BALL::VIEW::MolecularDynamicsDialog Class Reference

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

Inheritance diagram for BALL::VIEW::MolecularDynamicsDialog:

Public Slots
virtual void	accept ()

Public Member Functions
	MolecularDynamicsDialog (QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
virtual	~MolecularDynamicsDialog ()
float	getSimulationTime () const
Size	getNumberOfSteps () const
void	setNumberOfSteps (Size steps)
void	setTimeStep (float time)
float	getTimeStep () const
bool	useMicroCanonical () const
void	setMicroCanonical (bool state)
void	setTemperature (float temperature)
float	getTemperature () const
QString	getDCDFile () const
void	setDCDFile (const String &name)
Size	getStepsBetweenRefreshs () const
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

Protected Slots
virtual void	enableDCDFileSelected ()
void	advancedOptions ()
void	chooseDCDFile ()
void	timeChanged ()

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 MD simulations

Definition at line 29 of file molecularDynamicsDialog.h.

Constructor & Destructor Documentation

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

virtual BALL::VIEW::MolecularDynamicsDialog::~MolecularDynamicsDialog ( )

virtual

Member Function Documentation

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

virtualslot

void BALL::VIEW::MolecularDynamicsDialog::advancedOptions ( )

protectedslot

void BALL::VIEW::MolecularDynamicsDialog::chooseDCDFile ( )

protectedslot

virtual void BALL::VIEW::MolecularDynamicsDialog::enableDCDFileSelected ( )

protectedvirtualslot

QString BALL::VIEW::MolecularDynamicsDialog::getDCDFile

(

)

const

Size BALL::VIEW::MolecularDynamicsDialog::getNumberOfSteps

(

)

const

float BALL::VIEW::MolecularDynamicsDialog::getSimulationTime

(

)

const

Size BALL::VIEW::MolecularDynamicsDialog::getStepsBetweenRefreshs

(

)

const

float BALL::VIEW::MolecularDynamicsDialog::getTemperature

(

)

const

float BALL::VIEW::MolecularDynamicsDialog::getTimeStep

(

)

const

Position BALL::VIEW::MolecularDynamicsDialog::selectedForceField

(

)

const

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

void BALL::VIEW::MolecularDynamicsDialog::selectForceField

(

Position

nr

)

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

void BALL::VIEW::MolecularDynamicsDialog::setAmberDialog

(

AmberConfigurationDialog *

amber_dialog

)

void BALL::VIEW::MolecularDynamicsDialog::setCharmmDialog

(

CharmmConfigurationDialog *

charmm_dialog

)

void BALL::VIEW::MolecularDynamicsDialog::setDCDFile

(

const String &

name

)

void BALL::VIEW::MolecularDynamicsDialog::setMicroCanonical

(

bool

state

)

void BALL::VIEW::MolecularDynamicsDialog::setMMFF94Dialog

(

MMFF94ConfigurationDialog *

dialog

)

void BALL::VIEW::MolecularDynamicsDialog::setNumberOfSteps

(

Size

steps

)

void BALL::VIEW::MolecularDynamicsDialog::setTemperature

(

float

temperature

)

void BALL::VIEW::MolecularDynamicsDialog::setTimeStep

(

float

time

)

void BALL::VIEW::MolecularDynamicsDialog::timeChanged ( )

protectedslot

bool BALL::VIEW::MolecularDynamicsDialog::useMicroCanonical

(

)

const

Member Data Documentation

AmberConfigurationDialog* BALL::VIEW::MolecularDynamicsDialog::amber_dialog_

private

Definition at line 113 of file molecularDynamicsDialog.h.

CharmmConfigurationDialog* BALL::VIEW::MolecularDynamicsDialog::charmm_dialog_

private

Definition at line 114 of file molecularDynamicsDialog.h.

MMFF94ConfigurationDialog* BALL::VIEW::MolecularDynamicsDialog::mmff_dialog_

private

Definition at line 115 of file molecularDynamicsDialog.h.