| 21 |
|
double getTotalE(); // gets the total energy |
| 22 |
|
|
| 23 |
|
double getTemperature(); // gives the instant temp. in K |
| 24 |
< |
double getPressure(); // gives the instant pressure in Pa |
| 24 |
> |
double getPressure(); // gives the instant pressure in atm; |
| 25 |
> |
void getPressureTensor(double pressure_tensor[9]); // gives the pressure |
| 26 |
> |
// tensor in |
| 27 |
> |
// amu*fs^-2*Ang^-1 |
| 28 |
> |
double getVolume(); // gives the volume in Ang^3 |
| 29 |
> |
double getEnthalpy(); // gives the enthalpy in kcal/mol |
| 30 |
> |
|
| 31 |
> |
int getNDF(); // get the number of degrees of freedom in the system |
| 32 |
> |
int getNDFraw(); // get the number of raw degrees of freedom in the system |
| 33 |
> |
// i.e. don't subtract constraints or system COM. |
| 34 |
|
|
| 35 |
|
void velocitize(); // set the temperature to the target temp in SimInfo |
| 36 |
|
// NOTE: srand48 should be seeded before calling. |
| 37 |
+ |
void getCOMVel(double vdrift[3]); |
| 38 |
+ |
|
| 39 |
|
private: |
| 40 |
|
SimInfo* entry_plug; |
| 41 |
|
gaussianSPRNG *gaussStream; |
