#include <BALL/VIEW/WIDGETS/dockingController.h>

Inheritance diagram for BALL::VIEW::DockingController:

Public Types
Enumerations
enum	Algorithm { GEOMETRIC_FIT = 1 }

enum	ScoringFunction { DEFAULT = 0, AMBER_FF, MMFF94_FF, SELECTED_FF, RANDOM }

Public Slots
void	startDocking ()

Public Member Functions
virtual void	runDocking (bool is_redock)

DockDialog &	getDockDialog ()
	Get docking dialog. More...

virtual EnergeticEvaluation *	createEvaluationMethod (Index method)

Constructors, Destructors, and Assignment
	DockingController (QWidget parent=0, const char name=0)
	Default Constructor. More...

virtual	~DockingController ()
	Destructor. More...

const DockingController &	operator= (const DockingController &dock_controller)
	Assignment operator. More...

ModularWidget methods
virtual void	initializeWidget (MainControl &main_control)

virtual void	fetchPreferences (INIFile &file)

virtual void	writePreferences (INIFile &file)

virtual void	checkMenu (MainControl &main_control)

virtual void	onNotify (Message *message)

Public Member Functions inherited from BALL::VIEW::ModularWidget
void	setWorkingDirFromFilename_ (String filename)

virtual void	showHelp (const String &url)

	ModularWidget (const char *name="<ModularWidget>")

	ModularWidget (const ModularWidget &widget)

virtual	~ModularWidget ()

virtual void	destroy ()

virtual void	clear ()

QAction *	insertMenuEntry (Position parent_id, const String &name, const QObject receiver=0, const char slot=0, const String &description="", QKeySequence accel=QKeySequence())

void	setMenuHint (const String &hint)

void	setMenuHelp (const String &url)

virtual void	registerForHelpSystem (const QObject *object, const String &url)

virtual void	addToolBarEntries (QToolBar *main_tb)

void	setIcon (const String &filename, bool add_to_main_toolbar=true)

virtual void	initializePreferencesTab (Preferences &preferences)

virtual void	finalizePreferencesTab (Preferences &preferences)

virtual void	applyPreferences ()

bool	lockComposites ()

bool	unlockComposites ()
	Unlock the Composites. More...

MainControl *	getMainControl () const

virtual void	setStatusbarText (const String &text, bool important=false)

virtual void	setStatusbarText (const QString &text, bool important=false)
	More...

String	getWorkingDir ()
	Implemented for convenience. More...

void	setWorkingDir (const String &dir)
	Implemented for convenience. More...

FragmentDB &	getFragmentDB () const

virtual void	dump (std::ostream &s=std::cout, Size depth=0) const

virtual void	finalizeWidget (MainControl &main_control)

virtual bool	canHandle (const String &) const

virtual bool	openFile (const String &)

Public Member Functions inherited from BALL::Embeddable
	Embeddable (const String &identifier="<Embeddable>")

	Embeddable (const Embeddable &embeddable)

virtual	~Embeddable ()

void	setIdentifier (const String &identifier)

const String &	getIdentifier () const

void	unregisterThis ()

virtual void	registerThis ()

Public Member Functions inherited from BALL::VIEW::ConnectionObject
	ConnectionObject ()

virtual	~ConnectionObject ()

void	registerConnectionObject (ConnectionObject &object)

void	unregisterConnectionObject (ConnectionObject &object)

bool	isConnectionObjectRegistered (const ConnectionObject &object)

ConnectionObject *	getParent () const

ConnectionObject *	getRoot ()

virtual bool	isValid () const

Protected Member Functions
bool	runScoring_ (ConformationSet *conformation_set)

Private Member Functions
	DockingController (const DockingController &dock_controller)

Private Attributes
DockDialog	dock_dialog_

DockResultDialog *	dock_result_dialog_

DockProgressDialog *	progress_dialog_

DockingAlgorithm *	dock_alg_
	Pointer to docking algorithm. More...

QAction *	action_
	Menu entry. More...

DockingThread *	thread_

Additional Inherited Members
Static Public Member Functions inherited from BALL::VIEW::ModularWidget
static void	registerWidget (ModularWidget *mwidget) throw (Exception::NullPointer)

Static Protected Member Functions inherited from BALL::Embeddable
static void	registerInstance_ (const std::type_info &type, const Embeddable *instance)

static void	unregisterInstance_ (const Embeddable *instance)

static Size	countInstances_ (const std::type_info &type)

static Embeddable *	getInstance_ (const std::type_info &type, Position index)

static Embeddable *	getInstance_ (const std::type_info &type, const String &identifier)

Protected Attributes inherited from BALL::VIEW::ModularWidget
QAction *	window_menu_entry_

bool	show_window_enty_

bool	default_visible_

QAction *	last_action_

QList< QAction * >	main_toolbar_actions_

Detailed Description

Class for docking two systems. It is responsible to show the docking dialog and start a docking caluclation with the options of the dialog. If BALLView was compiled with multithreading support it simultaneously shows the progress dialog. Finally it shows the result dialog.

Definition at line 37 of file dockingController.h.

Member Enumeration Documentation

enum BALL::VIEW::DockingController::Algorithm

Enumeration which contains the docking algorithms. The numbering corresponds to the order in the combobox of dock_dialog_ . If you want to add a new docking algorithm extend enumeration (0 corresponds to <select> item in ComboBox)

Enumerator
GEOMETRIC_FIT

Definition at line 59 of file dockingController.h.

enum BALL::VIEW::DockingController::ScoringFunction

Enumeration which contains the scoring functions. The numbering corresponds to the order in the combobox of dock_dialog_ . If you want to add a new scoring function extend enumeration

Enumerator
DEFAULT
AMBER_FF
MMFF94_FF
SELECTED_FF
RANDOM

Definition at line 69 of file dockingController.h.

Constructor & Destructor Documentation

BALL::VIEW::DockingController::DockingController	(	QWidget *	parent = `0`,
		const char *	name = `0`
	)

Default Constructor.

virtual BALL::VIEW::DockingController::~DockingController ( )

virtual

Destructor.

BALL::VIEW::DockingController::DockingController ( const DockingController & dock_controller )

private

Copy constructor Remark: Copy contructor is private because it is not completed. The copy constuctor of the QT widgets is private and cannot be called.

Member Function Documentation

virtual void BALL::VIEW::DockingController::checkMenu ( MainControl & main_control )

virtual

Updates the state of menu entry Docking in the popup menu Molecular Mechanics . Enables the menu entry if more than two composites are loaded. Disables the menu entry if less composites are loaded or if a simulation / calculation is running.

Reimplemented from BALL::VIEW::ModularWidget.

virtual EnergeticEvaluation* BALL::VIEW::DockingController::createEvaluationMethod ( Index method )

virtual

virtual void BALL::VIEW::DockingController::fetchPreferences ( INIFile & file )

virtual

Fetches the preferences from the INIFile. Calls DockDialog::fetchPreferences . This method will be called inside the method MainControl::show .

See Also: writePreferences

Reimplemented from BALL::VIEW::ModularWidget.

DockDialog& BALL::VIEW::DockingController::getDockDialog ( )

Get docking dialog.

virtual void BALL::VIEW::DockingController::initializeWidget ( MainControl & main_control )

virtual

Initializes the popup menu Molecular Mechanics with its checkable submenu Docking . Calls DockDialog::initializeWidget . It is called automatically immediately before the main application is started.

Parameters

main_control the MainControl object to be initialized

See Also: openDialog; finalizeWidget; insertMenuEntry

Reimplemented from BALL::VIEW::ModularWidget.

virtual void BALL::VIEW::DockingController::onNotify ( Message * message )

virtual

Message handling method. Catches DockingFinishedMessage and ShowDockResultMessage .

Parameters

message the pointer to the message that should be processed

Reimplemented from BALL::VIEW::ConnectionObject.

const DockingController& BALL::VIEW::DockingController::operator= ( const DockingController & dock_controller )

Assignment operator.

virtual void BALL::VIEW::DockingController::runDocking ( bool is_redock )

virtual

Shows docking dialog, checks which algorithm is chosen and creates new DockingAlgorithm object. Starts new Thread and fills/shows progress_dialog_ .

Parameters

is_redock flag that indicates if a docking or redocking should be run

bool BALL::VIEW::DockingController::runScoring_ ( ConformationSet * conformation_set )

protected

Applies scoring function which user has chosen. Then, creates new DockResult and adds new scoring to it. At the end, adds the docked system to BALLView structures and sends a NewDockResultMessage to insert the DockResult in DatasetControl. Is called in onNotify .

Parameters

conformation_set conformation set that contains the result of the docking algorithm

Returns: true if scoring function was succesfully applied; false if scoring function was not succesfully applied

void BALL::VIEW::DockingController::startDocking ( )

slot

Is called when docking is started by clicking on menu entry Docking . Calls runDocking(false) .

virtual void BALL::VIEW::DockingController::writePreferences ( INIFile & file )

virtual

Writes the preferences to the INIFile. Calls DockDialog::writePreferences . This method will be called inside the method MainControl::aboutToExit .

See Also: fetchPreferences

Reimplemented from BALL::VIEW::ModularWidget.

Member Data Documentation

QAction* BALL::VIEW::DockingController::action_

private

Menu entry.

Definition at line 185 of file dockingController.h.

DockingAlgorithm* BALL::VIEW::DockingController::dock_alg_

private

Pointer to docking algorithm.

Definition at line 182 of file dockingController.h.

DockDialog BALL::VIEW::DockingController::dock_dialog_

private

Dialog for docking and redocking

Definition at line 177 of file dockingController.h.

DockResultDialog* BALL::VIEW::DockingController::dock_result_dialog_

private

Definition at line 178 of file dockingController.h.

DockProgressDialog* BALL::VIEW::DockingController::progress_dialog_

private

Definition at line 179 of file dockingController.h.

DockingThread* BALL::VIEW::DockingController::thread_

private

Definition at line 187 of file dockingController.h.

Public Types

Public Slots

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation