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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 747 by gezelter, Fri Sep 5 21:28:52 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 187 | Line 193 | template<typename T> class NPTim : public T{ (protecte
193  
194    virtual int readyCheck();
195  
196 +  virtual void resetIntegrator( void );
197 +
198    Molecule* myMolecules;
199    Atom** myAtoms;
200  
# Line 230 | Line 238 | template<typename T> class NPTf : public T{ (protected
238  
239    virtual void  moveA( void );
240    virtual void moveB( void );
241 +
242 +  virtual void resetIntegrator( void );
243  
244    virtual int readyCheck();
245  
# Line 274 | Line 284 | template<typename T> class NPTfm : public T{ (protecte
284    virtual void  moveA( void );
285    virtual void moveB( void );
286  
287 +  virtual void resetIntegrator( void );
288 +
289    virtual int readyCheck();
290  
291    Molecule* myMolecules;
# 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;
# Line 361 | Line 375 | template<typename T> class ZConstraint : public T {
375    };
376  
377    class PolicyByNumber : public ForceSubtractionPolicy{
378 +
379      public:
380        PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}    
381        virtual void update();    
# Line 374 | Line 389 | template<typename T> class ZConstraint : public T {
389    };
390  
391    class PolicyByMass : public ForceSubtractionPolicy{
392 +
393      public:
394        PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}  
395        
# Line 467 | Line 483 | template<typename T> class ZConstraint : public T {
483    double calcSysCOMVel();
484    double calcTotalForce();
485    
486 <  ForceSubtractionPolicy* forcePolicy; //force substration policy
486 >  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
487    friend class ForceSubtractionPolicy;
488  
489   };

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