36 |
|
|
37 |
|
#include "integrators/NPT.hpp" |
38 |
|
namespace oopse { |
39 |
– |
class NPTi : public NPT { |
40 |
– |
public: |
39 |
|
|
40 |
< |
NPTi(SimInfo * theInfo, ForceFields * the_ff); |
41 |
< |
~NPTi(); |
40 |
> |
class NPTi : public NPT { |
41 |
> |
public: |
42 |
|
|
43 |
< |
virtual double getConservedQuantity(void); |
44 |
< |
virtual void resetIntegrator(void); |
47 |
< |
virtual string getAdditionalParameters(void); |
43 |
> |
NPTi(SimInfo* info); |
44 |
> |
~NPTi(); |
45 |
|
|
46 |
< |
protected: |
46 |
> |
private: |
47 |
|
|
48 |
< |
virtual void evolveEtaA(void); |
49 |
< |
virtual void evolveEtaB(void); |
48 |
> |
virtual void evolveEtaA(); |
49 |
> |
virtual void evolveEtaB(); |
50 |
|
|
51 |
< |
virtual bool etaConverged(void); |
51 |
> |
virtual bool etaConverged(); |
52 |
|
|
53 |
< |
virtual void scaleSimBox(void); |
53 |
> |
virtual void scaleSimBox(); |
54 |
|
|
55 |
< |
virtual void getVelScaleA(double sc[3], double vel[3]); |
56 |
< |
virtual void getVelScaleB(double sc[3], int index); |
57 |
< |
virtual void getPosScale(double pos[3], double COM[3], int index, |
58 |
< |
double sc[3]); |
55 |
> |
virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel); |
56 |
> |
virtual void getVelScaleB(Vector3d& sc, int index ); |
57 |
> |
virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, |
58 |
> |
int index, Vector3d& sc); |
59 |
|
|
60 |
< |
virtual void calcVelScale(void); |
60 |
> |
virtual void calcVelScale(); |
61 |
> |
virtual double calcConservedQuantity(); |
62 |
|
|
63 |
< |
double eta, oldEta, prevEta; |
64 |
< |
double vScale; |
65 |
< |
}; |
63 |
> |
double eta; |
64 |
> |
double oldEta; |
65 |
> |
double prevEta; |
66 |
> |
double vScale; |
67 |
> |
|
68 |
> |
}; |
69 |
|
|
70 |
+ |
|
71 |
|
} //end namespace oopse |
72 |
|
|
73 |
|
#endif //INTEGRATORS_NPTI_HPP |