ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/integrators/VelocityVerletIntegrator.hpp
(Generate patch)

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 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 VelocityVerletIntegrator.hpp
44 <  * @author tlin
45 <  * @date 11/08/2004
46 <  * @time 13:25am
47 <  * @version 1.0
48 <  */
42 > /**
43 > * @file VelocityVerletIntegrator.hpp
44 > * @author tlin
45 > * @date 11/08/2004
46 > * @time 13:25am
47 > * @version 1.0
48 > */
49  
50   #ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
51   #define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
# Line 55 | Line 55 | namespace oopse {
55   #include "constraints/Rattle.hpp"
56   namespace oopse {
57  
58 < /**
59 < * @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
60 < * @brief  Velocity-Verlet Family Integrator
61 < * Template pattern is used in VelocityVerletIntegrator class.
62 < */
63 < class VelocityVerletIntegrator : public Integrator {
64 <    public:
65 <        virtual ~VelocityVerletIntegrator();
58 >  /**
59 >   * @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
60 >   * @brief  Velocity-Verlet Family Integrator
61 >   * Template pattern is used in VelocityVerletIntegrator class.
62 >   */
63 >  class VelocityVerletIntegrator : public Integrator {
64 >  public:
65 >    virtual ~VelocityVerletIntegrator();
66  
67 <        void setRotationAlgorithm(RotationAlgorithm* algo) {
68 <            if (algo != rotAlgo && rotAlgo != NULL){            
69 <                delete rotAlgo;
70 <            }
67 >    void setRotationAlgorithm(RotationAlgorithm* algo) {
68 >      if (algo != rotAlgo && rotAlgo != NULL){            
69 >        delete rotAlgo;
70 >      }
71              
72 <            rotAlgo = algo;
73 <        }
72 >      rotAlgo = algo;
73 >    }
74          
75 <    protected:
75 >  protected:
76  
77 <        VelocityVerletIntegrator(SimInfo* info);
77 >    VelocityVerletIntegrator(SimInfo* info);
78  
79 <        virtual void doIntegrate();
79 >    virtual void doIntegrate();
80  
81 <        virtual void initialize();
81 >    virtual void initialize();
82  
83 <        virtual void preStep();
83 >    virtual void preStep();
84          
85 <        virtual void integrateStep();        
85 >    virtual void integrateStep();        
86  
87 <        virtual void postStep();
87 >    virtual void postStep();
88  
89 <        virtual void finalize();
89 >    virtual void finalize();
90  
91 <        RotationAlgorithm* rotAlgo;
92 <        Rattle* rattle;
93 <        double dt2;
91 >    virtual void resetIntegrator() {}
92 >    
93 >    RotationAlgorithm* rotAlgo;
94 >    Rattle* rattle;
95 >    RealType dt2;
96  
97 <        double currSample;
98 <        double currStatus;
99 <        double currThermal;
97 >    RealType currSample;
98 >    RealType currStatus;
99 >    RealType currThermal;
100 >    RealType currReset;
101 >    RealType currRNEMD;
102          
103 <    private:
103 >  private:
104          
105 <        virtual void calcForce(bool needPotential, bool needStress);    
105 >    virtual void calcForce(bool needPotential, bool needStress);    
106          
107 <        virtual void moveA() = 0;
107 >    virtual void moveA() = 0;
108          
109 <        virtual void moveB() = 0;        
109 >    virtual void moveB() = 0;        
110  
111 <        virtual double calcConservedQuantity() = 0;
111 >    virtual RealType calcConservedQuantity() = 0;
112  
113 <        virtual DumpWriter* createDumpWriter();
113 >    virtual DumpWriter* createDumpWriter();
114  
115 <        virtual StatWriter* createStatWriter();
112 <        
113 <        virtual RestWriter* createRestWriter();
115 >    virtual StatWriter* createStatWriter();
116  
117 < };
117 >  };
118  
119   } //end namespace oopse
120   #endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP

Diff Legend

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