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gezelter |
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#ifndef _EXTENDEDSYSTEM_H_ |
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#define _EXTENDEDSYSTEM_H_ |
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#include <math.h> |
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#include "Atom.hpp" |
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#include "Molecule.hpp" |
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#include "SimInfo.hpp" |
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class ExtendedSystem{ |
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public: |
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ExtendedSystem(SimInfo &info); |
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virtual ~ExtendedSystem() {} |
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void setQmass(double q) {qmass = q;} |
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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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protected: |
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double zeta; |
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double qmass; |
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double targetTemp; |
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double targetPressure; |
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double epsilonScale; |
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double epsilonDot; |
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}; |