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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1187 by chrisfen, Sat May 22 18:16:18 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 45 | Line 46 | template<typename T = BaseIntegrator> class Integrator
46    virtual void calcForce( int calcPot, int calcStress );
47    virtual void thermalize();
48  
49 +  virtual bool stopIntegrator() {return false;}
50 +
51    virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
52  
53    void checkConstraints( void );
# Line 85 | Line 88 | template<typename T> class NVE : public T {
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 455 | 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 484 | Line 491 | template<typename T> class ZConstraint : public T { (p
491   };
492  
493   /*
494 < //Steered Molecular Dynamics
494 > template<typename T> class SingleZConstrain : public T{
495 >
496 >
497 > };
498 > */
499 >
500 > template<typename T> class NonEquMD : public T {
501 >  public:
502 >    
503 >
504 >
505 > };
506 >
507 >
508 > //
509 > template<typename T> class SingleZConstraint : public T{
510 >  public:
511 >    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
512 >    ~SingleZConstraint();
513 >    
514 >    bool stopIntegrator();
515 >    
516 >  protected:
517 >    
518 > };
519 >
520 > //Steered Molecular Dynamics, curret implement only support one steered molecule
521   template<typename T> class SMD : public T{
522    public:
523      SMD( SimInfo *theInfo, ForceFields* the_ff);
524      ~SMD();
525    
526 <   virtual void integrate();
527 <  virtual void calcForce( int calcPot, int calcStress );  
526 >    virtual void integrate();
527 >    virtual void calcForce( int calcPot, int calcStress );  
528 >    bool stopIntegrator();
529 >  private:
530 >    
531   };
532 < */
532 >
533 > //By using state pattern, Coordinate Drive is responsible for switching back and forth between
534 > //Driven Molecular Dynamics and ZConstraint Method.
535 > template<typename T> class CoordinateDriver : public T {
536 >  public:
537 >    typedef T ParentIntegrator;
538 >
539 >    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
540 >    ~CoordinateDriver();
541 >    
542 >    virtual void integrate();
543 >
544 >  private:    
545 >    BaseIntegrator* zconsIntegrator;
546 >    BaseIntegrator* drivenIntegrator;
547 >    
548 > };
549 >
550   #endif

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