BALL::ShiftedLVMMMinimizer Class Reference
[Energy Minimizer]

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

Inheritance diagram for BALL::ShiftedLVMMMinimizer:

Classes
struct	Default
struct	Option
Public Types
Enums

enum	UpdateMethod { RANK_1 = 1, RANK_2 = 2 }
enum	CorrectionParameter { UNIT_VALUE = 1, BALANCING_VALUE = 2, SQUARE_ROOT = 3, GEOMETRIC_MEAN = 4, RATIO_OF_SHIFT_PARAMS = 5 }
Public Member Functions
Constructors and Destructors

	ShiftedLVMMMinimizer ()
	ShiftedLVMMMinimizer (ForceField &force_field)
	ShiftedLVMMMinimizer (ForceField &force_field, SnapShotManager *ssm)
	ShiftedLVMMMinimizer (ForceField &force_field, SnapShotManager *ssm, const Options &options)
	ShiftedLVMMMinimizer (ForceField &force_field, const Options &options)
	ShiftedLVMMMinimizer (const ShiftedLVMMMinimizer &rhs)
virtual	~ShiftedLVMMMinimizer ()
Assignments

const ShiftedLVMMMinimizer &	operator= (const ShiftedLVMMMinimizer &rhs)
Setup methods. They do all necessary preparations.

virtual bool	specificSetup ()
Accessors

void	setUpdateMethod (UpdateMethod updt)
UpdateMethod	getUpdateMethod () const
void	setCorrectionParameter (CorrectionParameter corr)
CorrectionParameter	getCorrectionParameter () const
void	setMaxNumOfColumns (Size num)
Size	getMaxNumOfColumns () const
virtual double	findStep ()
virtual void	updateDirection ()
virtual bool	minimize (Size iterations=0, bool resume=false)
Protected Attributes
Protected Attributes

LineSearch	line_search_
bool	first_iter_
Size	number_of_atoms_
Size	max_number_of_cols_
Size	curr_number_of_cols_
Size	updt_method_
Size	corr_par_
double	prev_shift_val_
vector< Vector3 >	shift_s_
vector< Vector3 >	grad_diff_
vector< float >	updt_u_
vector< float >	updt_v_
vector< Vector3 >	shifted_direction_
vector< Vector3 >	hess_factor_
vector< Vector3 >	initial_atoms_

Detailed Description

Shifted limited-memory variable metric methods minimizer. A minimizer for geometry optimization based upon the shifted limited-memory variable metric methods proposed in

[1] Vlcek J., Luksan L.. New variable metric methods for unconstrained minimization covering the large-scale case. Report V-876, Prague, ICS AS CR, 2002.

[2] Vlcek J., Luksan L.. Additional properties of shifted variable metric methods. Report V-899, Prague, ICS AS CR, 2004.

[3] Vlcek J., Luksan L.. Shifted limited-memory variable metric methods for large-scale unconstrained optimization. Journal of Computational and Applied Mathematics 186 (2), pp. 365-390.

Definition at line 36 of file shiftedLVMM.h.

Member Enumeration Documentation

enum BALL::ShiftedLVMMMinimizer::CorrectionParameter

The different correction parameters implemented.

Enumerator:

UNIT_VALUE	Unit value, i.e. rho = 1.0.
BALANCING_VALUE	Balancing value.
SQUARE_ROOT	Square root.
GEOMETRIC_MEAN	Geometric mean.
RATIO_OF_SHIFT_PARAMS	Ratio of shift parameters.

Definition at line 106 of file shiftedLVMM.h.

enum BALL::ShiftedLVMMMinimizer::UpdateMethod

The different variationally derived methods implemented.

Enumerator:

RANK_1	Rank 1 variationally derived method.
RANK_2	Rank 2 variationally derived method.

Definition at line 93 of file shiftedLVMM.h.

Constructor & Destructor Documentation

BALL::ShiftedLVMMMinimizer::ShiftedLVMMMinimizer ( )

Default constructor.

BALL::ShiftedLVMMMinimizer::ShiftedLVMMMinimizer ( ForceField & force_field )

Constructor expecting a valid force field

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

Constructor expecting a valid force field and a snapshot manager

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

Constructor expecting a valid force field, a snapshot manager and options

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

Constructor expecting a valid force field and options

BALL::ShiftedLVMMMinimizer::ShiftedLVMMMinimizer ( const ShiftedLVMMMinimizer & rhs )

Copy constructor

virtual BALL::ShiftedLVMMMinimizer::~ShiftedLVMMMinimizer ( ) [virtual]

Destructor.

Member Function Documentation

virtual double BALL::ShiftedLVMMMinimizer::findStep ( ) [virtual]

Calculate the next step. First, this method updates the model. 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.

CorrectionParameter BALL::ShiftedLVMMMinimizer::getCorrectionParameter ( ) const

Return the correction parameter

Size BALL::ShiftedLVMMMinimizer::getMaxNumOfColumns ( ) const

Return the maximum number of columns of the factor of the shifted inverse hessian approximation.

UpdateMethod BALL::ShiftedLVMMMinimizer::getUpdateMethod ( ) const

Return the update method

virtual bool BALL::ShiftedLVMMMinimizer::minimize	(	Size	iterations = `0`,
		bool	resume = `false`
	)			`[virtual]`

Minimize the energy of the system. 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: