| 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 |
| 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: |
| 487 |
|
|
| 488 |
|
ForceSubtractionPolicy* forcePolicy; //force subtraction policy |
| 489 |
|
friend class ForceSubtractionPolicy; |
| 486 |
– |
|
| 487 |
– |
}; |
| 488 |
– |
|
| 489 |
– |
/* |
| 490 |
– |
template<typename T> class SingleZConstrain : public T{ |
| 491 |
– |
|
| 492 |
– |
|
| 493 |
– |
}; |
| 494 |
– |
*/ |
| 495 |
– |
|
| 496 |
– |
template<typename T> class NonEquMD : public T { |
| 497 |
– |
public: |
| 498 |
– |
|
| 490 |
|
|
| 500 |
– |
|
| 491 |
|
}; |
| 492 |
|
|
| 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 ); |
| 524 |
– |
bool stopIntegrator(); |
| 525 |
– |
private: |
| 526 |
– |
|
| 527 |
– |
}; |
| 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 |
– |
|
| 493 |
|
#endif |
