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core::scoring::ScoringManager Class Reference

#include <ScoringManager.hh>

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Public Member Functions

void factory_register (methods::EnergyMethodCreatorOP creator)
 
PairEPotential const & get_PairEPotential () const
 
GenBornPotential const & get_GenBornPotential () const
 
dna::DNA_BasePotential const & get_DNA_BasePotential () const
 
Ramachandran2B const & get_Ramachandran2B () const
 RotamerLibrary & get_RotamerLibrary() const;. More...
 
Ramachandran const & get_Ramachandran () const
 
dna::DNABFormPotential const & get_DNABFormPotential () const
 
dna::DNATorsionPotential const & get_DNATorsionPotential () const
 
OmegaTether const & get_OmegaTether () const
 
SmoothEnvPairPotential const & get_SmoothEnvPairPotential () const
 
CenHBPotential const & get_CenHBPotential () const
 
EnvPairPotential const & get_EnvPairPotential () const
 
SecondaryStructurePotential const & get_SecondaryStructurePotential () const
 
AtomVDW const & get_AtomVDW (std::string const &atom_type_set_name) const
 
rna::RNA_AtomVDW const & get_RNA_AtomVDW () const
 
geometric_solvation::DatabaseOccSolEne
const & 
get_DatabaseOccSolEne (std::string const &atom_type_set_name, Real const &min_occ_energy) const
 
carbon_hbonds::CarbonHBondPotential
const & 
get_CarbonHBondPotential () const
 
rna::RNA_LowResolutionPotential
const & 
get_RNA_LowResolutionPotential () const
 
rna::RNA_TorsionPotential const & get_RNA_TorsionPotential () const
 
rna::chemical_shift::RNA_ChemicalShiftPotential
const & 
get_RNA_ChemicalShiftPotential () const
 
dna::DirectReadoutPotential const & get_DirectReadoutPotential () const
 
mm::MMLJLibrary const & get_MMLJLibrary () const
 
mm::MMLJEnergyTable const & get_MMLJEnergyTable () const
 
mm::MMTorsionLibrary const & get_MMTorsionLibrary () const
 
mm::MMBondAngleLibrary const & get_MMBondAngleLibrary () const
 
mm::MMBondLengthLibrary const & get_MMBondLengthLibrary () const
 
nv::NVlookup const & get_NVLookupTable () const
 
core::scoring::orbitals::OrbitalsLookup
const & 
get_OrbitalsLookupTable () const
 
interface::DDPlookup const & get_DDPLookupTable () const
 
P_AA const & get_P_AA () const
 
UnfoldedStatePotential const & get_UnfoldedStatePotential (std::string const &type) const
 
WaterAdductHBondPotential const & get_WaterAdductHBondPotential () const
 
MembranePotential const & get_MembranePotential () const
 
Membrane_FAPotential const & get_Membrane_FAPotential () const
 
PoissonBoltzmannPotential const & get_PoissonBoltzmannPotential () const
 
disulfides::FullatomDisulfidePotentialget_FullatomDisulfidePotential () const
 
disulfides::CentroidDisulfidePotentialget_CentroidDisulfidePotential () const
 
disulfides::DisulfideMatchingPotentialget_DisulfideMatchingPotential () const
 
methods::EnergyMethodOP energy_method (ScoreType const &t, methods::EnergyMethodOptions const &options) const
 alot of this was pulled from RotamerLibrary.cc More...
 
void add_etable (std::string const &name, etable::EtableOP etable)
 
void add_memb_etable (std::string const &name, etable::MembEtableOP etable)
 pba More...
 
etable::MembEtableCAP memb_etable (std::string const &table_id) const
 pba More...
 
etable::EtableCAP etable (std::string const &etable_id) const
 

Static Public Member Functions

static ScoringManagerget_instance ()
 

Private Member Functions

 ScoringManager ()
 
 ~ScoringManager ()
 

