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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC vs.
Revision 1198 by tim, Thu May 27 00:48:12 2004 UTC

# Line 84 | Line 84 | template<typename T = BaseIntegrator> class Integrator
84    StatWriter*  statOut;
85    DumpWriter*  dumpOut;
86  
87 –  int i; // just an int
87   };
88  
89   typedef Integrator<BaseIntegrator> RealIntegrator;
# Line 488 | Line 487 | template<typename T> class ZConstraint : public T { (p
487    
488    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
489    friend class ForceSubtractionPolicy;
491 –
492 – };
493 –
494 – /*
495 – template<typename T> class SingleZConstrain : public T{
496 –
497 –
498 – };
499 – */
500 –
501 – template<typename T> class NonEquMD : public T {
502 –  public:
503 –    
504 –
505 –
506 – };
507 –
508 –
509 – //
510 – template<typename T> class SingleZConstraint : public T{
511 –  public:
512 –    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
513 –    ~SingleZConstraint();
514 –    
515 –    bool stopIntegrator();
516 –    
517 –  protected:
518 –    
519 – };
490  
521 – //Steered Molecular Dynamics, curret implement only support one steered molecule
522 – template<typename T> class SMD : public T{
523 –  public:
524 –    SMD( SimInfo *theInfo, ForceFields* the_ff);
525 –    ~SMD();
526 –  
527 –    virtual void integrate();
528 –    virtual void calcForce( int calcPot, int calcStress );  
529 –    bool stopIntegrator();
530 –  private:
531 –    
491   };
492  
534 – //By using state pattern, Coordinate Drive is responsible for switching back and forth between
535 – //Driven Molecular Dynamics and ZConstraint Method.
536 – template<typename T> class CoordinateDriver : public T {
537 –  public:
538 –    typedef T ParentIntegrator;
539 –
540 –    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
541 –    ~CoordinateDriver();
542 –    
543 –    virtual void integrate();
544 –
545 –  private:    
546 –    BaseIntegrator* zconsIntegrator;
547 –    BaseIntegrator* drivenIntegrator;
548 –    
549 – };
550 –
493   #endif

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