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virtual ~ExtendedSystem() {} |
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void setQmass(double q) {qmass = q;} |
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+ |
void setTauRelax(double tr) {tauRelax = tr;} |
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void setTargetTemp(double tt) {targetTemp = tt;} |
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void setTargetPressure(double tp) {targetPressure = tp;} |
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< |
void NoseHooverNVT(double dt); |
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< |
void NoseHooverAndersonNPT(double dt); |
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< |
void AffineTransform(double scale); |
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> |
void NoseHooverNVT(double dt, double ke); |
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> |
void NoseHooverAndersonNPT(double dt, double ke, double p_mol); |
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> |
void AffineTransform(double oldBox[3], double newBox[3]); |
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protected: |
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+ |
// zeta and epsilonDot are propagated |
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double zeta; |
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+ |
double epsilonDot; |
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+ |
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31 |
+ |
// qmass, tauRelax, targetTemp, and targetPressure are parameters that |
32 |
+ |
// must be set |
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double qmass; |
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double targetTemp; |
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double targetPressure; |
36 |
< |
double epsilonScale; |
31 |
< |
double epsilonDot; |
36 |
> |
double tauRelax; |
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}; |