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#include "integrators/NPT.hpp" |
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namespace oopse { |
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< |
class NPTf : public T{ |
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> |
class NPTf : public NPT{ |
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public: |
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< |
public: |
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> |
NPTf ( SimInfo* info); |
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> |
virtual ~NPTf(); |
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< |
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
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< |
virtual ~NPTf(); |
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> |
protected: |
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< |
virtual double getConservedQuantity(void); |
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< |
virtual string getAdditionalParameters(void); |
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< |
virtual void resetIntegrator(void); |
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> |
Mat3x3d eta; |
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protected: |
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> |
private: |
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< |
virtual void evolveEtaA(void); |
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< |
virtual void evolveEtaB(void); |
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> |
virtual void evolveEtaA(); |
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> |
virtual void evolveEtaB(); |
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< |
virtual bool etaConverged( void ); |
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> |
virtual bool etaConverged(); |
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< |
virtual void scaleSimBox( void ); |
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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 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], |
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int index, double sc[3]); |
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> |
virtual void calcVelScale(); |
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> |
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> |
virtual void scaleSimBox(); |
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> |
virtual double calcConservedQuantity(); |
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< |
virtual void calcVelScale( void ); |
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< |
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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 oldEta; |
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> |
Mat3x3d prevEta; |
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> |
Mat3x3d vScale; |
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}; |
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}//end namespace oopse |