Private Attributes

PairEPotentialOP pairE_potential_
 
RamachandranOP rama_
 
Ramachandran2BOP rama2b_
 
OmegaTetherOP omega_
 
EnvPairPotentialOP env_pair_potential_
 
SmoothEnvPairPotentialOP smooth_env_pair_potential_
 
CenHBPotentialOP cen_hb_potential_
 
SecondaryStructurePotentialOP secondary_structure_potential_
 
std::map< std::string, AtomVDWOPatom_vdw_
 
rna::RNA_AtomVDWOP rna_atom_vdw_
 
geometric_solvation::DatabaseOccSolEneOP occ_hbond_sol_database_
 
dna::DirectReadoutPotentialOP dna_dr_potential_
 
mm::MMLJLibraryOP mm_lj_library_
 
mm::MMLJEnergyTableOP mm_lj_energy_table_
 
mm::MMTorsionLibraryOP mm_torsion_library_
 
mm::MMBondAngleLibraryOP mm_bondangle_library_
 
mm::MMBondLengthLibraryOP mm_bondlength_library_
 
dna::DNABFormPotentialdnabform_
 
dna::DNATorsionPotentialdna_torsion_potential_
 
dna::DNA_BasePotentialOP DNA_base_potential_
 
carbon_hbonds::CarbonHBondPotentialOP carbon_hbond_potential_
 
rna::RNA_LowResolutionPotentialOP rna_low_resolution_potential_
 
rna::RNA_TorsionPotentialOP rna_torsion_potential_
 
rna::chemical_shift::RNA_ChemicalShiftPotentialrna_chemical_shift_potential_
 
P_AAOP p_aa_
 
WaterAdductHBondPotentialOP water_adduct_hbond_potential_
 
GenBornPotentialOP gen_born_potential_
 
disulfides::FullatomDisulfidePotentialOP fa_disulfide_potential_
 
disulfides::CentroidDisulfidePotentialOP cen_disulfide_potential_
 
disulfides::DisulfideMatchingPotentialOP disulfide_matching_potential_
 
MembranePotentialOP membrane_potential_
 
Membrane_FAPotentialOP membrane_fapotential_
 
PoissonBoltzmannPotentialOP PB_potential_
 
UnfoldedStatePotentialOP unf_state_
 
nv::NVlookupOP NV_lookup_table_
 
orbitals::OrbitalsLookupOP orbitals_lookup_table_
 
interface::DDPlookupOP DDP_lookup_table_
 
std::map< std::string,
etable::EtableOP
etables_
 
std::map< std::string,
etable::MembEtableOP
memb_etables_
 
utility::vector1
< methods::EnergyMethodCreatorOP
method_creator_map_
 mutable std::map< std::string, pack::dunbrack::SingleResidueRotamerLibraryCOP > ncaa_rotlibs_; More...
 

Static Private Attributes

static ScoringManagerinstance_
 

Constructor & Destructor Documentation

core::scoring::ScoringManager::ScoringManager ( )
private

Referenced by get_instance().

core::scoring::ScoringManager::~ScoringManager ( )
private

Member Function Documentation

void core::scoring::ScoringManager::add_etable ( std::string const &  name,
etable::EtableOP  etable 
)

References etable(), and etables_.

void core::scoring::ScoringManager::add_memb_etable ( std::string const &  name,
etable::MembEtableOP  etable 
)

pba

References etable(), and memb_etables_.

methods::EnergyMethodOP core::scoring::ScoringManager::energy_method ( ScoreType const &  score_type,
methods::EnergyMethodOptions const &  options 
) const

alot of this was pulled from RotamerLibrary.cc

When a ScoreFunction the weight for a particular ScoreType set from 0 to some non-zero value, it will request an instance of the EnergyMethod class that is responsible for calculating that ScoreType. The ScoringManager responds to that request by asking the EnergyMethodCreator that has claimed responsibility for this ScoreType for a new instance. EnergyMethodCreators must first have registered themselves with the ScoringManager. This should have been done at load time, using a static-variable-initialization function call. See src/core/scoring/etable/EtableEnergy.cc for an example of how the EtableEnergyCreator class registers itself with the ScoringManager.

References method_creator_map_, core::scoring::n_score_types, and core::scoring::python.

etable::EtableCAP core::scoring::ScoringManager::etable ( std::string const &  etable_id) const
void core::scoring::ScoringManager::factory_register ( methods::EnergyMethodCreatorOP  creator)

The ScoringManager acts as an EnergyMethodFactory. All EnergyMethods must create a helper class, an EnergyMethodCreator class, that will respond to a call to its create_energy_method by returning a new instance of that EnergyMethod its helping. This Creator class must also register itself with the ScoringManager at load time and hand an instance of itself to the singleton ScoringManager instance.

References method_creator_map_.

Referenced by core::scoring::methods::PyEnergyMethodRegistrator::PyEnergyMethodRegistrator().

