#include <IMP/atom/protein_ligand_score.h>

Inheritance diagram for IMP::atom::ProteinLigandAtomPairScore:

Public Member Functions
	ProteinLigandAtomPairScore (double threshold=std::numeric_limits< double >::max())

	ProteinLigandAtomPairScore (double threshold, base::TextInput data_file)

double	get_maximum_distance () const

Public Member Functions inherited from IMP::core::StatisticalPairScore< ProteinLigandType, true, false >
	StatisticalPairScore (IntKey k, double threshold, base::TextInput data_file)

	StatisticalPairScore (IntKey k, double threshold, base::TextInput data_file, unsigned int shift)

Public Member Functions inherited from IMP::score_functor::DistancePairScore< score_functor::Statistical< ProteinLigandType, BIPARTITE, INTERPOLATE, false > >
	DistancePairScore (const DistanceScore &t0, std::string name="FunctorDistancePairScore %1%")

virtual void	do_show (std::ostream &out) const

Public Member Functions inherited from IMP::kernel::PairScore
	PairScore (std::string name="PairScore %1%")

Restraints	create_current_decomposition (Model *m, const ParticleIndexPair &vt) const

virtual double	evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const
	Compute the score and the derivative if needed.

virtual double	evaluate_if_good_index (Model m, const ParticleIndexPair &vt, DerivativeAccumulator da, double max) const
	Compute the score and the derivative if needed.

virtual double	evaluate_if_good_indexes (Model m, const ParticleIndexPairs &o, DerivativeAccumulator da, double max, unsigned int lower_bound, unsigned int upper_bound) const

virtual double	evaluate_index (Model m, const ParticleIndexPair &vt, DerivativeAccumulator da) const
	Compute the score and the derivative if needed.

virtual double	evaluate_indexes (Model m, const ParticleIndexPairs &o, DerivativeAccumulator da, unsigned int lower_bound, unsigned int upper_bound) const

ContainersTemp	get_input_containers (Particle *p) const

ParticlesTemp	get_input_particles (Particle *p) const

ModelObjectsTemp	get_inputs (Model *m, const ParticleIndexes &pis) 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 < ProteinLigandAtomPairScore > >	ProteinLigandAtomPairScoresTemp

Additional Inherited Members
Public Types inherited from IMP::score_functor::DistancePairScore< score_functor::Statistical< ProteinLigandType, BIPARTITE, INTERPOLATE, false > >
typedef score_functor::Statistical < ProteinLigandType, BIPARTITE, INTERPOLATE, false >	DistanceScore

Protected Member Functions inherited from IMP::kernel::PairScore
virtual Restraints	do_create_current_decomposition (Model *m, const ParticleIndexPair &vt) const

virtual ModelObjectsTemp	do_get_inputs (Model *m, const ParticleIndexes &pis) const =0

Related Functions inherited from IMP::kernel::PairScore
typedef IMP::base::Vector < IMP::base::WeakPointer < PairScore > >	PairScoresTemp

Detailed Description

add_protein_ligand_score_data() must be called on the molecules containing the atoms before the PairScore is used in order to properly initialize the particles.

The default library to use is protein_ligand_rank_score.lib. IMP also provides protein_ligand_pose_score.lib which can be found at IMP::atom::get_data_path("protein_ligand_pose_score.lib").

Definition at line 51 of file protein_ligand_score.h.

Friends And Related Function Documentation

typedef IMP::base::Vector<IMP::base::WeakPointer< ProteinLigandAtomPairScore > > ProteinLigandAtomPairScoresTemp

Definition at line 66 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