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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 596 by gezelter, Mon Jul 14 15:04:55 2003 UTC vs.
Revision 604 by gezelter, Tue Jul 15 03:08:00 2003 UTC

# Line 2 | Line 2
2   #define _INTEGRATOR_H_
3  
4   #include "Atom.hpp"
5 + #include "Molecule.hpp"
6   #include "SRI.hpp"
7   #include "AbstractClasses.hpp"
8   #include "SimInfo.hpp"
# Line 62 | Line 63 | class Integrator : public BaseIntegrator { (protected)
63    
64    double dt;
65    double dt2;
65 –
66 –  double* pos;
67 –  double* vel;
68 –  double* frc;
69 –  double* trq;
70 –  double* Amat;
66  
67    Thermo *tStats;
68    StatWriter*  statOut;
# Line 179 | Line 174 | class NPTim : public Integrator{ (protected)
174  
175   protected:
176  
177 <  virtual void  moveA( void );
177 >  virtual void moveA( void );
178    virtual void moveB( void );
179  
180    virtual int readyCheck();
181  
182 +  Molecule* myMolecules;
183 +  Atom** myAtoms;
184 +
185    // chi and eta are the propagated degrees of freedom
186  
187    double chi;

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