#include <IMP/atom/protein_ligand_score.h>

Inheritance diagram for IMP::atom::ProteinLigandRestraint:

Public Member Functions
	ProteinLigandRestraint (Hierarchy protein, Hierarchy ligand, double threshold=std::numeric_limits< double >::max())

	ProteinLigandRestraint (Hierarchy protein, Hierarchy ligand, double threshold, base::TextInput data_file)

Public Member Functions inherited from IMP::container::PairsRestraint
	PairsRestraint (PairScore *ss, PairContainerAdaptor pc, std::string name="PairsRestraint %1%")
	Create the restraint with a shared container. More...

IMP::ModelObjectsTemp	do_get_inputs () const

double	unprotected_evaluate (IMP::DerivativeAccumulator *accum) const

Public Member Functions inherited from IMP::kernel::Restraint
	Restraint (Model *m, std::string name)

void	add_score_and_derivatives (ScoreAccumulator sa) const

Restraint *	create_current_decomposition () const
	Decompose this restraint into constituent terms for the current conf. More...

Restraint *	create_decomposition () const
	Decompose this restraint into constituent terms. More...

virtual ScoringFunction *	create_scoring_function (double weight=1.0, double max=NO_MAX) const

ContainersTemp	get_input_containers () const

ParticlesTemp	get_input_particles () const

virtual double	get_last_score () const

double	get_score () const

bool	get_was_good () const

void	set_weight (Float weight)

Float	get_weight () const

double	get_maximum_score () const

void	set_maximum_score (double s)

Public Member Functions inherited from IMP::kernel::ModelObject
	ModelObject (Model *m, std::string name)

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

Public Member Functions inherited from IMP::base::Object
virtual void	clear_caches ()

virtual IMP::base::VersionInfo	get_version_info () const =0
	Get information about the module and version of the object.

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Protein-ligand scoring
`IMP` provides a statistical scoring function for scoring protein-ligand complexes. See the ligand scoring application for more information.
typedef IMP::base::Vector < IMP::base::WeakPointer < ProteinLigandRestraint > >	ProteinLigandRestraintsTemp

Additional Inherited Members
Protected Member Functions inherited from IMP::kernel::Restraint
virtual void	do_add_score_and_derivatives (ScoreAccumulator sa) const

virtual Restraints	do_create_current_decomposition () const

virtual Restraints	do_create_decomposition () const

ModelObjectsTemp	do_get_outputs () const

virtual void	do_update_dependencies ()

Related Functions inherited from IMP::kernel::Restraint
typedef IMP::base::Vector < IMP::base::WeakPointer < Restraint > >	RestraintsTemp

Detailed Description

Score a pair of molecules. See ProteinLigandAtomPairScore for simply scoring the atom pairs.

See Also: ProteinLigandAtomPairScore

Definition at line 73 of file protein_ligand_score.h.

Friends And Related Function Documentation

typedef IMP::base::Vector<IMP::base::WeakPointer< ProteinLigandRestraint > > ProteinLigandRestraintsTemp

Definition at line 84 of file protein_ligand_score.h.

The documentation for this class was generated from the following file:

protein_ligand_score.h

Public Member Functions

Protein-ligand scoring

Additional Inherited Members

Detailed Description

Friends And Related Function Documentation