| # | Line 21 | Line 21 | class Thermo{ (public) | |
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| 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 | |
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