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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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::EnergyMinimizer::EnergyMinimizer
EnergyMinimizer()
BALL::EnergyMinimizer::options
Options options
Definition energyMinimizer.h:434
BALL::ForceField
Definition forceField.h:86
BALL::LineSearch
Definition lineSearch.h:33
BALL::Options
Definition options.h:48
BALL::SnapShotManager
Definition snapShotManager.h:34
BALL::SteepestDescentMinimizer::minimize
virtual bool minimize(Size steps=0, bool resume=false)
BALL::SteepestDescentMinimizer::line_search_
LineSearch line_search_
Definition steepestDescent.h:121
BALL::SteepestDescentMinimizer::findStep
virtual double findStep()
BALL::SteepestDescentMinimizer::updateDirection
virtual void updateDirection()
BALL::SteepestDescentMinimizer::SteepestDescentMinimizer
SteepestDescentMinimizer()
BALL::SteepestDescentMinimizer::specificSetup
virtual bool specificSetup()
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
energyMinimizer.h
lineSearch.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114