IMP
2.0.1
The Integrative Modeling Platform
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#include <IMP/atom/protein_ligand_score.h>
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 | |
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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 |
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.
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related |
Pass a set of objects.
Definition at line 66 of file protein_ligand_score.h.