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Rosetta Core
2014.16.56682
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#include <EnergyMethodOptions.hh>
Public Member Functions | |
| EnergyMethodOptions () | |
| void | initialize_from_options () |
| Initialize a new EnergyMethodOptions with defaults from the command line. More... | |
| EnergyMethodOptions (EnergyMethodOptions const &src) | |
| copy constructor More... | |
| virtual | ~EnergyMethodOptions () |
| EnergyMethodOptions const & | operator= (EnergyMethodOptions const &src) |
| copy operator More... | |
| std::string const & | etable_type () const |
| void | etable_type (std::string const &type) |
| bool | analytic_etable_evaluation () const |
| void | analytic_etable_evaluation (bool setting) |
| std::string const & | unfolded_energies_type () const |
| void | unfolded_energies_type (std::string const &type) |
| bool | exclude_protein_protein_fa_elec () const |
| void | exclude_protein_protein_fa_elec (bool const setting) |
| bool | exclude_monomer_fa_elec () const |
| void | exclude_monomer_fa_elec (bool const setting) |
| core::Real | elec_max_dis () const |
| The maximum (all atom) distance at which fa_elec is non-zero. More... | |
| void | elec_max_dis (core::Real setting) |
| core::Real | elec_min_dis () const |
| The minimium (all atom) distance for which fa_elec changes with distances. More... | |
| void | elec_min_dis (core::Real setting) |
| core::Real | elec_die () const |
| The dielectric used for the fa_elec term. More... | |
| void | elec_die (core::Real setting) |
| bool | elec_no_dis_dep_die () const |
| Should fa_elec use a constant (non-distance dependant) dielectric? More... | |
| void | elec_no_dis_dep_die (bool setting) |
| bool | smooth_fa_elec () const |
| void | smooth_fa_elec (bool setting) |
| bool | exclude_DNA_DNA () const |
| void | exclude_DNA_DNA (bool const setting) |
| core::Real | intrares_elec_correction_scale () const |
| void | intrares_elec_correction_scale (core::Real setting) |
| hbonds::HBondOptions const & | hbond_options () const |
| Read access to the hbond options object. More... | |
| hbonds::HBondOptions & | hbond_options () |
| non-const access to the hbond options object More... | |
| void | hbond_options (hbonds::HBondOptions const &opts) |
| Set the hbond options object – makes a deep copy More... | |
| etable::EtableOptions const & | etable_options () const |
| Read access to the hbond options object. More... | |
| etable::EtableOptions & | etable_options () |
| non-const access to the hbond options object More... | |
| void | etable_options (etable::EtableOptions const &opts) |
| Set the etable options object – makes a deep copy More... | |
| std::string const & | pb_bound_tag () const |
| std::string & | pb_bound_tag () |
| void | pb_bound_tag (std::string const &tag) |
| std::string const & | pb_unbound_tag () const |
| std::string & | pb_unbound_tag () |
| void | pb_unbound_tag (std::string const &tag) |
| std::string const & | atom_vdw_atom_type_set_name () const |
| This is used in the construction of the VDW_Energy's AtomVDW object. More... | |
| void | atom_vdw_atom_type_set_name (std::string const &setting) |
| core::Size | cst_max_seq_sep () const |
| void | cst_max_seq_sep (Size const setting) |
| utility::vector1< std::string > const & | bond_angle_central_atoms_to_score () const |
| deprecated More... | |
| void | bond_angle_central_atoms_to_score (utility::vector1< std::string > const &atom_names) |
| depricated More... | |
| scoring::mm::MMBondAngleResidueTypeParamSetOP | bond_angle_residue_type_param_set () |
| scoring::mm::MMBondAngleResidueTypeParamSetCOP | bond_angle_residue_type_param_set () const |
| void | bond_angle_residue_type_param_set (scoring::mm::MMBondAngleResidueTypeParamSetOP param_set) |
| void | set_strand_strand_weights (int ss_lowstrand, int ss_cutoff) |
| SecondaryStructureWeights const & | secondary_structure_weights () const |
| SecondaryStructureWeights & | secondary_structure_weights () |
| bool | has_method_weights (ScoreType const &type) const |
