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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 1035 by tim, Fri Feb 6 21:37:59 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 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 462 | Line 473 | template<typename T> class ZConstraint : public T { (p
473  
474   };
475  
476 + class OOPSEMinimizerBase : public RealIntegrator {
477 +  public:
478 +
479 +    OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff );
480 +    virtual ~OOPSEMinimizerBase();
481 +    
482 +    double calcGradient(vector<double>& x, vector<double>& grad);
483 +    void setCoor(vector<double>& x);
484 +    vector<double> getCoor();
485 +    void output(vector<double>& x, int iteration);
486 +    int getDim() {return dim;}
487 +  protected:
488 +    
489 +    int dim;
490 +    void calcDim();
491 + };
492 +
493 + //template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
494 + //  public:
495 + //    void writeOutput();
496 + //};
497 +  
498   #endif

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