| 43 |
|
* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 |
| 44 |
|
* @todo document |
| 45 |
|
*/ |
| 46 |
< |
class NVT : public VerlocityVerletIntegrator{ |
| 46 |
> |
class NVT : public VelocityVerletIntegrator{ |
| 47 |
|
public: |
| 48 |
|
NVT(SimInfo* info); |
| 49 |
|
|
| 55 |
|
maxIterNum_ = maxIter; |
| 56 |
|
} |
| 57 |
|
|
| 58 |
< |
double getTauThermostat() { |
| 59 |
< |
return tauThermostat_; |
| 60 |
< |
} |
| 61 |
< |
|
| 62 |
< |
void setTauThermostat(double tt) { |
| 63 |
< |
tauThermostat_ = tt; |
| 64 |
< |
} |
| 58 |
> |
double getTauThermostat() { |
| 59 |
> |
return tauThermostat_; |
| 60 |
> |
} |
| 61 |
|
|
| 62 |
< |
double getTargetTemp() { |
| 63 |
< |
return targetTemp_; |
| 64 |
< |
} |
| 69 |
< |
|
| 70 |
< |
void setTargetTemp(double tt) { |
| 71 |
< |
targetTemp_ = tt; |
| 72 |
< |
} |
| 62 |
> |
void setTauThermostat(double tt) { |
| 63 |
> |
tauThermostat_ = tt; |
| 64 |
> |
} |
| 65 |
|
|
| 66 |
< |
double getChiTolerance() { |
| 67 |
< |
return chiTolerance_; |
| 68 |
< |
} |
| 69 |
< |
|
| 70 |
< |
void setChiTolerance(double tol) { |
| 71 |
< |
chiTolerance_ = tol; |
| 72 |
< |
} |
| 66 |
> |
double getTargetTemp() { |
| 67 |
> |
return targetTemp_; |
| 68 |
> |
} |
| 69 |
> |
|
| 70 |
> |
void setTargetTemp(double tt) { |
| 71 |
> |
targetTemp_ = tt; |
| 72 |
> |
} |
| 73 |
> |
|
| 74 |
> |
double getChiTolerance() { |
| 75 |
> |
return chiTolerance_; |
| 76 |
> |
} |
| 77 |
> |
|
| 78 |
> |
void setChiTolerance(double tol) { |
| 79 |
> |
chiTolerance_ = tol; |
| 80 |
> |
} |
| 81 |
> |
|
| 82 |
> |
virtual void update() ; |
| 83 |
|
|
| 84 |
|
protected: |
| 85 |
|
virtual void moveA(); |
| 86 |
|
virtual void moveB(); |
| 87 |
|
|
| 88 |
|
private: |
| 89 |
+ |
virtual double calcConservedQuantity(); |
| 90 |
+ |
|
| 91 |
|
int maxIterNum_; |
| 92 |
|
double targetTemp_; |
| 93 |
|
double tauThermostat_; |
