| 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 ); |
| 457 |
|
vector<double> curZPos; |
| 458 |
|
|
| 459 |
|
bool usingSMD; |
| 460 |
+ |
vector<double> prevCantPos; |
| 461 |
|
vector<double> cantPos; |
| 462 |
|
vector<double> cantVel; |
| 463 |
|
|
| 487 |
|
}; |
| 488 |
|
|
| 489 |
|
/* |
| 490 |
< |
//Steered Molecular Dynamics |
| 490 |
> |
template<typename T> class SingleZConstrain : public T{ |
| 491 |
> |
|
| 492 |
> |
|
| 493 |
> |
}; |
| 494 |
> |
*/ |
| 495 |
> |
|
| 496 |
> |
template<typename T> class NonEquMD : public T { |
| 497 |
> |
public: |
| 498 |
> |
|
| 499 |
> |
|
| 500 |
> |
|
| 501 |
> |
}; |
| 502 |
> |
|
| 503 |
> |
|
| 504 |
> |
// |
| 505 |
> |
template<typename T> class SingleZConstraint : public T{ |
| 506 |
> |
public: |
| 507 |
> |
SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff); |
| 508 |
> |
~SingleZConstraint(); |
| 509 |
> |
|
| 510 |
> |
bool stopIntegrator(); |
| 511 |
> |
|
| 512 |
> |
protected: |
| 513 |
> |
|
| 514 |
> |
}; |
| 515 |
> |
|
| 516 |
> |
//Steered Molecular Dynamics, curret implement only support one steered molecule |
| 517 |
|
template<typename T> class SMD : public T{ |
| 518 |
|
public: |
| 519 |
|
SMD( SimInfo *theInfo, ForceFields* the_ff); |
| 520 |
|
~SMD(); |
| 521 |
|
|
| 522 |
< |
virtual void integrate(); |
| 523 |
< |
virtual void calcForce( int calcPot, int calcStress ); |
| 522 |
> |
virtual void integrate(); |
| 523 |
> |
virtual void calcForce( int calcPot, int calcStress ); |
| 524 |
> |
bool stopIntegrator(); |
| 525 |
> |
private: |
| 526 |
> |
|
| 527 |
|
}; |
| 528 |
< |
*/ |
| 528 |
> |
|
| 529 |
> |
//By using state pattern, Coordinate Drive is responsible for switching back and forth between |
| 530 |
> |
//Driven Molecular Dynamics and ZConstraint Method. |
| 531 |
> |
template<typename T> class CoordinateDriver : public T { |
| 532 |
> |
public: |
| 533 |
> |
typedef T ParentIntegrator; |
| 534 |
> |
|
| 535 |
> |
CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*); |
| 536 |
> |
~CoordinateDriver(); |
| 537 |
> |
|
| 538 |
> |
virtual void integrate(); |
| 539 |
> |
|
| 540 |
> |
private: |
| 541 |
> |
BaseIntegrator* zconsIntegrator; |
| 542 |
> |
BaseIntegrator* drivenIntegrator; |
| 543 |
> |
|
| 544 |
> |
}; |
| 545 |
> |
|
| 546 |
|
#endif |
