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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 1010 by tim, Tue Feb 3 20:43:08 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 251 | 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 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 458 | 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 setOptCoor(vector<double>& x);
484 +    void getOptCoor(vector<double>& x);
485 +    void output();
486 +    
487 + };
488 +
489 + template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
490 +  public:
491 +    void writeOutput();
492 + };
493 +  
494   #endif

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