DockingAlgorithm Class Reference
[Docking of molecular structures]

Interface class for docking algorithms. More...

#include <dockingAlgorithm.h>

Inheritance diagram for DockingAlgorithm:

List of all members.

Public Member Functions
virtual void	setup (System &system1, System &system2, Options &new_options) throw ()
	Full setup.
virtual void	setup (System &system1, System &system2) throw ()
	Alternative setup.
virtual void	start () throw ()
virtual void	pause () throw ()
virtual void	proceed () throw ()
virtual void	abort () throw ()
virtual bool	hasFinished () const throw ()
virtual bool	wasAborted () const throw ()
virtual bool	wasPaused () const throw ()
virtual float	getProgress () const throw ()
virtual ConformationSet	getConformationSet (Index total_conformations=0) throw ()
	Return total_conformations putative complexes, ordered according to their rank.
Public Attributes
Options	options
	Attributes.
Protected Attributes
System	system1_
System	system2_
bool	pause_
bool	abort_

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Detailed Description

Interface class for docking algorithms.

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Member Function Documentation

virtual ConformationSet DockingAlgorithm::getConformationSet (  Index  total_conformations = 0  )  throw () [virtual]

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

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

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

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

Full setup. Assigns systems 1 and two and the options for this DockingAlgorithm. Reimplemented in GeometricFit.