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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1161 by tim, Tue May 11 21:44:05 2004 UTC vs.
Revision 1198 by tim, Thu May 27 00:48:12 2004 UTC

# Line 13 | Line 13
13   #include "Thermo.hpp"
14   #include "ReadWrite.hpp"
15   #include "ZConsWriter.hpp"
16 + #include "Restraints.hpp"
17  
18   using namespace std;
19   const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
# Line 486 | Line 487 | template<typename T> class ZConstraint : public T { (p
487    
488    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
489    friend class ForceSubtractionPolicy;
489 –
490 – };
491 –
492 – /*
493 – template<typename T> class SingleZConstrain : public T{
494 –
495 –
496 – };
497 – */
498 –
499 – template<typename T> class NonEquMD : public T {
500 –  public:
501 –    
502 –
503 –
504 – };
505 –
506 –
507 – //
508 – template<typename T> class SingleZConstraint : public T{
509 –  public:
510 –    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
511 –    ~SingleZConstraint();
512 –    
513 –    bool stopIntegrator();
514 –    
515 –  protected:
516 –    
517 – };
490  
519 – //Steered Molecular Dynamics, curret implement only support one steered molecule
520 – template<typename T> class SMD : public T{
521 –  public:
522 –    SMD( SimInfo *theInfo, ForceFields* the_ff);
523 –    ~SMD();
524 –  
525 –    virtual void integrate();
526 –    virtual void calcForce( int calcPot, int calcStress );  
527 –    bool stopIntegrator();
528 –  private:
529 –    
491   };
492  
532 – //By using state pattern, Coordinate Drive is responsible for switching back and forth between
533 – //Driven Molecular Dynamics and ZConstraint Method.
534 – template<typename T> class CoordinateDriver : public T {
535 –  public:
536 –    typedef T ParentIntegrator;
537 –
538 –    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
539 –    ~CoordinateDriver();
540 –    
541 –    virtual void integrate();
542 –
543 –  private:    
544 –    BaseIntegrator* zconsIntegrator;
545 –    BaseIntegrator* drivenIntegrator;
546 –    
547 – };
548 –
493   #endif

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