| 62 |
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double getTemperature(); // gives the instant temp. in K |
| 63 |
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|
| 64 |
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double getPressure(); // gives the instant pressure in atm; |
| 65 |
< |
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| 65 |
> |
double getPressureX() { return getPressure(0); } |
| 66 |
> |
double getPressureY() { return getPressure(1); } |
| 67 |
> |
double getPressureZ() { return getPressure(2); } |
| 68 |
> |
|
| 69 |
|
Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
|
double getVolume(); // gives the volume in Ang^3 |
| 71 |
< |
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| 71 |
> |
|
| 72 |
|
void saveStat(); |
| 73 |
< |
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| 73 |
> |
|
| 74 |
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private: |
| 75 |
+ |
double getPressure(int direction); |
| 76 |
+ |
|
| 77 |
|
SimInfo* info_; |
| 78 |
|
}; |
| 79 |
< |
|
| 79 |
> |
|
| 80 |
|
} //end namespace oopse |
| 81 |
|
#endif |
