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dockingController.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: dockingController.h,v 1.2.12.2 2007/03/26 07:26:29 amoll Exp $
//
#ifndef BALL_WIDGETS_DOCKINGCONTROLLER_H
#define BALL_WIDGETS_DOCKINGCONTROLLER_H
#ifndef BALL_VIEW_KERNEL_MODULARWIDGET_H
# include <BALL/VIEW/KERNEL/modularWidget.h>
#endif
#ifndef BALL_VIEW_DIALOGS_DOCKDIALOG_H
# include <BALL/VIEW/DIALOGS/dockDialog.h>
#endif
namespace BALL
{
class ConformationSet;
class DockingAlgorithm;
class EnergeticEvaluation;
namespace VIEW
{
class DockProgressDialog;
class DockResultDialog;
class DockingThread;
class BALL_VIEW_EXPORT DockingController
: public QWidget,
public ModularWidget
{
Q_OBJECT
public:
BALL_EMBEDDABLE(DockingController, ModularWidget)
enum Algorithm
{
GEOMETRIC_FIT = 1
};
enum ScoringFunction
{
DEFAULT = 0,
AMBER_FF,
MMFF94_FF,
SELECTED_FF,
RANDOM
};
DockingController(QWidget* parent = 0, const char* name = 0);
virtual ~DockingController();
const DockingController& operator =(const DockingController& dock_controller);
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);
virtual void runDocking(bool is_redock);
DockDialog& getDockDialog() ;
virtual EnergeticEvaluation* createEvaluationMethod(Index method);
public Q_SLOTS:
void startDocking();
protected:
bool runScoring_(ConformationSet* conformation_set);
private:
DockingController(const DockingController& dock_controller);
DockDialog dock_dialog_;
DockResultDialog* dock_result_dialog_;
DockProgressDialog* progress_dialog_;
DockingAlgorithm* dock_alg_;
QAction* action_;
DockingThread* thread_;
};
} // end of namespace View
} // end of namespace BALL
#endif
BALL_VIEW_EXPORT
#define BALL_VIEW_EXPORT
Definition COMMON/global.h:52
BALL::ConformationSet
Definition conformationSet.h:33
BALL::DockingAlgorithm
Definition dockingAlgorithm.h:46
BALL::EnergeticEvaluation
Definition energeticEvaluation.h:21
BALL::INIFile
Definition INIFile.h:29
BALL::VIEW::DockDialog
Definition dockDialog.h:56
BALL::VIEW::DockProgressDialog
Definition dockProgressDialog.h:36
BALL::VIEW::DockResultDialog
Definition dockResultDialog.h:31
BALL::VIEW::DockingController::getDockDialog
DockDialog & getDockDialog()
Get docking dialog.
BALL::VIEW::DockingController::onNotify
virtual void onNotify(Message *message)
BALL::VIEW::DockingController::runDocking
virtual void runDocking(bool is_redock)
BALL::VIEW::DockingController::Algorithm
Algorithm
Definition dockingController.h:60
BALL::VIEW::DockingController::GEOMETRIC_FIT
@ GEOMETRIC_FIT
Definition dockingController.h:61
BALL::VIEW::DockingController::initializeWidget
virtual void initializeWidget(MainControl &main_control)
BALL::VIEW::DockingController::~DockingController
virtual ~DockingController()
Destructor.
BALL::VIEW::DockingController::createEvaluationMethod
virtual EnergeticEvaluation * createEvaluationMethod(Index method)
BALL::VIEW::DockingController::startDocking
void startDocking()
BALL::VIEW::DockingController::runScoring_
bool runScoring_(ConformationSet *conformation_set)
BALL::VIEW::DockingController::ScoringFunction
ScoringFunction
Definition dockingController.h:70
BALL::VIEW::DockingController::SELECTED_FF
@ SELECTED_FF
Definition dockingController.h:74
BALL::VIEW::DockingController::RANDOM
@ RANDOM
Definition dockingController.h:75
BALL::VIEW::DockingController::MMFF94_FF
@ MMFF94_FF
Definition dockingController.h:73
BALL::VIEW::DockingController::AMBER_FF
@ AMBER_FF
Definition dockingController.h:72
BALL::VIEW::DockingController::DEFAULT
@ DEFAULT
Definition dockingController.h:71
BALL::VIEW::DockingController::DockingController
DockingController(QWidget *parent=0, const char *name=0)
Default Constructor.
BALL::VIEW::DockingController::writePreferences
virtual void writePreferences(INIFile &file)
BALL::VIEW::DockingController::checkMenu
virtual void checkMenu(MainControl &main_control)
BALL::VIEW::DockingController::fetchPreferences
virtual void fetchPreferences(INIFile &file)
BALL::VIEW::DockingThread
Thread for Docking.
Definition threads.h:277
BALL::VIEW::MainControl
Definition mainControl.h:118
BALL::VIEW::Message
Definition message.h:53
BALL::VIEW::ModularWidget::ModularWidget
ModularWidget(const char *name="<ModularWidget>")
QWidget
dockDialog.h
BALL_EMBEDDABLE
#define BALL_EMBEDDABLE(TYPE, BASE)
Definition embeddable.h:31
modularWidget.h
BALL::VIEW
Definition constraints.h:35
BALL
Definition constants.h:13
BALL::Index
BALL_INDEX_TYPE Index
Definition COMMON/global.h:105