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#define __THERMO_H__ |
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#include "primitives/Atom.hpp" |
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#include "primitives/SRI.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "math/randomSPRNG.hpp" |
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class Thermo{ |
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public: |
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Thermo( SimInfo* the_info ); |
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~Thermo(); |
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public: |
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// note: all the following energies are in kcal/mol |
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Thermo( SimInfo* info) : info_(info) {} |
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~Thermo(); |
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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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// 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 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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double getPressure(); // gives the instant pressure in atm; |
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double getPressureX(); // gives the instant pressure in atm; |
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double getPressureY(); // gives the instant pressure in atm; |
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double getPressureZ(); // gives the instant pressure in atm; |
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double getTemperature(); // gives the instant temp. in K |
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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 getPressure(); // gives the instant pressure in atm; |
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private: |
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SimInfo* info; |
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gaussianSPRNG *gaussStream; |
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void getPressureTensor(Mat3x3d pressureTessor); // 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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private: |
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SimInfo* info_; |
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}; |
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} //end namespace oopse |
