strangLBFGS.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: strangLBFGS.h,v 1.1.4.6 2007/08/07 09:12:36 aleru Exp $ 
//

#ifndef BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H 
#define BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_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 StrangLBFGSMinimizer 
    : public EnergyMinimizer
  {
    public:
    
    BALL_CREATE(StrangLBFGSMinimizer)
    
      
      
      
      struct Option 
      {
        static const char* IMPROVED;
        
        static const char* NUM_OF_STORED_VECT_PAIRS;
      };
      
      struct BALL_EXPORT Default
      {
        static const bool IMPROVED;
        
        static const Size NUM_OF_STORED_VECT_PAIRS;
      };
      

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

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

      
      virtual bool specificSetup();
      

      
      void setMaxNumOfStoredVectPairs(Size num);
      
      Size getMaxNumOfStoredVectPairs() const;
      
      void setImprovedFlag(bool flag);
      
      bool getImprovedFlag() const;
      
      virtual double findStep();
      
      virtual void updateDirection();
      
      virtual bool minimize(Size iterations = 0, bool resume = false);
      
    protected:
      

      
      LineSearch line_search_;
      
      bool first_iter_;
      
      Size number_of_atoms_;
      
      Size max_num_of_vect_pairs_;
      
      Size curr_num_of_vect_pairs_;
      
      bool improved_;
      
      vector<float> rho_;
      
      vector<Vector3> stored_s_;
      
      vector<Vector3> stored_y_;
      
      vector<float> work_val_;
      
      Size index_of_free_vect_;
      
      std::vector<Vector3> initial_atoms_;
      
      
  };
} // end of namespace BALL

#endif // BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H