VIEW::DockingController Class Reference
[Modular Widgets]

Class for docking two systems. More...

#include <dockingController.h>

Inheritance diagram for VIEW::DockingController:

List of all members.

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) throw ()
	Shows docking dialog, checks which algorithm is chosen and creates new DockingAlgorithm object.
DockDialog &	getDockDialog () throw ()
	Get docking dialog.
virtual EnergeticEvaluation *	createEvaluationMethod (Index method)
Constructors, Destructors, and Assignment
	DockingController (QWidget *parent=0, const char *name=0) throw ()
	Default Constructor.
virtual	~DockingController () throw ()
	Destructor.
const DockingController &	operator= (const DockingController &dock_controller) throw ()
	Assignment operator.
ModularWidget methods
virtual void	initializeWidget (MainControl &main_control) throw ()
	Initializes the popup menu Molecular Mechanics with its checkable submenu Docking .
virtual void	fetchPreferences (INIFile &file) throw ()
	Fetches the preferences from the INIFile.
virtual void	writePreferences (INIFile &file) throw ()
	Writes the preferences to the INIFile.
virtual void	checkMenu (MainControl &main_control) throw ()
	Updates the state of menu entry Docking in the popup menu Molecular Mechanics .
virtual void	onNotify (Message *message) throw ()
	Message handling method.
Protected Member Functions
bool	runScoring_ (ConformationSet *conformation_set) throw ()
	Applies scoring function which user has chosen.

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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.

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Member Enumeration Documentation

enum 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 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

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Member Function Documentation

virtual void VIEW::DockingController::checkMenu (  MainControl &  main_control  )  throw () [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 VIEW::ModularWidget.

virtual void VIEW::DockingController::fetchPreferences (  INIFile &  file  )  throw () [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 VIEW::ModularWidget.

virtual void VIEW::DockingController::initializeWidget (  MainControl &  main_control  )  throw () [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 VIEW::ModularWidget.

virtual void VIEW::DockingController::onNotify (  Message *  message  )  throw () [virtual]

Message handling method. Catches DockingFinishedMessage and ShowDockResultMessage . Parameters: message  the pointer to the message that should be processed Reimplemented from VIEW::ConnectionObject.

virtual void VIEW::DockingController::runDocking (  bool  is_redock  )  throw () [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 VIEW::DockingController::runScoring_ (  ConformationSet *  conformation_set  )  throw () [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 VIEW::DockingController::startDocking (   )  [slot]

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

virtual void VIEW::DockingController::writePreferences (  INIFile &  file  )  throw () [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 VIEW::ModularWidget.