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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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< |
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| 8 |
> |
#include "ConstraintIterator.hpp" |
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class Thermo{ |
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public: |
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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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// 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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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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// 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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< |
|
| 49 |
> |
ConstraintPairIterator* cpIter; |
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}; |
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#endif |
