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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 1180 by chrisfen, Thu May 20 20:24:07 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 81 | Line 84 | template<typename T = BaseIntegrator> class Integrator
84    StatWriter*  statOut;
85    DumpWriter*  dumpOut;
86  
87 +  int i; // just an int
88   };
89  
90   typedef Integrator<BaseIntegrator> RealIntegrator;
91 +
92 + // ansi instantiation
93 + template class Integrator<BaseIntegrator>;
94  
95   template<typename T> class NVE : public T {
96  
# Line 455 | Line 462 | template<typename T> class ZConstraint : public T { (p
462    vector<double> curZPos;
463  
464    bool usingSMD;
465 +  vector<double> prevCantPos;
466    vector<double> cantPos;
467    vector<double> cantVel;
468  
# Line 484 | Line 492 | template<typename T> class ZConstraint : public T { (p
492   };
493  
494   /*
495 < //Steered Molecular Dynamics
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 > };
520 >
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 );  
527 >    virtual void integrate();
528 >    virtual void calcForce( int calcPot, int calcStress );  
529 >    bool stopIntegrator();
530 >  private:
531 >    
532   };
533 < */
533 >
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 >
551   #endif

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