AtomVDW const & core::scoring::ScoringManager::get_AtomVDW ( std::string const &  atom_type_set_name) const

References atom_vdw_.

carbon_hbonds::CarbonHBondPotential const & core::scoring::ScoringManager::get_CarbonHBondPotential ( ) const
CenHBPotential const & core::scoring::ScoringManager::get_CenHBPotential ( ) const

References cen_hb_potential_.

disulfides::CentroidDisulfidePotential & core::scoring::ScoringManager::get_CentroidDisulfidePotential ( ) const
geometric_solvation::DatabaseOccSolEne const & core::scoring::ScoringManager::get_DatabaseOccSolEne ( std::string const &  atom_type_set_name,
Real const &  min_occ_energy 
) const
interface::DDPlookup const & core::scoring::ScoringManager::get_DDPLookupTable ( ) const

References DDP_lookup_table_.

dna::DirectReadoutPotential const & core::scoring::ScoringManager::get_DirectReadoutPotential ( ) const

References dna_dr_potential_.

disulfides::DisulfideMatchingPotential & core::scoring::ScoringManager::get_DisulfideMatchingPotential ( ) const
dna::DNA_BasePotential const & core::scoring::ScoringManager::get_DNA_BasePotential ( ) const

References DNA_base_potential_.

dna::DNABFormPotential const & core::scoring::ScoringManager::get_DNABFormPotential ( ) const

References dnabform_.

dna::DNATorsionPotential const & core::scoring::ScoringManager::get_DNATorsionPotential ( ) const
EnvPairPotential const & core::scoring::ScoringManager::get_EnvPairPotential ( ) const

References env_pair_potential_.

disulfides::FullatomDisulfidePotential & core::scoring::ScoringManager::get_FullatomDisulfidePotential ( ) const
GenBornPotential const & core::scoring::ScoringManager::get_GenBornPotential ( ) const

References gen_born_potential_.

ScoringManager * core::scoring::ScoringManager::get_instance ( )
static

SAFE singleton initialization; static from within a function ensures proper load-time behavior

References instance_, and ScoringManager().

Referenced by protocols::match::downstream::ScoringSecMatchRPE::check2bsc(), protocols::optimize_weights::IterativeOptEDriver::collect_ddG_of_mutation_data(), core::scoring::rna::RNA_FullAtomVDW_BasePhosphateCreator::create_energy_method(), core::scoring::etable::CoarseEtableEnergyCreator::create_energy_method(), core::scoring::disulfides::CentroidDisulfideEnergyCreator::create_energy_method(), core::scoring::disulfides::DisulfideMatchingEnergyCreator::create_energy_method(), core::scoring::rna::RNA_LJ_BaseEnergyCreator::create_energy_method(), core::scoring::etable::EtableEnergyCreator::create_energy_method(), core::scoring::methods::Fa_MbenvEnergyCreator::create_energy_method(), core::scoring::disulfides::FullatomDisulfideEnergyCreator::create_energy_method(), core::scoring::methods::Fa_MbsolvEnergyCreator::create_energy_method(), core::scoring::methods::LK_CosThetaEnergyCreator::create_energy_method(), core::scoring::methods::LK_hackCreator::create_energy_method(), core::optimization::CartesianMultifunc::dump(), core::optimization::AtomTreeMultifunc::dump(), core::optimization::symmetry::SymAtomTreeMultifunc::dump(), protocols::optimize_weights::IterativeOptEDriver::get_nat_aa_opte_data(), protocols::features::HBondFeatures::insert_hbond_lennard_jones_row(), protocols::simple_moves::SmallMover::make_move(), protocols::simple_moves::ShearMover::make_move(), protocols::optimize_weights::IterativeOptEDriver::output_weighted_unfolded_energies(), protocols::loops::loop_closure::kinematic_closure::KinematicMover::perform_rama_check(), core::scoring::methods::PyEnergyMethodRegistrator::PyEnergyMethodRegistrator(), protocols::toolbox::pose_metric_calculators::ClashCountCalculator::recompute(), protocols::qsar::scoring_grid::SolvationGrid::refresh(), protocols::match::output::MatchCollisionFilter::set_filter_by_lj(), core::scoring::ScoreFunction::set_weight(), core::scoring::dna::show_base_pair_params_with_z_scores(), and core::scoring::dna::show_new_base_step_params().

Membrane_FAPotential const & core::scoring::ScoringManager::get_Membrane_FAPotential ( ) const

References membrane_fapotential_.

