BALL 1.5.0
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Public Member Functions | Protected Attributes | List of all members
BALL::Constraint Class Referenceabstract

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

Inheritance diagram for BALL::Constraint:
BALL::PharmacophoreConstraint BALL::ReferenceArea

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_
 
ScoringFunctionscoring_function_
 

Detailed Description

Definition at line 41 of file constraints.h.

Constructor & Destructor Documentation

◆ Constraint()

BALL::Constraint::Constraint ( )

◆ ~Constraint()

virtual BALL::Constraint::~Constraint ( )
virtual

Member Function Documentation

◆ calculateScore()

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

◆ getName()

String BALL::Constraint::getName ( )

◆ getType()

String BALL::Constraint::getType ( )

◆ setName()

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.

◆ setScoringFunction()

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

Member Data Documentation

◆ name_

String BALL::Constraint::name_
protected

Definition at line 60 of file constraints.h.

◆ penalty_

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.

◆ scoring_function_

ScoringFunction* BALL::Constraint::scoring_function_
protected

Definition at line 67 of file constraints.h.

◆ type_

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.