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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1248 by tim, Fri Jun 4 19:30:05 2004 UTC vs.
Revision 1330 by gezelter, Fri Jul 16 16:29:44 2004 UTC

# Line 22 | Line 22 | const double tol = 1.0e-6;
22   const int maxIteration = 300;
23   const double tol = 1.0e-6;
24  
25 < class RattleFramework;
25 > class VelVerletConsFramework;
26   template<typename T = BaseIntegrator> class Integrator : public T {
27  
28   public:
# Line 65 | Line 65 | template<typename T = BaseIntegrator> class Integrator
65    Molecule* molecules;
66    int nMols;
67  
68 <  RattleFramework* rattle;
68 >  VelVerletConsFramework* consFramework;
69  
70    //int isConstrained; // boolean to know whether the systems contains constraints.
71    //int nConstrained;  // counter for number of constraints
# Line 91 | Line 91 | typedef Integrator<BaseIntegrator> RealIntegrator;
91   typedef Integrator<BaseIntegrator> RealIntegrator;
92  
93   // ansi instantiation
94 < //template class Integrator<BaseIntegrator>;
94 > // template class Integrator<BaseIntegrator>;
95  
96 +
97   template<typename T> class NVE : public T {
98  
99   public:
# Line 492 | Line 493 | template<typename T> class ZConstraint : public T { (p
493  
494   };
495  
496 +
497 + //Sympletic quaternion Scheme Integrator
498 + //Reference:
499 + // T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna
500 + //Symplectic quaternion Scheme for biophysical molecular dynamics
501 + //116(20), 8649, J. Chem. Phys. (2002)
502 + template<typename T> class SQSIntegrator : public T{
503 +  public:
504 +    virtual void moveA();
505 +    virtual void moveB();
506 +  protected:
507 +    void freeRotor();
508 +    void rotate(int k, double dt);
509 +    
510 + };
511   #endif

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