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root/OpenMD/trunk/src/integrators/VelocityVerletIntegrator.hpp
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Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 1781 by gezelter, Fri Jul 9 19:29:05 2010 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 52 | Line 53
53  
54   #include "integrators/Integrator.hpp"
55   #include "integrators/RotationAlgorithm.hpp"
56 + #include "flucq/FluctuatingChargePropagator.hpp"
57   #include "constraints/Rattle.hpp"
58   #include "utils/ProgressBar.hpp"
59 +
60   namespace OpenMD {
61  
62    /**
# Line 64 | Line 67 | namespace OpenMD {
67    class VelocityVerletIntegrator : public Integrator {
68    public:
69      virtual ~VelocityVerletIntegrator();
67 –
68 –    void setRotationAlgorithm(RotationAlgorithm* algo) {
69 –      if (algo != rotAlgo && rotAlgo != NULL){            
70 –        delete rotAlgo;
71 –      }
72 –            
73 –      rotAlgo = algo;
74 –    }
70          
71    protected:
72  
73      VelocityVerletIntegrator(SimInfo* info);
79 –
74      virtual void doIntegrate();
81 –
75      virtual void initialize();
83 –
76      virtual void preStep();
85 –        
77      virtual void integrateStep();        
87 –
78      virtual void postStep();
89 –
79      virtual void finalize();
91 –
80      virtual void resetIntegrator() {}
81      
94 –    RotationAlgorithm* rotAlgo;
95 –    Rattle* rattle;
82      RealType dt2;
97 –
83      RealType currSample;
84      RealType currStatus;
85      RealType currThermal;
# Line 104 | Line 89 | namespace OpenMD {
89    private:
90          
91      virtual void calcForce();    
107 –        
92      virtual void moveA() = 0;
93 <        
110 <    virtual void moveB() = 0;        
111 <
93 >    virtual void moveB() = 0;
94      virtual RealType calcConservedQuantity() = 0;
113 –
95      virtual DumpWriter* createDumpWriter();
115 –
96      virtual StatWriter* createStatWriter();
97  
98      ProgressBar* progressBar;

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