BALL::VIEW::DockingController Class Reference
[Modular Widgets]

Class for docking two systems. More...

#include <dockingController.h>

Inheritance diagram for BALL::VIEW::DockingController:

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Public Types
Enumerations
enum	Algorithm { GEOMETRIC_FIT = 1 }
	Enumeration which contains the docking algorithms. More...
enum	ScoringFunction { DEFAULT = 0, AMBER_FF, MMFF94_FF, SELECTED_FF, RANDOM }
	Enumeration which contains the scoring functions. More...
Public Slots
void	startDocking ()
	Is called when docking is started by clicking on menu entry Docking .
Public Member Functions
virtual void	runDocking (bool is_redock)
	Shows docking dialog, checks which algorithm is chosen and creates new DockingAlgorithm object.
DockDialog &	getDockDialog ()
	Get docking dialog.
virtual EnergeticEvaluation *	createEvaluationMethod (Index method)
Constructors, Destructors, and Assignment
	DockingController (QWidget parent=0, const char name=0)
	Default Constructor.
virtual	~DockingController ()
	Destructor.
const DockingController &	operator= (const DockingController &dock_controller)
	Assignment operator.
ModularWidget methods
virtual void	initializeWidget (MainControl &main_control)
	Initializes the popup menu Molecular Mechanics with its checkable submenu Docking .
virtual void	fetchPreferences (INIFile &file)
	Fetches the preferences from the INIFile.
virtual void	writePreferences (INIFile &file)
	Writes the preferences to the INIFile.
virtual void	checkMenu (MainControl &main_control)
	Updates the state of menu entry Docking in the popup menu Molecular Mechanics .
virtual void	onNotify (Message *message)
	Message handling method.
Protected Member Functions
bool	runScoring_ (ConformationSet *conformation_set)
	Applies scoring function which user has chosen.

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.

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)

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

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 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.

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.

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