A static singleton for making a single score_function. More...
#include <ScoreFunctionFactory.hh>
Static Public Member Functions | |
| static ScoreFunctionOP | create_score_function (std::string const &weights_tag) |
| Returns a ScoreFunction from the database weights file <weights_tag> More... | |
| static ScoreFunctionOP | create_score_function (utility::options::OptionCollection const &options, std::string const &weights_tag) |
| static ScoreFunctionOP | create_score_function (std::string const &weights_tag, std::string const &patch_tag) |
| Returns a ScoreFunction from the database weights file <weights_tag> with the patch <patch_tag> More... | |
| static ScoreFunctionOP | create_score_function (utility::options::OptionCollection const &options, std::string const &weights_tag, std::string const &patch_tag) |
| static ScoreFunctionOP | create_score_function (std::string const &weights_tag, utility::vector1< std::string > const &patch_tags) |
| Returns a ScoreFunction from the database weights file <weights_tag> with patches in <patch_tags> More... | |
| static ScoreFunctionOP | create_score_function (utility::options::OptionCollection const &options, std::string const &weights_tag, utility::vector1< std::string > const &patch_tags) |
| static void | list_read_options (utility::options::OptionKeyList &opts) |
| A documentation function which reports the set of options read by the create_score_function variants. More... | |
| static bool | validate_talaris (std::string const &weights_tag, utility::options::OptionCollection const &options) |
| checks if the weights file is probably a talaris weights file and if it is consistent with the options system. static because C++ says it has to be; public because unit test spiritually const but you can't do that with static More... | |
| static bool | validate_beta (std::string const &weights_tag, utility::options::OptionCollection const &options) |
| checks if the weights file is probably a beta_15 weights file and if it is consistent with the options system. static because C++ says it has to be; public because unit test spiritually const but you can't do that with static More... | |
Private Member Functions | |
| ScoreFunctionFactory ()=default | |
| ~ScoreFunctionFactory ()=default | |
| ScoreFunctionOP | create_score_function_nonstatic (utility::options::OptionCollection const &options, std::string const &weights_tag, utility::vector1< std::string > const &patch_tags) |
| Nonstatic version for storing the loaded scorefunction in this object. More... | |
Static Private Member Functions | |
| static core::scoring::ScoreFunctionOP | load_score_function_from_disk (utility::options::OptionCollection const &options, std::string const &weights_tag_in, utility::vector1< std::string > const &patch_tags_in) |
| Load a scorefunction from disk. More... | |
| static void | apply_user_defined_reweighting_ (utility::options::OptionCollection const &options, core::scoring::ScoreFunctionOP scorefxn) |
| Applies user defined re-weighting from the options system. Reweights are applied as a factor of the original, so -rg_reweight 0.5 would result in half of the previously defined rg weight. More... | |
| static void | load_weights_file (std::string weights_tag, ScoreFunctionOP scorefxn) |
Private Attributes | |
| std::map< ScoreFunctionKey, core::scoring::ScoreFunctionOP > | loaded_scorefxns_ |
| A cache of all the scorefunctions we've loaded so far, by filename, so that we don't have to load them from disk again. More... | |
Friends | |
| class | utility::SingletonBase< ScoreFunctionFactory > |
Detailed Description
A static singleton for making a single score_function.
Constructor & Destructor Documentation
◆ ScoreFunctionFactory()
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privatedefault |
◆ ~ScoreFunctionFactory()
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privatedefault |
Member Function Documentation
◆ apply_user_defined_reweighting_()
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staticprivate |
Applies user defined re-weighting from the options system. Reweights are applied as a factor of the original, so -rg_reweight 0.5 would result in half of the previously defined rg weight.
References protocols::cluster::calibur::aa, core::scoring::apply_set_weights(), core::scoring::methods::EnergyMethodOptions::has_method_weights(), core::scoring::methods::EnergyMethodOptions::method_weights(), core::scoring::ref, core::scoring::rg, and core::scoring::methods::EnergyMethodOptions::set_method_weights().
