/19/2004
46 > * @time 13:25am
47 > * @version 1.0
48 > */
49  
50   #ifndef INTEGRATOR_NVT_HPP
51   #define INTEGRATOR_NVT_HPP
# Line 54 | Line 54 | namespace oopse {
54  
55   namespace oopse {
56  
57 < /**
58 < * @class NVT NVT.hpp "integrators/NVT.hpp"
59 < * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
60 < * @todo document
61 < */
62 < class NVT : public VelocityVerletIntegrator{
63 <    public:
64 <        NVT(SimInfo* info);
57 >  /**
58 >   * @class NVT NVT.hpp "integrators/NVT.hpp"
59 >   * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
60 >   * @todo document
61 >   */
62 >  class NVT : public VelocityVerletIntegrator{
63 >  public:
64 >    NVT(SimInfo* info);
65  
66 <        int getMaxIterationNumber() {
67 <            return maxIterNum_;
68 <        }
66 >    int getMaxIterationNumber() {
67 >      return maxIterNum_;
68 >    }
69          
70 <        void setMaxIterationNumber(int maxIter) {
71 <            maxIterNum_ = maxIter;
72 <        }
70 >    void setMaxIterationNumber(int maxIter) {
71 >      maxIterNum_ = maxIter;
72 >    }
73  
74 <        double getTauThermostat() {
75 <            return tauThermostat_;
76 <        }
74 >    RealType getTauThermostat() {
75 >      return tauThermostat_;
76 >    }
77  
78 <        void setTauThermostat(double tt) {
79 <            tauThermostat_ = tt;
80 <        }
78 >    void setTauThermostat(RealType tt) {
79 >      tauThermostat_ = tt;
80 >    }
81  
82 <        double getTargetTemp() {
83 <            return targetTemp_;
84 <        }
82 >    RealType getTargetTemp() {
83 >      return targetTemp_;
84 >    }
85  
86 <        void setTargetTemp(double tt) {
87 <            targetTemp_ = tt;
88 <        }
86 >    void setTargetTemp(RealType tt) {
87 >      targetTemp_ = tt;
88 >    }
89  
90 <        double getChiTolerance() {
91 <            return chiTolerance_;
92 <        }
90 >    RealType getChiTolerance() {
91 >      return chiTolerance_;
92 >    }
93  
94 <        void setChiTolerance(double tol) {
95 <            chiTolerance_ = tol;
96 <        }
94 >    void setChiTolerance(RealType tol) {
95 >      chiTolerance_ = tol;
96 >    }
97  
98          
99 <    protected:
100 <        virtual void moveA();
99 >  protected:
100 >    virtual void moveA();
101  
102 <        virtual void moveB();
102 >    virtual void moveB();
103  
104 <        virtual void doUpdate() ;
105 <        
106 <    private:
107 <        virtual double calcConservedQuantity();              
104 >    virtual void doUpdate() ;
105  
106 <        int maxIterNum_;
107 <        double targetTemp_;
108 <        double tauThermostat_;
109 <        double chiTolerance_;
106 >    virtual void resetIntegrator();
107 >    
108 >  private:
109 >    virtual RealType calcConservedQuantity();              
110  
111 <        std::vector<Vector3d> oldVel_;
112 <        std::vector<Vector3d> oldJi_;
113 < };
111 >    int maxIterNum_;
112 >    RealType targetTemp_;
113 >    RealType tauThermostat_;
114 >    RealType chiTolerance_;
115  
116 +    std::vector<Vector3d> oldVel_;
117 +    std::vector<Vector3d> oldJi_;
118 +  };
119  
120 +
121   } //end namespace oopse
122  
123   #endif //INTEGRATOR_NVT_HPP

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