BALL::DockingAlgorithm Class Reference
[Docking of molecular structures]

#include <BALL/STRUCTURE/DOCKING/dockingAlgorithm.h>

Inheritance diagram for BALL::DockingAlgorithm:

[legend]

List of all members.

Public Member Functions
virtual	~DockingAlgorithm ()
virtual void	setup (System &system1, System &system2, Options &new_options)
virtual void	setup (System &system1, System &system2)
virtual void	start ()
virtual void	pause ()
virtual void	proceed ()
virtual void	abort ()
virtual bool	hasFinished () const
virtual bool	wasAborted () const
virtual bool	wasPaused () const
virtual float	getProgress () const
virtual ConformationSet	getConformationSet (Index total_conformations=0)
Public Attributes
Options	options
Protected Attributes
System	system1_
System	system2_
bool	pause_
bool	abort_

---

Detailed Description

Interface class for docking algorithms.

Definition at line 30 of file dockingAlgorithm.h.

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Constructor & Destructor Documentation

virtual BALL::DockingAlgorithm::~DockingAlgorithm

(

)

[inline, virtual]

Definition at line 34 of file dockingAlgorithm.h.

---

Member Function Documentation

virtual void BALL::DockingAlgorithm::abort

(

)

[virtual]

virtual ConformationSet BALL::DockingAlgorithm::getConformationSet

(

Index

total_conformations = 0

)

[virtual]

Return total_conformations putative complexes, ordered according to their rank. If total_conformations == 0, the option TOP_N is used

Reimplemented in BALL::GeometricFit.

virtual float BALL::DockingAlgorithm::getProgress

(

)

const [virtual]

Reimplemented in BALL::GeometricFit.

virtual bool BALL::DockingAlgorithm::hasFinished

(

)

const [virtual]

Reimplemented in BALL::GeometricFit.

virtual void BALL::DockingAlgorithm::pause

(

)

[virtual]

virtual void BALL::DockingAlgorithm::proceed

(

)

[virtual]

virtual void BALL::DockingAlgorithm::setup	(	System &	system1,
		System &	system2
	)			[virtual]

Alternative setup. Assigns systems 1 and two without changing the options for this DockingAlgorithm.

Reimplemented in BALL::GeometricFit.

virtual void BALL::DockingAlgorithm::setup	(	System &	system1,
		System &	system2,
		Options &	new_options
	)			[virtual]

Operations Full setup. Assigns systems 1 and two and the options for this DockingAlgorithm.

Reimplemented in BALL::GeometricFit.

virtual void BALL::DockingAlgorithm::start

(

)

[virtual]

Reimplemented in BALL::GeometricFit.

virtual bool BALL::DockingAlgorithm::wasAborted

(

)

const [inline, virtual]

Definition at line 82 of file dockingAlgorithm.h.

virtual bool BALL::DockingAlgorithm::wasPaused

(

)

const [inline, virtual]

Definition at line 86 of file dockingAlgorithm.h.

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Member Data Documentation

bool BALL::DockingAlgorithm::abort_ [protected]

Definition at line 105 of file dockingAlgorithm.h.

Options BALL::DockingAlgorithm::options

Attributes

Reimplemented in BALL::GeometricFit.

Definition at line 34 of file dockingAlgorithm.h.

bool BALL::DockingAlgorithm::pause_ [protected]

Definition at line 104 of file dockingAlgorithm.h.

System BALL::DockingAlgorithm::system1_ [protected]

Definition at line 102 of file dockingAlgorithm.h.

System BALL::DockingAlgorithm::system2_ [protected]

Definition at line 103 of file dockingAlgorithm.h.