IMP  2.0.0
The Integrative Modeling Platform
IMP::atom::ProteinLigandAtomPairScore Class Reference

#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
 

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


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