Referenced by load_score_function_from_disk().
◆ create_score_function() [1/6]
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Returns a ScoreFunction from the database weights file <weights_tag>
example(s): scorefxn = create_score_function('standard') See also: ScoreFunction ScoreFunction.show ScoreFunction.weights ScoreType
Referenced by protocols::simple_filters::ExtraScoreEvaluatorCreator::add_evaluators(), protocols::simple_filters::TruncatedScoreEvaluator::apply(), protocols::abinitio::AbrelaxMover::apply(), protocols::antibody::LHSnugFitLegacy::apply(), protocols::docking::SlideIntoContact::apply(), protocols::enzdes::PredesignPerturbMover::apply(), protocols::hybridization::BackboneTorsionPerturbation::apply(), protocols::hybridization::BackboneTorsionSampler::apply(), protocols::hybridization::CartesianHybridize::apply(), protocols::hybridization::CartesianSampler::apply(), protocols::legacy_sewing::LegacyAssemblyMover::apply(), protocols::loop_grower::FragmentExtension::apply(), protocols::membrane::benchmark::SampleTiltAngles::apply(), protocols::ncbb::oop::OopCreatorMover::apply(), protocols::membrane::HelixFromSequence::apply(), protocols::protein_interface_design::movers::DockWithHotspotMover::apply(), protocols::protein_interface_design::movers::PlaceStubMover::apply(), protocols::recces::scratch::ThermalSamplingMover::apply(), protocols::relax::membrane::MPFastRelaxMover::apply(), protocols::rna::denovo::movers::RNA_Relaxer::apply(), protocols::rna::denovo::movers::RNP_HighResMover::apply(), protocols::ligand_docking::ga_ligand_dock::LigandAligner::apply(), protocols::fldsgn::BluePrintBDR::apply(), protocols::flxbb::InterlockAroma::apply(), protocols::forge::remodel::RemodelLoopMover::apply(), protocols::rna::movers::ErraserMinimizerMover::apply(), protocols::symmetric_docking::membrane::MPSymDockMover::apply(), protocols::dna::argrot_dna_dis2(), protocols::simple_moves::asym_fold_and_dock::AsymFoldandDockRbTrialMover::AsymFoldandDockRbTrialMover(), protocols::rbsegment_relax::AutoRBMover::AutoRBMover(), protocols::boinc::boincOutputFilter(), protocols::simple_moves::StructProfileMover::calc_cenlist(), protocols::analysis::InterfaceAnalyzerMover::calc_centroid_dG(), protocols::ub_e2c::ubi_e2c_modeler::calc_interaction_energy(), protocols::relax::CentroidRelax::CentroidRelax(), protocols::rna::denovo::check_base_pair(), protocols::rna::denovo::classify_base_pairs_lores(), protocols::optimize_weights::IterativeOptEDriver::collect_decoy_discrimination_data(), protocols::protein_interface_design::filters::ClashWithTargetFilter::compute(), protocols::helical_bundle_predict::HelicalBundlePredictApplication::create_centroid_scorefunction(), create_score_function(), protocols::parser::ScoreFunctionLoader::create_scorefxn_from_tag(), protocols::ddG_main(), protocols::fold_from_loops::movers::NubInitioLoopClosureMover::default_centroid_scorefxn(), protocols::denovo_design::components::RemodelLoopMoverPoseFolder::default_score_function(), protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact(), protocols::enzdes::EnzdesBaseProtocol::EnzdesBaseProtocol(), protocols::ub_e2c::ubi_e2c_modeler::evaluate_native(), protocols::enzdes::EnzdesScorefileFilter::examine_pose(), protocols::forge::remodel::RemodelLoopMover::fa_relax_stage(), protocols::hotspot_hashing::HotspotStubSet::fill(), protocols::nmr::filter_spinlabel_ensemble_by_packerenergy(), protocols::docking::DockingEnsemblePrepackProtocol::finalize_setup(), protocols::docking::DockingPrepackProtocol::finalize_setup(), protocols::docking::membrane::MPFindInterfaceMover::finalize_setup(), protocols::docking::membrane::QuickRelaxPartnersSeparately::finalize_setup(), protocols::membrane::MPMutateRelaxMover::finalize_setup(), protocols::floppy_tail::FloppyTailMover::FloppyTailMover(), protocols::abinitio::AbrelaxApplication::fold(), protocols::pose_length_moves::PossibleLoop::generate_output_pose(), protocols::abinitio::AbrelaxApplication::generate_scorefxn(), protocols::features::strand_assembly::SandwichFeatures::generate_scorefxn(), protocols::mainchain_potential::GenerateMainchainPotential::generate_sfxn(), protocols::antibody::design::get_ab_design_dock_high_scorefxn(), protocols::antibody::design::get_ab_design_dock_low_scorefxn(), protocols::antibody::get_Dock_ScoreFxn(), protocols::mpi_refinement::WorkUnit_Sampler::get_energy(), protocols::vip::VIP_Report::get_GOE_relaxed_report(), protocols::vip::VIP_Report::get_GOE_repack_report(), protocols::antibody::get_LoopCentral_ScoreFxn(), protocols::helix_capper::HelixNCapperMover::get_Ncap_scores(), protocols::rna::denovo::get_rna_hires_scorefxn(), core::scoring::get_score_function(), core::scoring::get_score_function_legacy(), core::pose::rna::get_scored_base_stack_list(), protocols::ligand_docking::ga_ligand_dock::GridScorer::GridScorer(), protocols::rbsegment_relax::IdealizeHelicesMover::IdealizeHelicesMover(), protocols::tcr::ind_remodel_tcr_cdr_loops(), protocols::antibody::RefineBetaBarrel::init(), protocols::hybridization::FoldTreeHybridize::init(), protocols::hybridization::HybridizeProtocol::init(), protocols::hybridization::MRMover::init(), protocols::seeded_abinitio::SegmentHybridizer::init(), protocols::docking::DockingProtocol::init(), protocols::docking::DockingLowRes::init(), protocols::docking::TemperedDocking::init_from_options(), protocols::abinitio::IterativeBase::initialize(), protocols::abinitio::IterativeFullatom::initialize(), protocols::dna::DnaInterfaceMultiStateDesign::initialize(), protocols::rosetta_scripts::RosettaScriptsParser::initialize_data_map(), protocols::canonical_sampling::HamiltonianExchange::initialize_from_file(), protocols::rna::movers::ErraserMinimizerMover::initialize_from_options(), protocols::rna::denovo::RNA_FragmentMonteCarlo::initialize_score_functions(), protocols::rna::denovo::RNA_DeNovoProtocol::initialize_scorefxn(), protocols::ligand_docking::LigandBaseProtocol::initialize_scorefxns(), protocols::loop_grower::LoopGrower::LoopGrower(), protocols::rna::denovo::movers::RNA_Relaxer::lores_monte_carlo(), protocols::forge::remodel::RemodelLigandHandler::minimize(), protocols::antibody::design::GeneralAntibodyModeler::minimize_cdrs(), protocols::vip::VIP_Mover::minimize_conformation(), protocols::ub_e2c::ubi_e2c_modeler::monoub_calc_interaction_energy(), core::pack::optimize_H_and_notify(), protocols::rbsegment_relax::OptimizeThreadingMover::OptimizeThreadingMover(), protocols::rna::movers::ErraserMinimizerMover::parse_my_tag(), protocols::docking::membrane::MPDockingMover::parse_my_tag(), protocols::membrane::OptimizeMembranePositionMover::parse_my_tag(), protocols::relax::membrane::MPRangeRelaxMover::parse_my_tag(), protocols::abinitio::abscript::AbscriptLoopCloserCM::parse_my_tag(), protocols::pose_reporters::EnergyReporter::parse_my_tag(), protocols::rbsegment_relax::ConfChangeMover::parse_my_tag(), protocols::pose_sewing::data_storage::TerminalDSSPSortedPoseVector::purge_missing_density(), protocols::RBSegmentRelaxImpl::RBSegmentRelaxImpl(), protocols::vip::VIP_Mover::relax_favorable_poses(), protocols::tcr::remodel_tcr_cdr_loops(), protocols::forge::remodel::RemodelMover::RemodelMover(), protocols::antibody_legacy::AntibodyModeler::repulsive_ramp(), protocols::relax::WorkUnit_BatchRelax_and_PostRescore::rescore_all_decoys(), protocols::abinitio::IterativeBase::rescore_nonlocal_archive(), protocols::rna::movers::RNA_DeNovoOptimizer::RNA_DeNovoOptimizer(), protocols::hybridization::DomainAssembly::run(), protocols::mpi_refinement::WorkUnit_NormalMode::run(), protocols::mpi_refinement::WorkUnit_RamaPerturber::run(), protocols::mpi_refinement::WorkUnit_bbGauss::run(), protocols::medal::MedalMover::score_function(), protocols::docking::SlideIntoContact::scorefunction(), protocols::simple_moves::ScoreMover::ScoreMover(), protocols::rna::denovo::movers::RNA_DeNovoMasterMover::search_rigid_body_orientation(), protocols::enzdes::SecondaryMatchProtocol::SecondaryMatchProtocol(), protocols::relax::CentroidRelax::set_cartesian(), protocols::antibody::LHRepulsiveRampLegacy::set_default(), protocols::ub_e2c::ubi_e2c_modeler::set_default(), protocols::flexpep_docking::FlexPepDockingProtocol::set_default(), protocols::mpi_refinement::StructAvrgMover::set_default(), protocols::simple_moves::CombinePoseMover::set_default(), protocols::symmetric_docking::SymDockProtocol::set_default(), protocols::abinitio::ClassicAbinitio::set_default_scores(), protocols::abinitio::FragmentSampler::set_default_scores(), protocols::abinitio::MembraneAbinitio::set_default_scores(), protocols::membrane::MPQuickRelaxMover::set_defaults(), protocols::membrane::OptimizeMembranePositionMover::set_defaults(), protocols::mpi_refinement::MultiObjective::set_defaults(), protocols::relax::membrane::MPRangeRelaxMover::set_defaults(), protocols::docking::membrane::MPDockingMover::set_defaults(), protocols::symmetry::SymmetrySlider::setup(), protocols::minimization_packing::RotamerizeMover::setup(), protocols::stepwise::modeler::protein::StepWiseProteinBackboneSampler::setup_centroid_screen(), protocols::loops::loop_closure::ccd::SlidingWindowLoopClosure::setup_frag_scorefxn(), protocols::antibody::snugdock::SnugDockProtocol::setup_loop_refinement_movers(), protocols::antibody::AntibodyModelerProtocol::setup_objects(), protocols::antibody::snugdock::SnugDock::setup_objects(), protocols::star::setup_score(), protocols::abinitio::abscript::setup_score(), protocols::mpi_refinement::WorkUnit_PartialAbinitio::setup_score(), LigandDiscoverySearch::setup_score_functions(), protocols::flexpep_docking::FlexPepDockingProtocol::SlideIntoContact(), protocols::antibody_legacy::AntibodyModeler::snugfit_mcm_protocol(), protocols::vip::VIP_Mover::sort_fill_energies(), protocols::rbsegment_relax::ConfChangeMover::stage1(), protocols::rbsegment_relax::ConfChangeMover::stage2(), protocols::star::StarAbinitio::StarAbinitio(), protocols::symmetric_docking::SymDockBaseProtocol::SymDockBaseProtocol(), protocols::symmetry::SymDockingSlideIntoContact::SymDockingSlideIntoContact(), protocols::symmetric_docking::SymFoldandDockRbTrialMover::SymFoldandDockRbTrialMover(), protocols::symmetry::SymmetrySlider::SymmetrySlider(), and protocols::vip::VIP_Mover::try_point_mutants().
