BALL::Constraint Class Reference

#include <BALL/DOCKING/COMMON/constraints.h>

Inheritance diagram for BALL::Constraint:

Public Member Functions
	Constraint ()
virtual	~Constraint ()
virtual double	calculateScore (AtomContainer *mol)=0
virtual void	setName (String name)
String	getName ()
String	getType ()
virtual void	setScoringFunction (ScoringFunction *sf)

Protected Attributes
String	name_
String	type_
double	penalty_
ScoringFunction *	scoring_function_

Detailed Description

Definition at line 41 of file constraints.h.

Constructor & Destructor Documentation

BALL::Constraint::Constraint

(

)

virtual BALL::Constraint::~Constraint ( )

virtual

Member Function Documentation

virtual double BALL::Constraint::calculateScore ( AtomContainer *  mol )

pure virtual

Implemented in BALL::PharmacophoreConstraint, and BALL::ReferenceArea.

String BALL::Constraint::getName

(

)

String BALL::Constraint::getType

(

)

virtual void BALL::Constraint::setName ( String  name )

virtual

Set a name for this ReferenceArea. This way, the score summary printed by the ScoringFunction can be analyzed more easily

Reimplemented in BALL::ReferenceArea.

virtual void BALL::Constraint::setScoringFunction ( ScoringFunction *  sf )

virtual

Reimplemented in BALL::PharmacophoreConstraint, and BALL::ReferenceArea.

Member Data Documentation

String BALL::Constraint::name_

protected

Definition at line 60 of file constraints.h.

double BALL::Constraint::penalty_

protected

penalty value that is to be added to the calculated energy if the desired constraints are not fullfilled.

Definition at line 66 of file constraints.h.

ScoringFunction* BALL::Constraint::scoring_function_

protected

Definition at line 67 of file constraints.h.

String BALL::Constraint::type_

protected

Stores the type - 'ReferenceArea' or 'PharmacophoreConstraint' - of this Constraint for text output purposes.

Definition at line 63 of file constraints.h.