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public: |
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< |
Thermo( SimInfo* the_entry_plug ); |
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> |
Thermo( SimInfo* the_info ); |
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~Thermo(); |
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// note: all the following energies are in kcal/mol |
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double getTemperature(); // gives the instant temp. in K |
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double getPressure(); // gives the instant pressure in atm; |
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< |
void getPressureTensor(double pressure_tensor[9]); // gives the pressure |
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< |
// tensor in |
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< |
// amu*fs^-2*Ang^-1 |
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> |
void getPressureTensor(double press[3][3]); // gives the pressure |
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> |
// tensor in |
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> |
// amu*fs^-2*Ang^-1 |
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double getVolume(); // gives the volume in Ang^3 |
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double getEnthalpy(); // gives the enthalpy in kcal/mol |
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void getCOMVel(double vdrift[3]); |
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private: |
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< |
SimInfo* entry_plug; |
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> |
SimInfo* info; |
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gaussianSPRNG *gaussStream; |
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}; |