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#define INTEGRATORS_NPTXYZ_HPP |
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#include "integrators/NPT.hpp" |
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#include "integrators/NPTf.hpp" |
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namespace oopse { |
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class NPTxyz : public NPT { |
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class NPTxyz : public NPTf { |
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public: |
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NPTxyz(SimInfo * theInfo); |
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virtual~NPTxyz(); |
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virtual double getConservedQuantity(); |
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virtual string getAdditionalParameters(); |
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virtual void resetIntegrator(); |
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protected: |
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/* |
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virtual void evolveEtaA(); |
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virtual void evolveEtaB(); |
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virtual bool etaConverged(); |
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virtual void scaleSimBox(); |
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virtual void getVelScaleA(double sc[3], double vel[3]); |
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virtual void getVelScaleB(double sc[3], int index); |
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virtual void getPosScale(double pos[3], double COM[3], int index, |
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double sc[3]); |
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virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel); |
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virtual void getVelScaleB(Vector3d& sc, int index ); |
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virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, |
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int index, Vector3d& sc); |
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virtual void calcVelScale(); |
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double eta[3][3]; |
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double oldEta[3][3]; |
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double prevEta[3][3]; |
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double vScale[3][3]; |
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Mat3x3d eta; |
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Mat3x3d oldEta; |
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Mat3x3d prevEta; |
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Mat3x3d vScale; |
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*/ |
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private: |
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virtual void scaleSimBox(); |
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virtual double calcConservedQuantity(); |
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}; |
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} //end namespace oopse |
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#endif // INTEGRATORS_NPTXYZ_HPP |
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#endif // INTEGRATORS_NPTXYZ_HPP |
