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 amu*fs^-2*Ang^-1 |
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 |
28 |
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29 |
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int getNDF(); // get the number of degrees of freedom in the system |
30 |
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int getNDFraw(); // get the number of raw degrees of freedom in the system |