SteepestDescentMinimizer Class Reference
[Energy Minimizer]

A minimizer for geometry optimization based on steepest descent steps. More...

#include <steepestDescent.h>

Inheritance diagram for SteepestDescentMinimizer:

List of all members.

Public Member Functions
Constructors and Destructors
	SteepestDescentMinimizer ()
	Default constructor.
	SteepestDescentMinimizer (ForceField &force_field)
	Constructor.
	SteepestDescentMinimizer (ForceField &force_field, SnapShotManager *ssm)
	Constructor.
	SteepestDescentMinimizer (ForceField &force_field, const Options &options)
	Constructor.
	SteepestDescentMinimizer (ForceField &force_field, SnapShotManager *ssm, const Options &options)
	Constructor.
	SteepestDescentMinimizer (const SteepestDescentMinimizer &minimizer)
	Copy constructor.
virtual	~SteepestDescentMinimizer ()
	Destructor.
Assignments
const SteepestDescentMinimizer &	operator= (const SteepestDescentMinimizer &minimizer)
	Assignment operator.
Setup methods
virtual bool	specificSetup ()
	Specific setup.
Accessors
virtual bool	minimize (Size steps=0, bool resume=false)
	Minimize the energy of the system using steepest descent steps.
virtual double	findStep ()
	Find the next step.
virtual void	updateDirection ()
	Update the search direction.
Protected Attributes
Protected Attributes
LineSearch	line_search_
	The line search minimizer.

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Detailed Description

A minimizer for geometry optimization based on steepest descent steps.

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Constructor & Destructor Documentation

SteepestDescentMinimizer::SteepestDescentMinimizer (   )

Default constructor.

SteepestDescentMinimizer::SteepestDescentMinimizer (  ForceField &  force_field  )

Constructor.

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

Constructor.

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

Constructor.

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

Constructor.

virtual SteepestDescentMinimizer::~SteepestDescentMinimizer (   )  [virtual]

Destructor.

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Member Function Documentation

virtual double 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 EnergyMinimizer.

virtual bool 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 EnergyMinimizer.

virtual void 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 EnergyMinimizer.

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Member Data Documentation

LineSearch SteepestDescentMinimizer::line_search_ [protected]

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