◆ create_score_function() [2/6]
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Returns a ScoreFunction from the database weights file <weights_tag> with the patch <patch_tag>
example(s): See also: ScoreFunction ScoreFunction.show ScoreFunction.weights ScoreType
References create_score_function().
◆ create_score_function() [3/6]
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Returns a ScoreFunction from the database weights file <weights_tag> with patches in <patch_tags>
References create_score_function().
◆ create_score_function() [4/6]
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References create_score_function().
◆ create_score_function() [5/6]
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References create_score_function().
◆ create_score_function() [6/6]
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◆ create_score_function_nonstatic()
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Nonstatic version for storing the loaded scorefunction in this object.
Loads scorefunction from disk if it has not yet been loaded (and caches it), or retrieves cached copy if it has been loaded already. Returns clone of cached copy.
References load_score_function_from_disk(), and loaded_scorefxns_.
◆ list_read_options()
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static |
A documentation function which reports the set of options read by the create_score_function variants.
References core::scoring::ScoreFunction::list_options_read(), core::scoring::DockingScoreFunction::list_options_read(), and core::scoring::MinScoreScoreFunction::list_options_read().
Referenced by core::scoring::list_read_options_in_get_score_function(), and core::scoring::list_read_options_in_get_score_function_legacy().
◆ load_score_function_from_disk()
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staticprivate |
Load a scorefunction from disk.
TRIGGERS READ FROM DISK! This function is needed for threadsafe creation.
References apply_user_defined_reweighting_(), load_weights_file(), core::scoring::PRE_TALARIS_2013_STANDARD_WTS, core::scoring::SCORE12_PATCH, validate_beta(), and validate_talaris().
Referenced by create_score_function_nonstatic().
◆ load_weights_file()
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staticprivate |
Referenced by load_score_function_from_disk().
◆ validate_beta()
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checks if the weights file is probably a beta_15 weights file and if it is consistent with the options system. static because C++ says it has to be; public because unit test spiritually const but you can't do that with static
If requested tag is beta_nov15 or beta_july15, but the user did not pass the relevant options-system option, ERROR! This is because this scorefunction family has overrides to parameters (LK solvation params, etc). Those are loaded from the command-line flag, not the weights file. Using only the weights file will give you mismatched weights/params and much sadness.
References core::scoring::BETA_GENPOT, core::scoring::BETA_JULY15, core::scoring::BETA_NOV16, and core::scoring::TR().
Referenced by load_score_function_from_disk().
◆ validate_talaris()
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checks if the weights file is probably a talaris weights file and if it is consistent with the options system. static because C++ says it has to be; public because unit test spiritually const but you can't do that with static
If requested tag is talaris2013/talaris2014, but the user did not pass the relevant options-system option, ERROR! This is because this scorefunction family has overrides to parameters (LK solvation params, etc). Those are loaded from the command-line flag, not the weights file. Using only the weights file will give you mismatched weights/params and much sadness.
References core::scoring::TALARIS_2013, core::scoring::TALARIS_2014, and core::scoring::TR().
Referenced by load_score_function_from_disk().
Friends And Related Function Documentation
◆ utility::SingletonBase< ScoreFunctionFactory >
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friend |
Member Data Documentation
◆ loaded_scorefxns_
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mutableprivate |
A cache of all the scorefunctions we've loaded so far, by filename, so that we don't have to load them from disk again.
This is indexed by weights tag, comma-separated patches, pointer to options collection.
Referenced by create_score_function_nonstatic().
The documentation for this class was generated from the following files:
- src/core/scoring/ScoreFunctionFactory.hh
- src/core/scoring/ScoreFunctionFactory.cc
