ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp
(Generate patch)

Comparing branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp (file contents):
Revision 1762 by tim, Fri Nov 19 21:38:22 2004 UTC vs.
Revision 1821 by tim, Thu Dec 2 00:26:23 2004 UTC

# Line 38 | Line 38 | class NVT : public VerlocityVerletIntegrator{
38  
39   namespace oopse {
40  
41 < class NVT : public VerlocityVerletIntegrator{
41 > /**
42 > * @class NVT NVT.hpp "integrators/NVT.hpp"
43 > * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
44 > * @todo document
45 > */
46 > class NVT : public VelocityVerletIntegrator{
47      public:
48          NVT(SimInfo* info);
49  
50 +        int getMaxIterationNumber() {
51 +            return maxIterNum_;
52 +        }
53 +        
54 +        void setMaxIterationNumber(int maxIter) {
55 +            maxIterNum_ = maxIter;
56 +        }
57 +
58 +        double getTauThermostat() {
59 +            return tauThermostat_;
60 +        }
61 +
62 +        void setTauThermostat(double tt) {
63 +            tauThermostat_ = tt;
64 +        }
65 +
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 +        virtual void update() ;
83 +        
84      protected:
85          virtual void moveA();
86          virtual void moveB();
48 – };
87  
88 +    private:
89 +        virtual double calcConservedQuantity();              
90 +
91 +        int maxIterNum_;
92 +        double targetTemp_;
93 +        double tauThermostat_;
94 +        double chiTolerance_;
95 +
96 +        std::vector<Vector3d> oldVel_;
97 +        std::vector<Vector3d> oldJi_;
98 + };
99 +
100   Integrator* createNVT(SimInfo* info);
101  
102   } //end namespace oopse

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines