shiftedLVMM.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: shiftedLVMM.h,v 1.1.4.6 2007/08/07 09:12:35 aleru Exp $ 
//

#ifndef BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_H 
#define BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_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 ShiftedLVMMMinimizer 
    : public EnergyMinimizer
  {
    public:
      
      BALL_CREATE(ShiftedLVMMMinimizer)
      
      
      
      
      struct Option
      {
        static const char* UPDATE_METHOD;
      
        static const char* CORRECTION_PARAMETER;
        
        static const char* NUM_OF_COLUMNS;
      };
      
      struct BALL_EXPORT Default
      {
        static const Size UPDATE_METHOD;
      
        static const Size CORRECTION_PARAMETER;
        
        static const Size NUM_OF_COLUMNS;
      };
    

      
      enum UpdateMethod
      {
        RANK_1 = 1,
        
        RANK_2 = 2
      };
    
      enum CorrectionParameter
      {
        UNIT_VALUE = 1,
      
        BALANCING_VALUE = 2,
        
        SQUARE_ROOT = 3,
        
        GEOMETRIC_MEAN = 4,
        
        RATIO_OF_SHIFT_PARAMS = 5
      };
      

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

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

      
      virtual bool specificSetup();
      

      
      void setUpdateMethod(UpdateMethod updt);
      
      UpdateMethod getUpdateMethod() const;
      
      void setCorrectionParameter(CorrectionParameter corr);
      
      CorrectionParameter getCorrectionParameter() const;
      
      void setMaxNumOfColumns(Size num);
      
      Size getMaxNumOfColumns() 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_number_of_cols_;
      
      Size curr_number_of_cols_;
      
      Size updt_method_;
      
      Size corr_par_;
      
      double prev_shift_val_;
      
      vector<Vector3> shift_s_;
      
      vector<Vector3> grad_diff_;
      
      vector<float> updt_u_;
      
      vector<float> updt_v_;
      
      vector<Vector3> shifted_direction_;
      
      vector<Vector3> hess_factor_;
      
      vector<Vector3> initial_atoms_;
      
      
  };
} // end of namespace BALL

#endif // BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_H