30 |
|
// tensor in |
31 |
|
// amu*fs^-2*Ang^-1 |
32 |
|
double getVolume(); // gives the volume in Ang^3 |
33 |
– |
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 |
|
|
43 |
|
private: |
44 |
|
SimInfo* info; |