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 ); |
486 |
|
}; |
487 |
|
|
488 |
|
/* |
489 |
< |
//Steered Molecular Dynamics |
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 |
> |
}; |
514 |
> |
|
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 ); |
521 |
> |
virtual void integrate(); |
522 |
> |
virtual void calcForce( int calcPot, int calcStress ); |
523 |
> |
bool stopIntegrator(); |
524 |
> |
private: |
525 |
> |
|
526 |
|
}; |
527 |
< |
*/ |
527 |
> |
|
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 |
> |
|
545 |
|
#endif |