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 amu*fs^-2*Ang^-1 |
25 |
> |
|
26 |
> |
int getNDF(); // get the number of degrees of freedom in the system |
27 |
> |
int getNDFraw(); // get the number of raw degrees of freedom in the system |
28 |
> |
// i.e. don't subtract constraints or system COM. |
29 |
|
|
30 |
|
void velocitize(); // set the temperature to the target temp in SimInfo |
31 |
|
// NOTE: srand48 should be seeded before calling. |
32 |
< |
double* getCOMVel(); |
32 |
> |
void getCOMVel(double vdrift[3]); |
33 |
|
|
34 |
|
private: |
35 |
|
SimInfo* entry_plug; |