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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 1064 by tim, Tue Feb 24 15:44:45 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 313 | Line 321 | template<typename T> class NPTxyz : public T{ (protect
321    virtual void getVelScaleB( double sc[3], int index );
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 462 | Line 473 | template<typename T> class ZConstraint : public T { (p
473  
474   };
475  
476 + /*
477 + class OOPSEMinimizerBase : public RealIntegrator {
478 +  public:
479 +
480 +    OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff );
481 +    virtual ~OOPSEMinimizerBase();
482 +    
483 +    double calcGradient(vector<double>& x, vector<double>& grad);
484 +    void setCoor(vector<double>& x);
485 +    vector<double> getCoor();
486 +    void output(vector<double>& x, int iteration);
487 +    int getDim() {return dim;}
488 +    void constraintMove();
489 +    void shakeF();
490 +    void shakeR();
491 +  protected:
492 +    
493 +    int dim;
494 +    void calcDim();
495 + };
496 +
497 + //template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
498 + //  public:
499 + //    void writeOutput();
500 + //};
501 + */  
502   #endif

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