| utility::vector1< Real > const & | method_weights (ScoreType const &type) const |
| void | set_method_weights (ScoreType const &type, utility::vector1< Real > const &wts) |
| void | get_cartesian_bonded_parameters (Real &len, Real &ang, Real &tors, Real &proton, Real &imp) const |
| get the harmonic bond angle and bond-length spring constants More... | |
| void | set_cartesian_bonded_parameters (Real len, Real ang, Real tors, Real proton, Real imp) |
| set the harmonic bond angle and bond-length spring constants More... | |
| bool | get_cartesian_bonded_linear () const |
| get the harmonic bond angle and bond-length spring constants More... | |
| void | set_cartesian_bonded_linear (bool lin_in) |
| set the harmonic bond angle and bond-length spring constants More... | |
| void | show (std::ostream &out) const |
| void | insert_score_function_method_options_rows (Size batch_id, std::string const &score_function_name, utility::sql_database::sessionOP db_session) const |
Static Public Member Functions | |
| static void | write_score_function_method_options_table_schema (utility::sql_database::sessionOP db_session) |
Private Types | |
| typedef std::map< ScoreType, utility::vector1< Real > > | MethodWeights |
| expand this to a class and include ss weights inside More... | |
Friends | |
| bool | operator== (EnergyMethodOptions const &a, EnergyMethodOptions const &b) |
| used inside ScoreFunctionInfo::operator== More... | |
| bool | operator!= (EnergyMethodOptions const &a, EnergyMethodOptions const &b) |
| used inside ScoreFunctionInfo::operator== More... | |
add more options here NOTE: If you add an option, make sure you also update the constructor, the assignment operator, the == comparison operator, and the show method in the .cc file! right now this class should be pretty light-weight since a copy is held inside ScoreFunctionInfo
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expand this to a class and include ss weights inside
| core::scoring::methods::EnergyMethodOptions::EnergyMethodOptions | ( | ) |
References chemical, initialize_from_options(), and scoring.
| core::scoring::methods::EnergyMethodOptions::EnergyMethodOptions | ( | EnergyMethodOptions const & | src | ) |
copy constructor
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References analytic_etable_evaluation_.
| string const & core::scoring::methods::EnergyMethodOptions::atom_vdw_atom_type_set_name | ( | ) | const |
This is used in the construction of the VDW_Energy's AtomVDW object.
References atom_vdw_atom_type_set_name_.
| void core::scoring::methods::EnergyMethodOptions::atom_vdw_atom_type_set_name | ( | std::string const & | setting | ) |
References atom_vdw_atom_type_set_name_.
| vector1< string > const & core::scoring::methods::EnergyMethodOptions::bond_angle_central_atoms_to_score | ( | ) | const |
deprecated
References bond_angle_central_atoms_to_score_, and bond_angle_residue_type_param_set_.
| void core::scoring::methods::EnergyMethodOptions::bond_angle_central_atoms_to_score | ( | utility::vector1< std::string > const & | atom_names | ) |
depricated
| core::scoring::mm::MMBondAngleResidueTypeParamSetOP core::scoring::methods::EnergyMethodOptions::bond_angle_residue_type_param_set | ( | ) |
References bond_angle_residue_type_param_set_.
Referenced by core::scoring::methods::MMBondAngleEnergy::MMBondAngleEnergy().
| core::scoring::mm::MMBondAngleResidueTypeParamSetCOP core::scoring::methods::EnergyMethodOptions::bond_angle_residue_type_param_set | ( | ) | const |
References bond_angle_residue_type_param_set_.
| void core::scoring::methods::EnergyMethodOptions::bond_angle_residue_type_param_set | ( | scoring::mm::MMBondAngleResidueTypeParamSetOP | param_set | ) |
References bond_angle_residue_type_param_set_.
| core::Size core::scoring::methods::EnergyMethodOptions::cst_max_seq_sep | ( | ) | const |
| void core::scoring::methods::EnergyMethodOptions::cst_max_seq_sep | ( | Size const | setting | ) |
References cst_max_seq_sep_.
| core::Real core::scoring::methods::EnergyMethodOptions::elec_die | ( | ) | const |
The dielectric used for the fa_elec term.
