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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 782 by mmeineke, Tue Sep 23 20:34:31 2003 UTC vs.
Revision 790 by mmeineke, Mon Sep 29 21:16:11 2003 UTC

# Line 395 | Line 395 | template<typename T> class ZConstraint : public T {
395        virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
396      
397     protected:
398 <     ZConstraint<T>* zconsIntegrator;;
398 >     ZConstraint<T>* zconsIntegrator;
399    };
400  
401    class PolicyByNumber : public ForceSubtractionPolicy{
# Line 448 | Line 448 | template<typename T> class ZConstraint : public T {
448    virtual void update();                      //which is called to indicate the molecules' migration
449   #endif
450  
451 +  enum ZConsState {zcsMoving, zcsFixed};  
452 +
453 +  vector<Molecule*> zconsMols;              //z-constraint molecules array
454 +  vector<ZConsState> states;                 //state of z-constraint molecules
455 +
456 +
457 +
458 +  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
459 +  double totalMassOfUncons;                //total mas of unconstraint molecules
460 +
461 +
462   protected:
463  
464 <  enum ZConsState {zcsMoving, zcsFixed};  
464 >
465  
466    virtual void calcForce( int calcPot, int calcStress );
467    virtual void thermalize(void);
# Line 473 | Line 484 | template<typename T> class ZConstraint : public T {
484    double zForceConst;                           //base force constant term
485                                                            //which is estimate by OOPSE
486    
487 <  vector<Molecule*> zconsMols;              //z-constraint molecules array
487 >
488    vector<double> massOfZConsMols;       //mass of z-constraint molecule
489    vector<double> kz;                              //force constant array
490 <  vector<ZConsState> states;                 //state of z-constraint molecules
490 >
491    vector<double> zPos;                          //
492    
493    
494    vector<Molecule*> unconsMols;           //unconstraint molecules array
495    vector<double> massOfUnconsMols;    //mass array of unconstraint molecules
485 –  double totalMassOfUncons;                //total mas of unconstraint molecules
496  
497 +
498    vector<ZConsParaItem>* parameters; //
499    
500    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
# Line 492 | Line 503 | template<typename T> class ZConstraint : public T {
503    double* fz;
504    double* curZPos;
505    
495 –  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
506  
507 +
508    int whichDirection;                           //constraint direction
509    
510   private:

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