Inheritance diagram for BALL::PharmacophoreConstraint:

Public Member Functions
	PharmacophoreConstraint (list< const AtomContainer * > &container_list, const list< String > &interaction_types, double desired_interaction_score, double penalty)

	PharmacophoreConstraint (const AtomContainer *container, const list< String > &interaction_types, double desired_interaction_score, double penalty)

	PharmacophoreConstraint (const PharmacophoreConstraint &phC)

	~PharmacophoreConstraint ()

	PharmacophoreConstraint (vector< String > &residue_IDs, const list< String > &interaction_types, double desired_interaction_score, double penalty)

void	setScoringFunction (ScoringFunction *sf)

double	calculateScore (AtomContainer *mol)

double	getInteractionScore ()

bool	usesReceptorResidues ()

AtomContainer *	getGridContainer ()

const list< String > *	getInteractionTypes ()

const list< const AtomContainer * > *	getInteractionPartners ()

Public Member Functions inherited from BALL::Constraint
	Constraint ()

virtual	~Constraint ()

virtual void	setName (String name)

String	getName ()

String	getType ()

Additional Inherited Members
Protected Attributes inherited from BALL::Constraint
String	name_

String	type_

double	penalty_

ScoringFunction *	scoring_function_

Detailed Description

PharmacophoreConstraint allow to define specific intermolecular interactions that should exist between receptor and ligand.
If those interactions do not exist or are too weak (i.e. have a score that is not good enough), a penalty score is calculated and used by ScoringFunction::updateScore() if this PharmacophoreConstraint has been added to ScoringFunction::constraints.
In order to be able to evaluate the ligand's interactions with the specified atoms, the pairwise interactions have to be stored. Use ScoringFunction::enableStoreInteractions() to allow this.

Definition at line 144 of file constraints.h.

Constructor & Destructor Documentation

BALL::PharmacophoreConstraint::PharmacophoreConstraint	(	list< const AtomContainer * > &	container_list,
		const list< String > &	interaction_types,
		double	desired_interaction_score,
		double	penalty
	)

BALL::PharmacophoreConstraint::PharmacophoreConstraint	(	const AtomContainer *	container,
		const list< String > &	interaction_types,
		double	desired_interaction_score,
		double	penalty
	)

BALL::PharmacophoreConstraint::PharmacophoreConstraint ( const PharmacophoreConstraint & phC )

BALL::PharmacophoreConstraint::~PharmacophoreConstraint ( )

BALL::PharmacophoreConstraint::PharmacophoreConstraint	(	vector< String > &	residue_IDs,
		const list< String > &	interaction_types,
		double	desired_interaction_score,
		double	penalty
	)

Constructor for initializing a PharmacophoreConstraint with a list of residue-IDs.
If using this constructor, the ScoringFunction for this object must be set by setScoringFunction() before calling calculateScore() for the first time. If the receptor that is used by this ScoringFunction is not a Protein or does not have residues for all the specified IDs, setScoringFunction() will throw an exception.

double BALL::PharmacophoreConstraint::calculateScore ( AtomContainer * mol )

virtual

calculates a penalty for the given AtomContainer

AtomContainer* BALL::PharmacophoreConstraint::getGridContainer ( )

const list<const AtomContainer*>* BALL::PharmacophoreConstraint::getInteractionPartners ( )

double BALL::PharmacophoreConstraint::getInteractionScore ( )

returns the interaction-score between the ligand and the desired receptor-atoms as calculated during the last call of calculateScore()

const list<String>* BALL::PharmacophoreConstraint::getInteractionTypes ( )

void BALL::PharmacophoreConstraint::setScoringFunction ( ScoringFunction * sf )

virtual

Reimplemented from BALL::Constraint.

bool BALL::PharmacophoreConstraint::usesReceptorResidues ( )

friend

Definition at line 193 of file constraints.h.

friend class BALL::VIEW::DockRLDialog

friend

Definition at line 194 of file constraints.h.