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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 837 by tim, Wed Oct 29 00:19:10 2003 UTC vs.
Revision 1091 by tim, Tue Mar 16 19:22:56 2004 UTC

# Line 153 | Line 153 | template<typename T> class NPT : public T{ (public)
153  
154    virtual double getConservedQuantity(void) = 0;
155    virtual string getAdditionalParameters(void) = 0;
156 +  
157 +  double myTauThermo( void ) { return tauThermostat; }
158 +  double myTauBaro( void ) { return tauBarostat; }
159 +
160    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
161    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
162    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
# Line 175 | Line 179 | template<typename T> class NPT : public T{ (public)
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;
186  
# Line 252 | 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 280 | 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 310 | 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 437 | Line 452 | template<typename T> class ZConstraint : public T { (p
452    int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
453    double* fz;
454    double* curZPos;
440 –
441 –
455  
456 +  double zconsFixTime;  
457 +  double zconsGap;
458 +  bool hasZConsGap;
459 +  vector<double> endFixTime;
460 +  
461    int whichDirection;                           //constraint direction
462  
463   private:
# Line 452 | Line 470 | template<typename T> class ZConstraint : public T { (p
470    double calcMovingMolsCOMVel();
471    double calcSysCOMVel();
472    double calcTotalForce();
473 +  void updateZPos();
474  
475    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
476    friend class ForceSubtractionPolicy;
477  
478   };
479  
480 + /*
481 + //Steered Molecular Dynamics
482 + template<typename T> class SMD : public T{
483 +  public:
484 +    SMD( SimInfo *theInfo, ForceFields* the_ff);
485 +    ~SMD();
486 +  
487 +   virtual void integrate();
488 +  virtual void calcForce( int calcPot, int calcStress );  
489 + };
490 + */
491   #endif

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