BALL::VIEW::MinimizationDialog Class Reference

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

Inheritance diagram for BALL::VIEW::MinimizationDialog:

Public Slots
virtual void	accept ()
void	advancedOptions ()
	Show an dialog for setting the options of the currently selected force field. More...

Public Member Functions
	MinimizationDialog (QWidget *parent=NULL, const char *name="MinimizationDialog")
	Constructor. More...
virtual	~MinimizationDialog ()
	Destructor. More...
Size	getMaxIterations () const
	Get the maximum number of iterations of the minimizer. More...
void	setMaxIterations (Size n)
	Set the maximum number of iterations for the minimizer. More...
Size	getRefresh () const
	Get the number of steps between the Scene refresh. More...
void	setRefresh (Size n)
	Set the number of steps between the Scene refreshs. More...
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. More...
Position	selectedForceField () const
	Return the ID of the selected forcefield (see enum values in MolecularStructure) More...
Public Member Functions inherited from BALL::VIEW::PreferencesEntry
	PreferencesEntry ()
virtual	~PreferencesEntry ()
virtual void	writePreferenceEntries (INIFile &inifile)
	Store the settings of all registered objects. More...
virtual void	readPreferenceEntries (const INIFile &inifile)
	Restore the settings of all registered objects. More...
void	setINIFileSectionName (const String &name)
	Set the name for the section in the INIFile. More...
const String &	getINIFileSectionName () const
	Get the name for the section in the INIFile. More...
void	setWidgetStackName (const String &name)
StackPages &	getStackPages ()
	Return all pages, that are to be shown in a parent QStackedWidget. More...
void	setWidgetStack (QStackedWidget *stack)
virtual void	showStackPage (Position nr)
	Show the specified page in the QStackedWidget. More...
virtual void	showStackPage (QWidget *widget)
	Show the specified page in the QStackedWidget. More...
virtual Position	currentStackPage () const
	Get the currently shown page in the QStackedWidget. More...
virtual void	restoreDefaultValues (bool all=false)
	Set all registered objects to their default values. More...
virtual void	storeValues ()
virtual void	restoreValues (bool all=false)
virtual void	dump (std::ostream &s=std::cout, Size depth=0) const

Private Attributes
AmberConfigurationDialog *	amber_dialog_
CharmmConfigurationDialog *	charmm_dialog_
MMFF94ConfigurationDialog *	mmff_dialog_

Additional Inherited Members
Public Types inherited from BALL::VIEW::PreferencesEntry
typedef std::list< std::pair < QWidget *, String > >	StackPages
Protected Types inherited from BALL::VIEW::PreferencesEntry
typedef HashMap< const QObject *, String >	ValueMap
Protected Member Functions inherited from BALL::VIEW::PreferencesEntry
void	registerWidgets_ ()
void	registerObject_ (QObject *widget)
void	unregisterObject_ (QObject *widget)
void	registerWidgetForHelpSystem_ (const QWidget *widget, const String &url)
void	restoreValues_ (bool all, const ValueMap &map)
void	insertStackEntry_ (QWidget *, const String &name)
bool	isSupported_ (QObject &widget)
bool	getValue_ (const QObject *widget, String &value)
bool	setValue_ (QObject *widget, const String &value)
Protected Attributes inherited from BALL::VIEW::PreferencesEntry
String	inifile_section_name_
HashSet< QObject * >	registered_objects_
ValueMap	default_values_
ValueMap	last_values_
QStackedWidget *	widget_stack_
StackPages	stack_pages_

Detailed Description

Dialog for performing energy minimisations

Definition at line 29 of file minimizationDialog.h.

Constructor & Destructor Documentation

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

Constructor.

virtual BALL::VIEW::MinimizationDialog::~MinimizationDialog ( )

virtual

Destructor.

Member Function Documentation

virtual void BALL::VIEW::MinimizationDialog::accept ( )

virtualslot

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

)

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.