MembranePotential const & core::scoring::ScoringManager::get_MembranePotential ( ) const

References membrane_potential_.

core::scoring::mm::MMBondAngleLibrary const & core::scoring::ScoringManager::get_MMBondAngleLibrary ( ) const
core::scoring::mm::MMBondLengthLibrary const & core::scoring::ScoringManager::get_MMBondLengthLibrary ( ) const
core::scoring::mm::MMLJEnergyTable const & core::scoring::ScoringManager::get_MMLJEnergyTable ( ) const

References mm_lj_energy_table_.

core::scoring::mm::MMLJLibrary const & core::scoring::ScoringManager::get_MMLJLibrary ( ) const
core::scoring::mm::MMTorsionLibrary const & core::scoring::ScoringManager::get_MMTorsionLibrary ( ) const
nv::NVlookup const & core::scoring::ScoringManager::get_NVLookupTable ( ) const

References NV_lookup_table_.

OmegaTether const & core::scoring::ScoringManager::get_OmegaTether ( ) const

References omega_.

orbitals::OrbitalsLookup const & core::scoring::ScoringManager::get_OrbitalsLookupTable ( ) const
P_AA const & core::scoring::ScoringManager::get_P_AA ( ) const

References p_aa_.

PairEPotential const & core::scoring::ScoringManager::get_PairEPotential ( ) const

References pairE_potential_.

PoissonBoltzmannPotential const & core::scoring::ScoringManager::get_PoissonBoltzmannPotential ( ) const

References PB_potential_.

Ramachandran const & core::scoring::ScoringManager::get_Ramachandran ( ) const
Ramachandran2B const & core::scoring::ScoringManager::get_Ramachandran2B ( ) const

RotamerLibrary & get_RotamerLibrary() const;.

References rama2b_.

rna::RNA_AtomVDW const & core::scoring::ScoringManager::get_RNA_AtomVDW ( ) const

References rna_atom_vdw_.

rna::chemical_shift::RNA_ChemicalShiftPotential const & core::scoring::ScoringManager::get_RNA_ChemicalShiftPotential ( ) const
rna::RNA_LowResolutionPotential const & core::scoring::ScoringManager::get_RNA_LowResolutionPotential ( ) const
rna::RNA_TorsionPotential const & core::scoring::ScoringManager::get_RNA_TorsionPotential ( ) const
SecondaryStructurePotential const & core::scoring::ScoringManager::get_SecondaryStructurePotential ( ) const
SmoothEnvPairPotential const & core::scoring::ScoringManager::get_SmoothEnvPairPotential ( ) const
UnfoldedStatePotential const & core::scoring::ScoringManager::get_UnfoldedStatePotential ( std::string const &  type) const
WaterAdductHBondPotential const & core::scoring::ScoringManager::get_WaterAdductHBondPotential ( ) const
etable::MembEtableCAP core::scoring::ScoringManager::memb_etable ( std::string const &  table_id) const

Member Data Documentation

std::map< std::string, AtomVDWOP > core::scoring::ScoringManager::atom_vdw_
mutableprivate

Referenced by get_AtomVDW().

carbon_hbonds::CarbonHBondPotentialOP core::scoring::ScoringManager::carbon_hbond_potential_
mutableprivate
disulfides::CentroidDisulfidePotentialOP core::scoring::ScoringManager::cen_disulfide_potential_
mutableprivate
CenHBPotentialOP core::scoring::ScoringManager::cen_hb_potential_
mutableprivate

Referenced by get_CenHBPotential().

interface::DDPlookupOP core::scoring::ScoringManager::DDP_lookup_table_
mutableprivate

Referenced by get_DDPLookupTable().

disulfides::DisulfideMatchingPotentialOP core::scoring::ScoringManager::disulfide_matching_potential_
mutableprivate
dna::DNA_BasePotentialOP core::scoring::ScoringManager::DNA_base_potential_
mutableprivate

Referenced by get_DNA_BasePotential().

dna::DirectReadoutPotentialOP core::scoring::ScoringManager::dna_dr_potential_
mutableprivate
dna::DNATorsionPotential* core::scoring::ScoringManager::dna_torsion_potential_
mutableprivate

Referenced by get_DNATorsionPotential().

dna::DNABFormPotential* core::scoring::ScoringManager::dnabform_
mutableprivate

Referenced by get_DNABFormPotential().

