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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 1091 by tim, Tue Mar 16 19:22:56 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 255 | Line 257 | template<typename T> class NPTi : public T{ (protected
257    virtual void getVelScaleB( double sc[3], int index );
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 442 | Line 453 | template<typename T> class ZConstraint : public T { (p
453    double* fz;
454    double* curZPos;
455  
456 <
457 <
456 >  double zconsFixTime;  
457 >  double zconsGap;
458 >  bool hasZConsGap;
459 >  vector<double> endFixTime;
460 >  
461    int whichDirection;                           //constraint direction
462  
463   private:
# Line 456 | 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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