BALL::SteepestDescentMinimizer Class Reference
[Energy Minimizer]

#include <BALL/MOLMEC/MINIMIZATION/steepestDescent.h>

Inheritance diagram for BALL::SteepestDescentMinimizer:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	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 ()
Assignments
const SteepestDescentMinimizer &	operator= (const SteepestDescentMinimizer &minimizer)
Setup methods
virtual bool	specificSetup ()
Accessors
virtual bool	minimize (Size steps=0, bool resume=false)
virtual double	findStep ()
virtual void	updateDirection ()
Protected Attributes
Protected Attributes
LineSearch	line_search_

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Detailed Description

A minimizer for geometry optimization based on steepest descent steps.

Definition at line 23 of file steepestDescent.h.

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Constructor & Destructor Documentation

BALL::SteepestDescentMinimizer::SteepestDescentMinimizer

(

)

Default constructor.

BALL::SteepestDescentMinimizer::SteepestDescentMinimizer

(

ForceField &

force_field

)

Constructor.

BALL::SteepestDescentMinimizer::SteepestDescentMinimizer	(	ForceField &	force_field,
		SnapShotManager *	ssm
	)

Constructor.

BALL::SteepestDescentMinimizer::SteepestDescentMinimizer	(	ForceField &	force_field,
		const Options &	options
	)

Constructor.

BALL::SteepestDescentMinimizer::SteepestDescentMinimizer	(	ForceField &	force_field,
		SnapShotManager *	ssm,
		const Options &	options
	)

Constructor.

BALL::SteepestDescentMinimizer::SteepestDescentMinimizer

(

const SteepestDescentMinimizer &

minimizer

)

Copy constructor

virtual BALL::SteepestDescentMinimizer::~SteepestDescentMinimizer

(

)

[virtual]

Destructor.

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Member Function Documentation

virtual double BALL::SteepestDescentMinimizer::findStep

(

)

[virtual]

Find the next step. First, this method calls updateDirection. Second, it performs a line search along the calculated direction afterwards.

Returns:

double if the line search found an acceptable solution, otherwise -1.

See also:

EnergyMinimizer::findStep

Reimplemented from BALL::EnergyMinimizer.

virtual bool BALL::SteepestDescentMinimizer::minimize	(	Size	steps = 0,
		bool	resume = false
	)			[virtual]

Minimize the energy of the system using steepest descent steps. This method executes at most iterations minimization steps. If the number of iterations is not given, the number specified in the options is taken.

Parameters:

	iterations	the maximum number of iterations
	resume	true to resume a previous run

See also:

EnergyMinimizer::minimize

Reimplemented from BALL::EnergyMinimizer.

const SteepestDescentMinimizer& BALL::SteepestDescentMinimizer::operator=

(

const SteepestDescentMinimizer &

minimizer

)

Assignment operator

virtual bool BALL::SteepestDescentMinimizer::specificSetup

(

)

[virtual]

Specific setup

Reimplemented from BALL::EnergyMinimizer.

virtual void BALL::SteepestDescentMinimizer::updateDirection

(

)

[virtual]

Update the search direction. This algorithm uses only steepest descent searches. Therefore, updateDirection only assigns direction to the last gradient computed.

Reimplemented from BALL::EnergyMinimizer.

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Member Data Documentation

LineSearch BALL::SteepestDescentMinimizer::line_search_ [protected]

The line search minimizer. This member is used to perform the line search in findStep

Definition at line 121 of file steepestDescent.h.