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root/OpenMD/branches/development/src/integrators/VelocityVerletIntegrator.hpp
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Comparing:
trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents), Revision 1464 by gezelter, Fri Jul 9 19:29:05 2010 UTC vs.
branches/development/src/integrators/VelocityVerletIntegrator.hpp (file contents), Revision 1808 by gezelter, Mon Oct 22 20:42:10 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   /**
44   * @file VelocityVerletIntegrator.hpp
45   * @author tlin
46   * @date 11/08/2004
46 – * @time 13:25am
47   * @version 1.0
48   */
49  
# Line 52 | Line 52
52  
53   #include "integrators/Integrator.hpp"
54   #include "integrators/RotationAlgorithm.hpp"
55 + #include "flucq/FluctuatingChargePropagator.hpp"
56   #include "constraints/Rattle.hpp"
57   #include "utils/ProgressBar.hpp"
58 +
59   namespace OpenMD {
60  
61    /**
# Line 64 | Line 66 | namespace OpenMD {
66    class VelocityVerletIntegrator : public Integrator {
67    public:
68      virtual ~VelocityVerletIntegrator();
67 –
68 –    void setRotationAlgorithm(RotationAlgorithm* algo) {
69 –      if (algo != rotAlgo && rotAlgo != NULL){            
70 –        delete rotAlgo;
71 –      }
72 –            
73 –      rotAlgo = algo;
74 –    }
69          
70    protected:
71  
72      VelocityVerletIntegrator(SimInfo* info);
79 –
73      virtual void doIntegrate();
81 –
74      virtual void initialize();
83 –
75      virtual void preStep();
85 –        
76      virtual void integrateStep();        
87 –
77      virtual void postStep();
89 –
78      virtual void finalize();
91 –
79      virtual void resetIntegrator() {}
80      
94 –    RotationAlgorithm* rotAlgo;
95 –    Rattle* rattle;
81      RealType dt2;
97 –
82      RealType currSample;
83      RealType currStatus;
84      RealType currThermal;
# Line 104 | Line 88 | namespace OpenMD {
88    private:
89          
90      virtual void calcForce();    
107 –        
91      virtual void moveA() = 0;
92 <        
110 <    virtual void moveB() = 0;        
111 <
92 >    virtual void moveB() = 0;
93      virtual RealType calcConservedQuantity() = 0;
113 –
94      virtual DumpWriter* createDumpWriter();
115 –
95      virtual StatWriter* createStatWriter();
96  
97      ProgressBar* progressBar;

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