conjugateGradient.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: conjugateGradient.h,v 1.29.20.6 2007/08/07 09:12:33 aleru Exp $ 
//

#ifndef BALL_MOLMEC_MINIMIZATION_CONJUGATEGRADIENT_H 
#define BALL_MOLMEC_MINIMIZATION_CONJUGATEGRADIENT_H 

#ifndef BALL_MOLMEC_MINIMIZATION_ENERGYMINIMIZER_H
# include <BALL/MOLMEC/MINIMIZATION/energyMinimizer.h>
#endif

#ifndef BALL_MOLMEC_MINIMIZATION_LINESEARCH_H
# include <BALL/MOLMEC/MINIMIZATION/lineSearch.h>
#endif

namespace BALL
{
  class BALL_EXPORT ConjugateGradientMinimizer 
    : public EnergyMinimizer
  {
    public:
      
      
      enum UpdateMethod
      {
        POLAK_RIBIERE = 1,
        
        FLETCHER_REEVES = 2,
        
        SHANNO = 3
      };
      

      
      struct Option
      {
        static const char* UPDATE_METHOD; 
      };
      
      struct BALL_EXPORT Default
      {
        static const Size UPDATE_METHOD;
      };
      

      
      BALL_CREATE(ConjugateGradientMinimizer)
      
      
      ConjugateGradientMinimizer();
      
      ConjugateGradientMinimizer(ForceField& force_field);
      
      ConjugateGradientMinimizer(ForceField& force_field,SnapShotManager *ssm);
      
      ConjugateGradientMinimizer(ForceField& force_field, 
                                 SnapShotManager* ssm, const Options& options);
      
      ConjugateGradientMinimizer(ForceField& force_field, const Options& options);
      
      ConjugateGradientMinimizer(const ConjugateGradientMinimizer& rhs);
      
      virtual ~ConjugateGradientMinimizer();
      

      
      const ConjugateGradientMinimizer& operator = (const ConjugateGradientMinimizer& rhs);
      

      
      virtual bool specificSetup();
      

      
      void setUpdateMethod(UpdateMethod method);
      
      UpdateMethod getUpdateMethod() const;
      
      virtual double findStep();
      
      virtual void updateDirection();
      
      virtual bool minimize(Size iterations = 0, bool resume = false); 
      
    protected:
    

      
      LineSearch line_search_;
      
      Gradient unscaled_direction_;
      
      Size number_of_atoms_;
      
      Size updt_method_;
      
      bool first_iter_;
      
      double old_gtg_;
      
      vector<Vector3> a_i_;
      
      vector<Vector3> b_i_;
       
      vector<Vector3> p_t_;
       
      vector<Vector3> y_t_;
       
      vector<Vector3> p_i_;
                 
      vector<Vector3> y_i_;
      
      double D_1_;
      
      double D_4_;
      
      Size restart_frequency_;
      
      Size last_restart_iter_;
      
    
  };
} // end of namespace BALL

#endif // BALL_MOLMEC_MINIMIZATION_CONJUGATEGRADIENT_H 

---