| 20 |
|
double getTotalE(); // gets the total energy |
| 21 |
|
|
| 22 |
|
double getTemperature(); // gives the instant temp. in K |
| 23 |
+ |
|
| 24 |
|
double getPressure(); // gives the instant pressure in atm; |
| 25 |
+ |
double getPressureX(); // gives the instant pressure in atm; |
| 26 |
+ |
double getPressureY(); // gives the instant pressure in atm; |
| 27 |
+ |
double getPressureZ(); // gives the instant pressure in atm; |
| 28 |
+ |
|
| 29 |
|
void getPressureTensor(double press[3][3]); // gives the pressure |
| 30 |
|
// tensor in |
| 31 |
|
// amu*fs^-2*Ang^-1 |
| 32 |
|
double getVolume(); // gives the volume in Ang^3 |
| 28 |
– |
double getEnthalpy(); // gives the enthalpy in kcal/mol |
| 33 |
|
|
| 34 |
|
int getNDF(); // get the number of degrees of freedom in the system |
| 35 |
|
int getNDFraw(); // get the number of raw degrees of freedom in the system |
| 38 |
|
void velocitize(); // set the temperature to the target temp in SimInfo |
| 39 |
|
// NOTE: srand48 should be seeded before calling. |
| 40 |
|
void getCOMVel(double vdrift[3]); |
| 41 |
+ |
void getCOM(double COM[3]); |
| 42 |
+ |
void removeCOMdrift(); |
| 43 |
|
|
| 44 |
|
private: |
| 45 |
|
SimInfo* info; |
