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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 718 by gezelter, Mon Aug 25 21:51:30 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 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 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 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 346 | Line 360 | template<typename T> class ZConstraint : public T {
360   template<typename T> class ZConstraint : public T {
361    
362    public:
363 <  class ForceSubstractionPolicy{
363 >  class ForceSubtractionPolicy{
364      public:
365 <      ForceSubstractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
365 >      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
366  
367        virtual void update() = 0;    
368        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
# Line 360 | Line 374 | template<typename T> class ZConstraint : public T {
374       ZConstraint<T>* zconsIntegrator;;
375    };
376  
377 <  class PolicyByNumber : ForceSubstractionPolicy{
377 >  class PolicyByNumber : public ForceSubtractionPolicy{
378      public:
379 <      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}    
379 >      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}    
380        virtual void update();    
381        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
382        virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
# Line 373 | Line 387 | template<typename T> class ZConstraint : public T {
387      int totNumOfMovingAtoms;
388    };
389  
390 <  class PolicyByMass :ForceSubstractionPolicy{
390 >  class PolicyByMass : public ForceSubtractionPolicy{
391      public:
392 <      PolicyByMass(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}  
392 >      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}  
393        
394        virtual void update();    
395        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
# Line 467 | Line 481 | template<typename T> class ZConstraint : public T {
481    double calcSysCOMVel();
482    double calcTotalForce();
483    
484 <  ForceSubstractionPolicy* forcePolicy; //force substration policy
485 <  friend class ForceSubstractionPolicy;
484 >  ForceSubtractionPolicy* forcePolicy; //force substration policy
485 >  friend class ForceSubtractionPolicy;
486  
487   };
488  

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