References elec_die_.
| void core::scoring::methods::EnergyMethodOptions::elec_die | ( | core::Real | setting | ) |
References elec_die_.
| core::Real core::scoring::methods::EnergyMethodOptions::elec_max_dis | ( | ) | const |
The maximum (all atom) distance at which fa_elec is non-zero.
References elec_max_dis_.
| void core::scoring::methods::EnergyMethodOptions::elec_max_dis | ( | core::Real | setting | ) |
References elec_max_dis_.
| core::Real core::scoring::methods::EnergyMethodOptions::elec_min_dis | ( | ) | const |
The minimium (all atom) distance for which fa_elec changes with distances.
References elec_min_dis_.
| void core::scoring::methods::EnergyMethodOptions::elec_min_dis | ( | core::Real | setting | ) |
References elec_min_dis_.
| bool core::scoring::methods::EnergyMethodOptions::elec_no_dis_dep_die | ( | ) | const |
Should fa_elec use a constant (non-distance dependant) dielectric?
References elec_no_dis_dep_die_.
| void core::scoring::methods::EnergyMethodOptions::elec_no_dis_dep_die | ( | bool | setting | ) |
References elec_no_dis_dep_die_.
| etable::EtableOptions const & core::scoring::methods::EnergyMethodOptions::etable_options | ( | ) | const |
Read access to the hbond options object.
References etable_options_.
Referenced by core::scoring::ScoringManager::etable().
| etable::EtableOptions & core::scoring::methods::EnergyMethodOptions::etable_options | ( | ) |
non-const access to the hbond options object
References etable_options_.
| void core::scoring::methods::EnergyMethodOptions::etable_options | ( | etable::EtableOptions const & | opts | ) |
Set the etable options object – makes a deep copy
References etable_options_.
| string const & core::scoring::methods::EnergyMethodOptions::etable_type | ( | ) | const |
References etable_type_.
Referenced by core::scoring::rna::RNA_FullAtomVDW_BasePhosphateCreator::create_energy_method(), core::scoring::etable::CoarseEtableEnergyCreator::create_energy_method(), core::scoring::rna::RNA_LJ_BaseEnergyCreator::create_energy_method(), core::scoring::methods::Fa_MbenvEnergyCreator::create_energy_method(), core::scoring::methods::LK_PolarNonPolarEnergyCreator::create_energy_method(), core::scoring::methods::LK_hackCreator::create_energy_method(), core::scoring::methods::Fa_MbsolvEnergyCreator::create_energy_method(), and core::scoring::ScoringManager::etable().
| void core::scoring::methods::EnergyMethodOptions::etable_type | ( | std::string const & | type | ) |
References etable_type_.
| bool core::scoring::methods::EnergyMethodOptions::exclude_DNA_DNA | ( | ) | const |
| void core::scoring::methods::EnergyMethodOptions::exclude_DNA_DNA | ( | bool const | setting | ) |
| bool core::scoring::methods::EnergyMethodOptions::exclude_monomer_fa_elec | ( | ) | const |
References exclude_monomer_fa_elec_.
| void core::scoring::methods::EnergyMethodOptions::exclude_monomer_fa_elec | ( | bool const | setting | ) |
References exclude_monomer_fa_elec_.
| bool core::scoring::methods::EnergyMethodOptions::exclude_protein_protein_fa_elec | ( | ) | const |
References exclude_protein_protein_fa_elec_.
| void core::scoring::methods::EnergyMethodOptions::exclude_protein_protein_fa_elec | ( | bool const | setting | ) |
References exclude_protein_protein_fa_elec_.
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get the harmonic bond angle and bond-length spring constants
References cartbonded_linear_.
Referenced by core::scoring::methods::CartesianBondedEnergy::CartesianBondedEnergy().
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get the harmonic bond angle and bond-length spring constants
References cartbonded_ang_, cartbonded_improper_, cartbonded_len_, cartbonded_proton_, and cartbonded_tors_.
