BALL  1.5.0
dockingController.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: dockingController.h,v 1.2.12.2 2007/03/26 07:26:29 amoll Exp $
5 //
6 
7 #ifndef BALL_WIDGETS_DOCKINGCONTROLLER_H
8 #define BALL_WIDGETS_DOCKINGCONTROLLER_H
9 
10 #ifndef BALL_VIEW_KERNEL_MODULARWIDGET_H
12 #endif
13 
14 #ifndef BALL_VIEW_DIALOGS_DOCKDIALOG_H
16 #endif
17 
18 namespace BALL
19 {
20  class ConformationSet;
21  class DockingAlgorithm;
22  class EnergeticEvaluation;
23 
24  namespace VIEW
25  {
26  class DockProgressDialog;
27  class DockResultDialog;
28  class DockingThread;
29 
38  : public QWidget,
39  public ModularWidget
40  {
41  Q_OBJECT
42 
43  public:
44 
46 
47 
48 
49 
52 
53 
59  enum Algorithm
60  {
61  GEOMETRIC_FIT = 1
62  };
63 
70  {
71  DEFAULT = 0,
75  RANDOM
76  };
77 
79 
82 
84  DockingController(QWidget* parent = 0, const char* name = 0);
85 
87  virtual ~DockingController();
88 
90  const DockingController& operator =(const DockingController& dock_controller);
91 
93 
96 
105  virtual void initializeWidget(MainControl& main_control);
106 
112  virtual void fetchPreferences(INIFile& file);
113 
119  virtual void writePreferences(INIFile& file);
120 
125  virtual void checkMenu (MainControl& main_control);
126 
131  virtual void onNotify(Message *message);
132 
134 
139  virtual void runDocking(bool is_redock);
140 
142  DockDialog& getDockDialog() ;
143 
145  virtual EnergeticEvaluation* createEvaluationMethod(Index method);
146 
147  public Q_SLOTS:
148 
152  void startDocking();
153 
154  protected:
155 
165  bool runScoring_(ConformationSet* conformation_set);
166 
167  private:
168 
173  DockingController(const DockingController& dock_controller);
174 
177  DockDialog dock_dialog_;
178  DockResultDialog* dock_result_dialog_;
179  DockProgressDialog* progress_dialog_;
180 
182  DockingAlgorithm* dock_alg_;
183 
185  QAction* action_;
186 
187  DockingThread* thread_;
188  };
189  } // end of namespace View
190 } // end of namespace BALL
191 #endif
dockDialog.h
BALL::ConformationSet
Definition: conformationSet.h:32
BALL::VIEW::DockingController::AMBER_FF
@ AMBER_FF
Definition: dockingController.h:72
BALL::VIEW::Message
Definition: message.h:52
BALL_EMBEDDABLE
#define BALL_EMBEDDABLE(TYPE, BASE)
Definition: embeddable.h:31
BALL::VIEW::MainControl
Definition: mainControl.h:114
BALL
Definition: constants.h:12
BALL::VIEW::DockDialog
Definition: dockDialog.h:52
BALL::VIEW::DockingController::SELECTED_FF
@ SELECTED_FF
Definition: dockingController.h:74
BALL::VIEW::DockingController::Algorithm
Algorithm
Definition: dockingController.h:59
modularWidget.h
BALL_INDEX_TYPE
BALL::DockingAlgorithm
Definition: dockingAlgorithm.h:45
BALL::INIFile
Definition: INIFile.h:28
QWidget
BALL::VIEW::DockResultDialog
Definition: dockResultDialog.h:28
BALL::VIEW::DockingController::MMFF94_FF
@ MMFF94_FF
Definition: dockingController.h:73
BALL_VIEW_EXPORT
#define BALL_VIEW_EXPORT
Definition: COMMON/global.h:52
BALL::VIEW::DockProgressDialog
Definition: dockProgressDialog.h:33
BALL::VIEW::DockingController
Definition: dockingController.h:37
BALL::EnergeticEvaluation
Definition: energeticEvaluation.h:20
BALL::VIEW::DockingController::ScoringFunction
ScoringFunction
Definition: dockingController.h:69
BALL::VIEW::ModularWidget
Definition: modularWidget.h:60
BALL::VIEW::DockingThread
Thread for Docking.
Definition: threads.h:275