22 |
|
|
23 |
|
double getTemperature(); // gives the instant temp. in K |
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 |
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 |