IMP
2.0.0
The Integrative Modeling Platform
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#include <IMP/atom/protein_ligand_score.h>
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 |
Restraint * | create_current_decomposition () const |
Decompose this restraint into constituent terms for the current conf. More... | |
Restraint * | create_decomposition () const |
Decompose this restraint into constituent terms. More... | |
virtual ScoringFunction * | create_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 |
Model * | get_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 | |
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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 () |
Related Functions inherited from IMP::kernel::Restraint | |
typedef IMP::base::Vector < IMP::base::WeakPointer < Restraint > > | RestraintsTemp |
Score a pair of molecules. See ProteinLigandAtomPairScore for simply scoring the atom pairs.
Definition at line 73 of file protein_ligand_score.h.
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related |
Pass a set of objects.
Definition at line 84 of file protein_ligand_score.h.