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Comparing branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp (file contents):
Revision 1765 by tim, Mon Nov 22 20:55:52 2004 UTC vs.
Revision 1867 by tim, Tue Dec 7 23:08:14 2004 UTC

# Line 43 | Line 43 | class NVT : public VerlocityVerletIntegrator{
43   * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
44   * @todo document
45   */
46 < class NVT : public VerlocityVerletIntegrator{
46 > class NVT : public VelocityVerletIntegrator{
47      public:
48          NVT(SimInfo* info);
49  
# Line 55 | Line 55 | class NVT : public VerlocityVerletIntegrator{
55              maxIterNum_ = maxIter;
56          }
57  
58 <    double getTauThermostat() {
59 <        return tauThermostat_;
60 <    }
61 <    
62 <    void setTauThermostat(double tt) {
63 <        tauThermostat_ = tt;
64 <    }
58 >        double getTauThermostat() {
59 >            return tauThermostat_;
60 >        }
61  
62 <    double getTargetTemp() {
63 <        return targetTemp_;
64 <    }
69 <    
70 <    void setTargetTemp(double tt) {
71 <        targetTemp_ = tt;
72 <    }
62 >        void setTauThermostat(double tt) {
63 >            tauThermostat_ = tt;
64 >        }
65  
66 <    double getChiTolerance() {
67 <        return chiTolerance_;
68 <    }
69 <    
70 <    void setChiTolerance(double tol) {
71 <        chiTolerance_ = tol;
72 <    }
66 >        double getTargetTemp() {
67 >            return targetTemp_;
68 >        }
69 >
70 >        void setTargetTemp(double tt) {
71 >            targetTemp_ = tt;
72 >        }
73 >
74 >        double getChiTolerance() {
75 >            return chiTolerance_;
76 >        }
77 >
78 >        void setChiTolerance(double tol) {
79 >            chiTolerance_ = tol;
80 >        }
81 >
82          
83      protected:
84          virtual void moveA();
85 +
86          virtual void moveB();
87  
88 +        virtual void doUpdate() ;
89 +        
90      private:
91 +        virtual double calcConservedQuantity();              
92 +
93          int maxIterNum_;
94          double targetTemp_;
95          double tauThermostat_;
# Line 93 | Line 99 | Integrator* createNVT(SimInfo* info);
99          std::vector<Vector3d> oldJi_;
100   };
101  
96 – Integrator* createNVT(SimInfo* info);
102  
103   } //end namespace oopse
104  

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