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#ifndef __THERMO_H__ |
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#define __THERMO_H__ |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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#include "SimInfo.hpp" |
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#include "randomSPRNG.hpp" |
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#include "ConstraintIterator.hpp" |
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class Thermo{ |
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|
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public: |
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|
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Thermo( SimInfo* the_info ); |
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~Thermo(); |
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|
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// note: all the following energies are in kcal/mol |
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|
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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 getConsEnergy(); //get contribution to energy from constraint |
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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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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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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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int getNDF(); // get the number of degrees of freedom in the system |
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int getNDFraw(); // get the number of raw degrees of freedom in the system |
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// i.e. don't subtract constraints or system COM. |
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void velocitize(); // set the temperature to the target temp in SimInfo |
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// NOTE: srand48 should be seeded before calling. |
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void getCOMVel(double vdrift[3]); |
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void getCOM(double COM[3]); |
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void removeCOMdrift(); |
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void removeAngularMomentum(); |
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private: |
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SimInfo* info; |
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gaussianSPRNG *gaussStream; |
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ConstraintPairIterator* cpIter; |
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}; |
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#endif |
