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

Inheritance diagram for BALL::SteepestDescentMinimizer:

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 ()

Public Member Functions inherited from BALL::EnergyMinimizer
bool	operator== (const EnergyMinimizer &energy_minimizer)

	EnergyMinimizer ()

	EnergyMinimizer (ForceField &force_field)

	EnergyMinimizer (ForceField &force_field, const Options &options)

	EnergyMinimizer (const EnergyMinimizer &energy_minimizer)

virtual	~EnergyMinimizer ()

const EnergyMinimizer &	operator= (const EnergyMinimizer &energy_minimizer)

bool	isValid () const

bool	setup (ForceField &force_field)

bool	setup (ForceField &force_field, SnapShotManager *ssm)

bool	setup (ForceField &force_field, SnapShotManager *ssm, const Options &options)

bool	setup (ForceField &force_field, const Options &options)

virtual bool	isConverged () const

virtual double	updateEnergy ()

virtual void	updateForces ()

void	storeGradientEnergy ()

virtual void	printEnergy () const

virtual void	takeSnapShot () const

virtual void	finishIteration ()

Size	getNumberOfIterations () const

Gradient &	getDirection ()

Gradient &	getGradient ()

Gradient &	getInitialGradient ()

double	getEnergy () const

double &	getEnergy ()

double	getInitialEnergy () const

double &	getInitialEnergy ()

void	setNumberOfIterations (Size number_of_iterations)

Size	getMaxNumberOfIterations () const

void	setMaxNumberOfIterations (Size number_of_iterations)

void	setMaxSameEnergy (Size number)

Size	getMaxSameEnergy () const

void	setEnergyOutputFrequency (Size energy_output_frequency)

Size	getEnergyOutputFrequency () const

void	setEnergyDifferenceBound (float energy_difference_bound)

float	getEnergyDifferenceBound () const

void	setMaxGradient (float max_gradient)

float	getMaxGradient () const

void	setMaximumDisplacement (float maximum_displacement)

float	getMaximumDisplacement () const

void	setSnapShotFrequency (Size snapshot_frequency)

Size	getSnapShotFrequency () const

ForceField *	getForceField ()

Size	getForceUpdateCounter () const

Size	getEnergyUpdateCounter () const

void	enableEnergyAbortCondition (bool state)

bool	energyAbortConditionEnabled () const
	Query if the MDSimulation aborts if the Energy is greater than abort_energy_. More...

void	setEnergyToAbort (float value)

float	getEnergyToAbort () const

bool	wasAborted () const

Protected Attributes
Protected Attributes
LineSearch	line_search_

Protected Attributes inherited from BALL::EnergyMinimizer
Gradient	initial_grad_

Gradient	current_grad_

double	initial_energy_

double	current_energy_

Gradient	old_grad_

double	old_energy_

Gradient	direction_

bool	valid_

SnapShotManager *	snapshot_

ForceField *	force_field_

Size	number_of_iterations_

Size	maximal_number_of_iterations_

Size	energy_output_frequency_

Size	snapshot_frequency_

double	energy_difference_bound_

double	max_gradient_

Size	max_same_energy_

Size	same_energy_counter_

float	maximum_displacement_

Size	force_update_counter_

Size	energy_update_counter_

float	cutlo_

double	step_

bool	abort_by_energy_enabled_

float	abort_energy_

bool	aborted_

Additional Inherited Members
Public Attributes inherited from BALL::EnergyMinimizer
Options	options

Detailed Description

A minimizer for geometry optimization based on steepest descent steps.

Definition at line 23 of file steepestDescent.h.

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.

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 $\geq 0$ 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.

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.

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation