steepestDescent.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: steepestDescent.h,v 1.24.20.4 2007/08/07 09:12:35 aleru Exp $
//
 
#ifndef BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
#define BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_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 SteepestDescentMinimizer 
    : public EnergyMinimizer
  {
    
    public:
      
      
      BALL_CREATE(SteepestDescentMinimizer)
      
      
      SteepestDescentMinimizer();
      
      SteepestDescentMinimizer(ForceField& force_field);
      
      SteepestDescentMinimizer(ForceField& force_field,SnapShotManager *ssm);
      
      SteepestDescentMinimizer(ForceField& force_field, const Options& options);
      
      SteepestDescentMinimizer(ForceField& force_field, SnapShotManager* ssm, const Options& options);
      
      SteepestDescentMinimizer(const SteepestDescentMinimizer& minimizer);
      
      virtual ~SteepestDescentMinimizer();
      

      
      const SteepestDescentMinimizer& operator = (const SteepestDescentMinimizer& minimizer);
      

      
      virtual bool specificSetup();
      

      
      virtual bool minimize(Size steps = 0, bool resume = false);
      
      virtual double findStep();
      
      virtual void updateDirection();
      
    protected:
      

      
      LineSearch line_search_;
      
  };
} // namespace BALL
 
#endif // BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H