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

#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
 
Restraintcreate_current_decomposition () const
 Decompose this restraint into constituent terms for the current conf. More...
 
Restraintcreate_decomposition () const
 Decompose this restraint into constituent terms. More...
 
virtual ScoringFunctioncreate_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
 
Modelget_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 ()
 

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

Pass a set of objects.

Definition at line 84 of file protein_ligand_score.h.


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