492 |
|
|
493 |
|
}; |
494 |
|
|
495 |
+ |
|
496 |
+ |
//Sympletic quaternion Scheme Integrator |
497 |
+ |
//Reference: |
498 |
+ |
// T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna |
499 |
+ |
//Symplectic quaternion Scheme for biophysical molecular dynamics |
500 |
+ |
//116(20), 8649, J. Chem. Phys. (2002) |
501 |
+ |
template<typename T> class SQSIntegrator : public T{ |
502 |
+ |
public: |
503 |
+ |
virtual void moveA(); |
504 |
+ |
virtual void moveB(); |
505 |
+ |
protected: |
506 |
+ |
void freeRotor(); |
507 |
+ |
void rotate(int k, double dt); |
508 |
+ |
|
509 |
+ |
}; |
510 |
|
#endif |