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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 843 by mmeineke, Wed Oct 29 20:41:39 2003 UTC vs.
Revision 1093 by tim, Wed Mar 17 14:22:59 2004 UTC

# Line 178 | Line 178 | template<typename T> class NPT : public T{ (protected)
178    virtual void getVelScaleB( double sc[3], int index ) = 0;
179    virtual void getPosScale(double pos[3], double COM[3],
180                             int index, double sc[3]) = 0;
181 +
182 +  virtual void calcVelScale( void ) = 0;
183  
184    virtual bool chiConverged( void );
185    virtual bool etaConverged( void ) = 0;
# Line 256 | Line 258 | template<typename T> class NPTi : public T{ (protected
258    virtual void getPosScale(double pos[3], double COM[3],
259                             int index, double sc[3]);
260  
261 +  virtual void calcVelScale( void );
262 +
263    double eta, oldEta, prevEta;
264 +  double vScale;
265   };
266  
267   template<typename T> class NPTf : public T{
# Line 284 | Line 289 | template<typename T> class NPTf : public T{ (protected
289    virtual void getPosScale(double pos[3], double COM[3],
290                             int index, double sc[3]);
291  
292 +  virtual void calcVelScale( void );
293 +
294    double eta[3][3];
295    double oldEta[3][3];
296    double prevEta[3][3];
297 +  double vScale[3][3];
298   };
299  
300   template<typename T> class NPTxyz : public T{
# Line 314 | Line 322 | template<typename T> class NPTxyz : public T{ (protect
322    virtual void getPosScale(double pos[3], double COM[3],
323                             int index, double sc[3]);
324  
325 +  virtual void calcVelScale( void );
326 +
327    double eta[3][3];
328    double oldEta[3][3];
329    double prevEta[3][3];
330 +  double vScale[3][3];
331   };
332  
333  
# Line 407 | Line 418 | template<typename T> class ZConstraint : public T { (p
418  
419    void zeroOutVel();
420    void doZconstraintForce();
421 <  void doHarmonic();
421 >  void doHarmonic(vector<double>& resPos);
422    bool checkZConsState();
423  
424    bool haveFixedZMols();
# Line 438 | Line 449 | template<typename T> class ZConstraint : public T { (p
449  
450    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
451  
452 <  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
453 <  double* fz;
454 <  double* curZPos;
452 >  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
453 >  vector<double> fz;
454 >  vector<double> curZPos;
455  
456 <
456 >  bool usingSMD;
457 >  vector<double> cantPos;
458 >  vector<double> cantVel;
459  
460 +  double zconsFixTime;  
461 +  double zconsGap;
462 +  bool hasZConsGap;
463 +  vector<double> endFixTime;
464 +  
465    int whichDirection;                           //constraint direction
466  
467   private:
# Line 456 | Line 474 | template<typename T> class ZConstraint : public T { (p
474    double calcMovingMolsCOMVel();
475    double calcSysCOMVel();
476    double calcTotalForce();
477 <
477 >  void updateZPos();
478 >  void updateCantPos();
479 >  
480    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
481    friend class ForceSubtractionPolicy;
482  
483   };
484  
485 + /*
486 + //Steered Molecular Dynamics
487 + template<typename T> class SMD : public T{
488 +  public:
489 +    SMD( SimInfo *theInfo, ForceFields* the_ff);
490 +    ~SMD();
491 +  
492 +   virtual void integrate();
493 +  virtual void calcForce( int calcPot, int calcStress );  
494 + };
495 + */
496   #endif

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