EnvPairPotentialOP core::scoring::ScoringManager::env_pair_potential_
mutableprivate

Referenced by get_EnvPairPotential().

std::map< std::string, etable::EtableOP > core::scoring::ScoringManager::etables_
mutableprivate

Referenced by add_etable(), and etable().

disulfides::FullatomDisulfidePotentialOP core::scoring::ScoringManager::fa_disulfide_potential_
mutableprivate
GenBornPotentialOP core::scoring::ScoringManager::gen_born_potential_
mutableprivate

Referenced by get_GenBornPotential().

ScoringManager * core::scoring::ScoringManager::instance_
staticprivate

Referenced by get_instance().

std::map< std::string, etable::MembEtableOP > core::scoring::ScoringManager::memb_etables_
mutableprivate

Referenced by add_memb_etable(), and memb_etable().

Membrane_FAPotentialOP core::scoring::ScoringManager::membrane_fapotential_
mutableprivate
MembranePotentialOP core::scoring::ScoringManager::membrane_potential_
mutableprivate

Referenced by get_MembranePotential().

utility::vector1< methods::EnergyMethodCreatorOP > core::scoring::ScoringManager::method_creator_map_
private

mutable std::map< std::string, pack::dunbrack::SingleResidueRotamerLibraryCOP > ncaa_rotlibs_;

Referenced by energy_method(), and factory_register().

mm::MMBondAngleLibraryOP core::scoring::ScoringManager::mm_bondangle_library_
mutableprivate

Referenced by get_MMBondAngleLibrary().

mm::MMBondLengthLibraryOP core::scoring::ScoringManager::mm_bondlength_library_
mutableprivate

Referenced by get_MMBondLengthLibrary().

mm::MMLJEnergyTableOP core::scoring::ScoringManager::mm_lj_energy_table_
mutableprivate

Referenced by get_MMLJEnergyTable().

mm::MMLJLibraryOP core::scoring::ScoringManager::mm_lj_library_
mutableprivate

Referenced by get_MMLJLibrary().

mm::MMTorsionLibraryOP core::scoring::ScoringManager::mm_torsion_library_
mutableprivate

Referenced by get_MMTorsionLibrary().

nv::NVlookupOP core::scoring::ScoringManager::NV_lookup_table_
mutableprivate

Referenced by get_NVLookupTable().

geometric_solvation::DatabaseOccSolEneOP core::scoring::ScoringManager::occ_hbond_sol_database_
mutableprivate

Referenced by get_DatabaseOccSolEne().

OmegaTetherOP core::scoring::ScoringManager::omega_
mutableprivate

Referenced by get_OmegaTether().

orbitals::OrbitalsLookupOP core::scoring::ScoringManager::orbitals_lookup_table_
mutableprivate

Referenced by get_OrbitalsLookupTable().

P_AAOP core::scoring::ScoringManager::p_aa_
mutableprivate

Referenced by get_P_AA().

PairEPotentialOP core::scoring::ScoringManager::pairE_potential_
mutableprivate

Referenced by get_PairEPotential().

PoissonBoltzmannPotentialOP core::scoring::ScoringManager::PB_potential_
mutableprivate
Ramachandran2BOP core::scoring::ScoringManager::rama2b_
mutableprivate

Referenced by get_Ramachandran2B().

RamachandranOP core::scoring::ScoringManager::rama_
mutableprivate

Referenced by get_Ramachandran().

rna::RNA_AtomVDWOP core::scoring::ScoringManager::rna_atom_vdw_
mutableprivate

Referenced by get_RNA_AtomVDW().

rna::chemical_shift::RNA_ChemicalShiftPotential* core::scoring::ScoringManager::rna_chemical_shift_potential_
mutableprivate
rna::RNA_LowResolutionPotentialOP core::scoring::ScoringManager::rna_low_resolution_potential_
mutableprivate
rna::RNA_TorsionPotentialOP core::scoring::ScoringManager::rna_torsion_potential_
mutableprivate
SecondaryStructurePotentialOP core::scoring::ScoringManager::secondary_structure_potential_
mutableprivate
SmoothEnvPairPotentialOP core::scoring::ScoringManager::smooth_env_pair_potential_
mutableprivate
UnfoldedStatePotentialOP core::scoring::ScoringManager::unf_state_
mutableprivate
WaterAdductHBondPotentialOP core::scoring::ScoringManager::water_adduct_hbond_potential_
mutableprivate

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