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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1108 by tim, Wed Apr 14 15:37:41 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 87 | Line 88 | typedef Integrator<BaseIntegrator> RealIntegrator;
88  
89   typedef Integrator<BaseIntegrator> RealIntegrator;
90  
91 + // ansi instantiation
92 + template class Integrator<BaseIntegrator>;
93 +
94   template<typename T> class NVE : public T {
95  
96   public:
# Line 457 | Line 461 | template<typename T> class ZConstraint : public T { (p
461    vector<double> curZPos;
462  
463    bool usingSMD;
464 +  vector<double> prevCantPos;
465    vector<double> cantPos;
466    vector<double> cantVel;
467  
# Line 482 | Line 487 | template<typename T> class ZConstraint : public T { (p
487    
488    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
489    friend class ForceSubtractionPolicy;
485 –
486 – };
487 –
488 – /*
489 – template<typename T> class SingleZConstrain : public T{
490 –
491 –
492 – };
493 – */
494 –
495 – template<typename T> class NonEquMD : public T {
496 –  public:
497 –    
498 –
499 –
500 – };
501 –
502 –
503 – //
504 – template<typename T> class SingleZConstraint : public T{
505 –  public:
506 –    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
507 –    ~SingleZConstraint();
508 –    
509 –    bool stopIntegrator();
510 –    
511 –  protected:
512 –    
513 – };
490  
515 – //Steered Molecular Dynamics, curret implement only support one steered molecule
516 – template<typename T> class SMD : public T{
517 –  public:
518 –    SMD( SimInfo *theInfo, ForceFields* the_ff);
519 –    ~SMD();
520 –  
521 –    virtual void integrate();
522 –    virtual void calcForce( int calcPot, int calcStress );  
523 –    bool stopIntegrator();
524 –  private:
525 –    
491   };
492  
528 – //By using state pattern, Coordinate Drive is responsible for switching back and forth between
529 – //Driven Molecular Dynamics and ZConstraint Method.
530 – template<typename T> class CoordinateDriver : public T {
531 –  public:
532 –    typedef T ParentIntegrator;
533 –
534 –    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
535 –    ~CoordinateDriver();
536 –    
537 –    virtual void integrate();
538 –
539 –  private:    
540 –    BaseIntegrator* zconsIntegrator;
541 –    BaseIntegrator* drivenIntegrator;
542 –    
543 – };
544 –
493   #endif

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