| 14 |
|
#include "ReadWrite.hpp" |
| 15 |
|
#include "ZConsWriter.hpp" |
| 16 |
|
#include "Restraints.hpp" |
| 17 |
+ |
#include "Quaternion.hpp" |
| 18 |
+ |
#include "Mat4x4d.hpp" |
| 19 |
|
|
| 20 |
|
using namespace std; |
| 21 |
|
const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
| 57 |
|
void rotate( int axes1, int axes2, double angle, double j[3], |
| 58 |
|
double A[3][3] ); |
| 59 |
|
|
| 60 |
+ |
void printQuaternion(StuntDouble* sd); |
| 61 |
+ |
Mat4x4d getS(const Quaternion& q); |
| 62 |
+ |
|
| 63 |
|
ForceFields* myFF; |
| 64 |
|
|
| 65 |
|
SimInfo *info; // all the info we'll ever need |
| 96 |
|
typedef Integrator<BaseIntegrator> RealIntegrator; |
| 97 |
|
|
| 98 |
|
// ansi instantiation |
| 99 |
< |
template class Integrator<BaseIntegrator>; |
| 99 |
> |
// template class Integrator<BaseIntegrator>; |
| 100 |
|
|
| 101 |
+ |
|
| 102 |
|
template<typename T> class NVE : public T { |
| 103 |
|
|
| 104 |
|
public: |
| 506 |
|
//116(20), 8649, J. Chem. Phys. (2002) |
| 507 |
|
template<typename T> class SQSIntegrator : public T{ |
| 508 |
|
public: |
| 509 |
+ |
SQSIntegrator( SimInfo *theInfo, ForceFields* the_ff ); |
| 510 |
|
virtual void moveA(); |
| 511 |
|
virtual void moveB(); |
| 512 |
|
protected: |
| 513 |
< |
void freeRotor(); |
| 514 |
< |
void rotate(int k, double dt); |
| 515 |
< |
|
| 513 |
> |
void freeRotor(double dt, Quaternion& q, Vector4d& qdot, Vector3d& I); |
| 514 |
> |
void rotate(int k, double dt, Quaternion& q, Vector4d& qdot, double Ik); |
| 515 |
> |
private: |
| 516 |
> |
Quaternion getPk(int i, const Vector4d& q); |
| 517 |
> |
Mat4x4d getS(const Quaternion& q); |
| 518 |
> |
vector<Quaternion> q; |
| 519 |
> |
vector<Vector4d> p_qua; |
| 520 |
> |
vector<double> I0; |
| 521 |
> |
|
| 522 |
> |
Vector4d p2j(const Vector4d& p, Mat4x4d& m); |
| 523 |
> |
Vector4d j2p(const Vector4d& j, Mat4x4d& m); |
| 524 |
|
}; |
| 525 |
|
#endif |
