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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 658 by tim, Thu Jul 31 15:35:07 2003 UTC vs.
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC

# Line 38 | Line 38 | template<typename T = BaseIntegrator> class Integrator
38    virtual void constrainA( void );
39    virtual void constrainB( void );
40    virtual int  readyCheck( void ) { return 1; }
41 +
42 +  virtual void calcForce( int calcPot, int calcStress );  
43 +  virtual void thermalize();
44    
45    void checkConstraints( void );
46    void rotate( int axes1, int axes2, double angle, double j[3],
47                 double A[3][3] );
48 <
46 <
48 >              
49    ForceFields* myFF;
50  
51    SimInfo *info; // all the info we'll ever need
# Line 297 | 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);
348    ~ZConstraint();
349 <
306 <  virtual void integrateStep( int calcPot, int calcStress );
307 <  
308 <  
349 >    
350    void setZConsTime(double time)                  {this->zconsTime = time;}
351    void getZConsTime()                             {return zconsTime;}
352    
# Line 314 | Line 355 | template<typename T> class ZConstraint : public T {
355    
356    void setZConsOutput(const char * fileName)      {zconsOutput = fileName;}
357    string getZConsOutput()                         {return zconsOutput;}
358 +  
359 +  virtual void integrate();
360 +  
361  
362   #ifdef IS_MPI
363    virtual void update(); //which is called to indicate the molecules' migration
# Line 321 | Line 365 | template<typename T> class ZConstraint : public T {
365  
366   protected:
367  
368 <  double zconsTime;
368 >  enum ZConsState {zcsMoving, zcsFixed};
369 >
370 >
371 >
372 >  virtual void calcForce( int calcPot, int calcStress );
373 >  virtual void thermalize(void);
374    
375 <  void resetZ(void);
375 >  void zeroOutVel();
376 >  void doZconstraintForce();
377 >  void doHarmonic();
378 >  bool checkZConsState();
379 >
380 >  bool haveFixedZMols();
381 >  bool haveMovingZMols();
382 >
383 >  double calcZSys();
384 >
385 >  int isZConstraintMol(Molecule* mol);
386 >
387 >
388 >  double zconsTime;
389 >  double zconsTol;
390 >  double zForceConst;
391    
392    vector<Molecule*> zconsMols;
393    vector<double> massOfZConsMols;
394 +  vector<double> kz;
395 +  vector<ZConsState> states;
396 +  vector<double> zPos;
397    
398 +  
399    vector<Molecule*> unconsMols;
400    vector<double> massOfUnconsMols;
401    double totalMassOfUncons;
402  
403 <  vector<double> allRefZ;    
336 <  vector<double> refZ;
403 >  vector<ZConsParaItem>* parameters;
404    
405    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
406 <  int* indexOfZConsMols;               //index of local Z-Constraint Molecules
407 <    
406 >
407 >  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
408    double* fz;
409 +  double* curZPos;
410    
411 < private:
411 >  int totNumOfUnconsAtoms;
412  
413 <  int isZConstraintMol(Molecule* mol);
413 >  int whichDirection;                           //constraint direction
414 >  
415 > private:
416 >  
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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