| 21 |
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double getTotalE(); // gets the total energy |
| 22 |
|
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| 23 |
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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 |
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|
| 30 |
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void velocitize(); // set the temperature to the target temp in SimInfo |
| 31 |
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// NOTE: srand48 should be seeded before calling. |
