 |
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").
Examples: score protein with ligand
Inheritance diagram for IMP::atom::ProteinLigandAtomPairScore:Public Member Functions | |
| ProteinLigandAtomPairScore (double threshold=std::numeric_limits< double >::max()) | |
| ProteinLigandAtomPairScore (double threshold, base::TextInput data_file) | |
| 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) | |
| double | get_maximum_distance () const |
| Public Member Functions inherited from IMP::PairScore | |
| PairScore (std::string name="PairScore %1%") | |
| Restraints | create_current_decomposition (const ParticlePair &vt) const |
| virtual double | evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const =0 |
| Compute the score and the derivative if needed. | |
| virtual double | evaluate (const ParticlePairsTemp &o, DerivativeAccumulator *da) const |
| 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) 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) const |
| virtual ContainersTemp | get_input_containers (Particle *p) const =0 |
| virtual ParticlesTemp | get_input_particles (Particle *p) const =0 |
| Public Member Functions inherited from IMP::base::Object | |
| std::size_t | __hash__ () const |
| virtual std::string | get_type_name () const =0 |
| Return a string identifying the type of the object. | |
| 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. | |
| 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) |
Additional Inherited Members | |
| Static Public Member Functions inherited from IMP::core::StatisticalPairScore< ProteinLigandType, true, false > | |
| static StatisticalPairScore * | get_from (IMP::base::Object *o) |
