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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 1057 by tim, Tue Feb 17 19:23:44 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 174 | Line 178 | template<typename T> class NPT : public T{ (public)
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 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 279 | Line 288 | template<typename T> class NPTf : public T{ (protected
288    virtual void getVelScaleB( double sc[3], int index );
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 455 | Line 470 | template<typename T> class ZConstraint : public T { (p
470  
471    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
472    friend class ForceSubtractionPolicy;
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 +    void constraintMove();
488 +    void shakeF();
489 +    void shakeR();
490 +  protected:
491 +    
492 +    int dim;
493 +    void calcDim();
494   };
495  
496 + //template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
497 + //  public:
498 + //    void writeOutput();
499 + //};
500 +  
501   #endif

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