ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Integrator.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1161 by tim, Tue May 11 21:44:05 2004 UTC

# Line 45 | Line 45 | template<typename T = BaseIntegrator> class Integrator
45    virtual void calcForce( int calcPot, int calcStress );
46    virtual void thermalize();
47  
48 +  virtual bool stopIntegrator() {return false;}
49 +
50    virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
51  
52    void checkConstraints( void );
# Line 85 | Line 87 | template<typename T> class NVE : public T {
87  
88   typedef Integrator<BaseIntegrator> RealIntegrator;
89  
90 + // ansi instantiation
91 + template class Integrator<BaseIntegrator>;
92 +
93   template<typename T> class NVE : public T {
94  
95   public:
# Line 455 | Line 460 | template<typename T> class ZConstraint : public T { (p
460    vector<double> curZPos;
461  
462    bool usingSMD;
463 +  vector<double> prevCantPos;
464    vector<double> cantPos;
465    vector<double> cantVel;
466  
# Line 484 | Line 490 | template<typename T> class ZConstraint : public T { (p
490   };
491  
492   /*
493 < //Steered Molecular Dynamics
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 > };
518 >
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 );  
525 >    virtual void integrate();
526 >    virtual void calcForce( int calcPot, int calcStress );  
527 >    bool stopIntegrator();
528 >  private:
529 >    
530   };
531 < */
531 >
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 >
549   #endif

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines