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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 677 by tim, Mon Aug 11 19:41:36 2003 UTC vs.
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC

# Line 299 | Line 299 | template<typename T> class ZConstraint : public T {
299   };
300  
301   template<typename T> class ZConstraint : public T {
302 +        
303 +  public:      
304 +  class ForceSubstractionPolicy{
305 +    public:
306 +      ForceSubstractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
307 +
308 +                virtual void update() = 0;              
309 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
310 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
311 +           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
312 +                virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
313 +                
314 +         protected:
315 +           ZConstraint<T>* zconsIntegrator;;
316 +  };
317 +
318 +  class PolicyByNumber : ForceSubstractionPolicy{
319 +    public:
320 +                PolicyByNumber(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}              
321 +                virtual void update();          
322 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
323 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
324 +           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
325 +                virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
326 +                
327 +    private:
328 +                int totNumOfMovingAtoms;
329 +  };
330 +
331 +  class PolicyByMass :ForceSubstractionPolicy{
332 +    public:
333 +      PolicyByMass(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}  
334 +                        
335 +                virtual void update();          
336 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
337 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
338 +           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
339 +                virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
340  
341 +         private:
342 +           double totMassOfMovingAtoms;
343 +  };
344 +
345   public:
346  
347    ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
# Line 332 | Line 374 | template<typename T> class ZConstraint : public T {
374    
375    void zeroOutVel();
376    void doZconstraintForce();
377 +  void doHarmonic();
378    bool checkZConsState();
379  
380    bool haveFixedZMols();
# Line 342 | Line 385 | template<typename T> class ZConstraint : public T {
385    int isZConstraintMol(Molecule* mol);
386  
387  
388 <  double zconsTime;
389 <  double ztol;
388 >  double zconsTime;
389 >  double zconsTol;
390 >  double zForceConst;
391    
392    vector<Molecule*> zconsMols;
393    vector<double> massOfZConsMols;
350 –  vector<double> zconsPos;
394    vector<double> kz;
395    vector<ZConsState> states;
396 <  vector<double> ZPos;
396 >  vector<double> zPos;
397    
398    
399    vector<Molecule*> unconsMols;
400    vector<double> massOfUnconsMols;
401    double totalMassOfUncons;
402 +
403 +  vector<ZConsParaItem>* parameters;
404    
405    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
406  
407    int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
408    double* fz;
409 +  double* curZPos;
410    
411    int totNumOfUnconsAtoms;
412  
# Line 371 | Line 417 | template<typename T> class ZConstraint : public T {
417    string zconsOutput;
418    ZConsWriter* fzOut;
419  
420 +  double curZconsTime;
421  
422 +  double calcMovingMolsCOMVel();
423 +  double calcSysCOMVel();
424 +  double calcTotalForce();
425 +        
426 +  ForceSubstractionPolicy* forcePolicy;
427 +  friend class ForceSubstractionPolicy;
428 +
429   };
430  
431   #endif

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