--- trunk/OOPSE/libmdtools/Integrator.hpp 2003/07/14 15:04:55 596 +++ trunk/OOPSE/libmdtools/Integrator.hpp 2003/07/15 03:08:00 604 @@ -2,6 +2,7 @@ #define _INTEGRATOR_H_ #include "Atom.hpp" +#include "Molecule.hpp" #include "SRI.hpp" #include "AbstractClasses.hpp" #include "SimInfo.hpp" @@ -62,12 +63,6 @@ class Integrator : public BaseIntegrator { (protected) double dt; double dt2; - - double* pos; - double* vel; - double* frc; - double* trq; - double* Amat; Thermo *tStats; StatWriter* statOut; @@ -179,11 +174,14 @@ class NPTim : public Integrator{ (protected) protected: - virtual void moveA( void ); + virtual void moveA( void ); virtual void moveB( void ); virtual int readyCheck(); + Molecule* myMolecules; + Atom** myAtoms; + // chi and eta are the propagated degrees of freedom double chi;