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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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namespace oopse { |
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class Thermo{ |
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class Thermo{ |
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public: |
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public: |
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Thermo( SimInfo* info) : info_(info) {} |
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Thermo( SimInfo* info) : info_(info) {} |
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// note: all the following energies are in kcal/mol |
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// note: all the following energies are in kcal/mol |
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double getKinetic(); // the total kinetic energy |
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double getPotential(); // the total potential energy |
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double getTotalE(); // gets the total energy |
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RealType getKinetic(); // the total kinetic energy |
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RealType getPotential(); // the total potential energy |
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RealType getTotalE(); // gets the total energy |
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double getTemperature(); // gives the instant temp. in K |
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RealType getTemperature(); // gives the instant temp. in K |
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double getPressure(); // gives the instant pressure in atm; |
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RealType getPressure(); // gives the instant pressure in atm; |
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RealType getPressureX() { return getPressure(0); } |
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RealType getPressureY() { return getPressure(1); } |
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RealType getPressureZ() { return getPressure(2); } |
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Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
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double getVolume(); // gives the volume in Ang^3 |
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// gives the pressure tensor in amu*fs^-2*Ang^-1 |
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Mat3x3d getPressureTensor(); |
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RealType getVolume(); // gives the volume in Ang^3 |
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void saveStat(); |
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private: |
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SimInfo* info_; |
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}; |
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// accumulate and return the simulation box dipole moment in C*m |
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Vector3d getBoxDipole(); |
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void saveStat(); |
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private: |
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RealType getPressure(int direction); |
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SimInfo* info_; |
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}; |
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} //end namespace oopse |
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#endif |
