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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 738 by tim, Tue Sep 2 14:30:12 2003 UTC vs.
Revision 746 by mmeineke, Thu Sep 4 21:48:35 2003 UTC

# Line 39 | Line 39 | template<typename T = BaseIntegrator> class Integrator
39    virtual void constrainB( void );
40    virtual int  readyCheck( void ) { return 1; }
41  
42 +  virtual void resetIntegrator( void ) { }
43 +
44    virtual void calcForce( int calcPot, int calcStress );  
45    virtual void thermalize();
46    
# Line 105 | Line 107 | template<typename T> class NVT : public T { (protected
107  
108    virtual int readyCheck();
109  
110 +  virtual void resetIntegrator( void );
111 +
112    // chi is a propagated degree of freedom.
113  
114    double chi;
# Line 144 | Line 148 | template<typename T> class NPTi : public T{ (protected
148  
149    virtual int readyCheck();
150  
151 +  virtual void resetIntegrator( void );
152 +
153    // chi and eta are the propagated degrees of freedom
154  
155    double chi;
# Line 186 | Line 192 | template<typename T> class NPTim : public T{ (protecte
192    virtual void moveB( void );
193  
194    virtual int readyCheck();
195 +
196 +  virtual void resetIntegrator( void );
197  
198    Molecule* myMolecules;
199    Atom** myAtoms;
# Line 231 | Line 239 | template<typename T> class NPTf : public T{ (protected
239    virtual void  moveA( void );
240    virtual void moveB( void );
241  
242 +  virtual void resetIntegrator( void );
243 +
244    virtual int readyCheck();
245  
246    // chi and eta are the propagated degrees of freedom
# Line 273 | Line 283 | template<typename T> class NPTfm : public T{ (protecte
283  
284    virtual void  moveA( void );
285    virtual void moveB( void );
286 +
287 +  virtual void resetIntegrator( void );
288  
289    virtual int readyCheck();
290  
# Line 323 | Line 335 | template<typename T> class NPTpr : public T{ (protecte
335  
336    virtual int readyCheck();
337  
338 +  virtual void resetIntegrator( void );
339 +
340    // chi and eta are the propagated degrees of freedom
341  
342    double chi;

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