BALL::VIEW::MinimizationDialog Class Reference
[QT Dialogs]

#include <BALL/VIEW/DIALOGS/minimizationDialog.h>

Inheritance diagram for BALL::VIEW::MinimizationDialog:

[legend]

List of all members.

Public Slots
virtual void	accept ()
void	advancedOptions ()
	Show an dialog for setting the options of the currently selected force field.
Public Member Functions
	MinimizationDialog (QWidget *parent=NULL, const char *name="MinimizationDialog")
	Constructor.
virtual	~MinimizationDialog ()
	Destructor.
Size	getMaxIterations () const
	Get the maximum number of iterations of the minimizer.
void	setMaxIterations (Size n)
	Set the maximum number of iterations for the minimizer.
Size	getRefresh () const
	Get the number of steps between the Scene refresh.
void	setRefresh (Size n)
	Set the number of steps between the Scene refreshs.
double	getMaxGradient () const
void	setMaxGradient (double max_gradient)
double	getEnergyDifference () const
void	setEnergyDifference (double energy_difference)
bool	getUseStrangLBFGS () const
void	setUseStrangLBFGS (bool use_LBFGS)
bool	getUseShiftedLVMM () const
void	setUseShiftedLVMM (bool use_shifted)
bool	getUseConjugateGradient () const
void	setUseConjugateGradient (bool use_CG)
void	setAmberDialog (AmberConfigurationDialog *amber_dialog)
void	setCharmmDialog (CharmmConfigurationDialog *charmm_dialog)
void	setMMFF94Dialog (MMFF94ConfigurationDialog *dialog)
void	selectForceField (Position nr)
	Select the forcefield, nr are the enum values in MolecularStructure.
Position	selectedForceField () const
	Return the ID of the selected forcefield (see enum values in MolecularStructure).
Private Attributes
AmberConfigurationDialog *	amber_dialog_
CharmmConfigurationDialog *	charmm_dialog_
MMFF94ConfigurationDialog *	mmff_dialog_

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Detailed Description

Dialog for performing energy minimisations

Definition at line 29 of file minimizationDialog.h.

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Constructor & Destructor Documentation

BALL::VIEW::MinimizationDialog::MinimizationDialog	(	QWidget *	parent = NULL,
		const char *	name = "MinimizationDialog"
	)

Constructor.

virtual BALL::VIEW::MinimizationDialog::~MinimizationDialog

(

)

[virtual]

Destructor.

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Member Function Documentation

virtual void BALL::VIEW::MinimizationDialog::accept

(

)

[virtual, slot]

void BALL::VIEW::MinimizationDialog::advancedOptions

(

)

[slot]

Show an dialog for setting the options of the currently selected force field.

double BALL::VIEW::MinimizationDialog::getEnergyDifference

(

)

const

double BALL::VIEW::MinimizationDialog::getMaxGradient

(

)

const

Size BALL::VIEW::MinimizationDialog::getMaxIterations

(

)

const

Get the maximum number of iterations of the minimizer.

Size BALL::VIEW::MinimizationDialog::getRefresh

(

)

const

Get the number of steps between the Scene refresh.

bool BALL::VIEW::MinimizationDialog::getUseConjugateGradient

(

)

const

bool BALL::VIEW::MinimizationDialog::getUseShiftedLVMM

(

)

const

bool BALL::VIEW::MinimizationDialog::getUseStrangLBFGS

(

)

const

Position BALL::VIEW::MinimizationDialog::selectedForceField

(

)

const

Return the ID of the selected forcefield (see enum values in MolecularStructure).

void BALL::VIEW::MinimizationDialog::selectForceField

(

Position

nr

)

Select the forcefield, nr are the enum values in MolecularStructure.

void BALL::VIEW::MinimizationDialog::setAmberDialog

(

AmberConfigurationDialog *

amber_dialog

)

Set the dialog for the AMBER Configuration. Called by MolecularStructure.

void BALL::VIEW::MinimizationDialog::setCharmmDialog

(

CharmmConfigurationDialog *

charmm_dialog

)

Set the dialog for the CHARMM Configuration. Called by MolecularStructure.

void BALL::VIEW::MinimizationDialog::setEnergyDifference

(

double

energy_difference

)

void BALL::VIEW::MinimizationDialog::setMaxGradient

(

double

max_gradient

)

void BALL::VIEW::MinimizationDialog::setMaxIterations

(

Size

n

)

Set the maximum number of iterations for the minimizer.

void BALL::VIEW::MinimizationDialog::setMMFF94Dialog

(

MMFF94ConfigurationDialog *

dialog

)

void BALL::VIEW::MinimizationDialog::setRefresh

(

Size

n

)

Set the number of steps between the Scene refreshs.

void BALL::VIEW::MinimizationDialog::setUseConjugateGradient

(

bool

use_CG

)

void BALL::VIEW::MinimizationDialog::setUseShiftedLVMM

(

bool

use_shifted

)

void BALL::VIEW::MinimizationDialog::setUseStrangLBFGS

(

bool

use_LBFGS

)

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Member Data Documentation

AmberConfigurationDialog* BALL::VIEW::MinimizationDialog::amber_dialog_ [private]

Definition at line 114 of file minimizationDialog.h.

CharmmConfigurationDialog* BALL::VIEW::MinimizationDialog::charmm_dialog_ [private]

Definition at line 115 of file minimizationDialog.h.

MMFF94ConfigurationDialog* BALL::VIEW::MinimizationDialog::mmff_dialog_ [private]

Definition at line 116 of file minimizationDialog.h.