| # | Line 21 | Line 21 | class Thermo{ (public) | |
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| 21 | ||
| 22 | double getTemperature(); // gives the instant temp. in K | |
| 23 | double getPressure(); // gives the instant pressure in atm; | |
| 24 | < | void getPressureTensor(double pressure_tensor[9]); // gives the pressure |
| 25 | < | // tensor in |
| 26 | < | // amu*fs^-2*Ang^-1 |
| 24 | > | void getPressureTensor(double press[3][3]); // gives the pressure |
| 25 | > | // tensor in |
| 26 | > | // amu*fs^-2*Ang^-1 |
| 27 | double getVolume(); // gives the volume in Ang^3 | |
| 28 | double getEnthalpy(); // gives the enthalpy in kcal/mol | |
| 29 | ||
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