| 55 |
|
|
| 56 |
|
// note: all the following energies are in kcal/mol |
| 57 |
|
|
| 58 |
< |
double getKinetic(); // the total kinetic energy |
| 59 |
< |
double getPotential(); // the total potential energy |
| 60 |
< |
double getTotalE(); // gets the total energy |
| 58 |
> |
RealType getKinetic(); // the total kinetic energy |
| 59 |
> |
RealType getPotential(); // the total potential energy |
| 60 |
> |
RealType getTotalE(); // gets the total energy |
| 61 |
|
|
| 62 |
< |
double getTemperature(); // gives the instant temp. in K |
| 62 |
> |
RealType getTemperature(); // gives the instant temp. in K |
| 63 |
|
|
| 64 |
< |
double getPressure(); // gives the instant pressure in atm; |
| 65 |
< |
double getPressureX() { return getPressure(0); } |
| 66 |
< |
double getPressureY() { return getPressure(1); } |
| 67 |
< |
double getPressureZ() { return getPressure(2); } |
| 64 |
> |
RealType getPressure(); // gives the instant pressure in atm; |
| 65 |
> |
RealType getPressureX() { return getPressure(0); } |
| 66 |
> |
RealType getPressureY() { return getPressure(1); } |
| 67 |
> |
RealType getPressureZ() { return getPressure(2); } |
| 68 |
|
|
| 69 |
< |
Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
< |
double getVolume(); // gives the volume in Ang^3 |
| 69 |
> |
// gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
> |
Mat3x3d getPressureTensor(); |
| 71 |
> |
RealType getVolume(); // gives the volume in Ang^3 |
| 72 |
|
|
| 73 |
+ |
// accumulate and return the simulation box dipole moment in C*m |
| 74 |
+ |
Vector3d getBoxDipole(); |
| 75 |
+ |
|
| 76 |
|
void saveStat(); |
| 77 |
< |
|
| 77 |
> |
|
| 78 |
|
private: |
| 79 |
< |
double getPressure(int direction); |
| 80 |
< |
|
| 79 |
> |
RealType getPressure(int direction); |
| 80 |
> |
|
| 81 |
|
SimInfo* info_; |
| 82 |
|
}; |
| 83 |
< |
|
| 83 |
> |
|
| 84 |
|
} //end namespace oopse |
| 85 |
|
#endif |