Referenced by core::scoring::methods::CartesianBondedEnergy::CartesianBondedEnergy().
| hbonds::HBondOptions const & core::scoring::methods::EnergyMethodOptions::hbond_options | ( | ) | const |
Read access to the hbond options object.
References hbond_options_.
Referenced by core::scoring::hbonds::HBondEnergyCreator::create_energy_method().
| hbonds::HBondOptions & core::scoring::methods::EnergyMethodOptions::hbond_options | ( | ) |
non-const access to the hbond options object
References hbond_options_.
| void core::scoring::methods::EnergyMethodOptions::hbond_options | ( | hbonds::HBondOptions const & | opts | ) |
Set the hbond options object – makes a deep copy
References hbond_options_.
| void core::scoring::methods::EnergyMethodOptions::initialize_from_options | ( | ) |
Initialize a new EnergyMethodOptions with defaults from the command line.
References basic::options::OptionKeys::score::analytic_etable_evaluation, analytic_etable_evaluation_, basic::options::OptionKeys::score::elec_die, elec_die_, basic::options::OptionKeys::score::elec_max_dis, elec_max_dis_, basic::options::OptionKeys::score::elec_min_dis, elec_min_dis_, elec_no_dis_dep_die_, basic::options::OptionKeys::score::elec_r_option, basic::options::OptionKeys::dna::specificity::exclude_dna_dna, exclude_DNA_DNA_, basic::options::OptionKeys::score::intrares_elec_correction_scale, intrares_elec_correction_scale_, basic::options::option, basic::options::OptionKeys::score::smooth_fa_elec, and smooth_fa_elec_.
Referenced by EnergyMethodOptions().
| void core::scoring::methods::EnergyMethodOptions::insert_score_function_method_options_rows | ( | Size | batch_id, |
| std::string const & | score_function_name, | ||
| utility::sql_database::sessionOP | db_session | ||
| ) | const |
References analytic_etable_evaluation_, atom_vdw_atom_type_set_name_, cartbonded_ang_, cartbonded_len_, cartbonded_linear_, cartbonded_proton_, cartbonded_tors_, cst_max_seq_sep_, elec_die_, elec_max_dis_, elec_min_dis_, elec_no_dis_dep_die_, etable_type_, exclude_DNA_DNA_, exclude_monomer_fa_elec_, exclude_protein_protein_fa_elec_, intrares_elec_correction_scale_, utility::sql_database::DatabaseMode::mysql, name_from_database_mode(), utility::sql_database::DatabaseMode::postgres, basic::database::safely_prepare_statement(), basic::database::safely_write_to_database(), utility::sql_database::DatabaseMode::sqlite3, unfolded_energies_type_, and utility_exit_with_message.
| core::Real core::scoring::methods::EnergyMethodOptions::intrares_elec_correction_scale | ( | ) | const |
References intrares_elec_correction_scale_.
| void core::scoring::methods::EnergyMethodOptions::intrares_elec_correction_scale | ( | core::Real | setting | ) |
References intrares_elec_correction_scale_.
| vector1< Real > const & core::scoring::methods::EnergyMethodOptions::method_weights | ( | ScoreType const & | type | ) | const |
References method_weights_, core::scoring::name_from_score_type(), and utility_exit_with_message.
Referenced by core::scoring::methods::ReferenceEnergyCreator::create_energy_method(), core::scoring::methods::UnfoldedStateEnergyCreator::create_energy_method(), and core::scoring::methods::ReferenceEnergyNoncanonicalCreator::create_energy_method().
| EnergyMethodOptions const & core::scoring::methods::EnergyMethodOptions::operator= | ( | EnergyMethodOptions const & | src | ) |
copy operator
References analytic_etable_evaluation_, atom_vdw_atom_type_set_name_, bond_angle_central_atoms_to_score_, bond_angle_residue_type_param_set_, cartbonded_ang_, cartbonded_len_, cartbonded_linear_, cartbonded_proton_, cartbonded_tors_, cst_max_seq_sep_, elec_die_, elec_max_dis_, elec_min_dis_, elec_no_dis_dep_die_, etable_options_, etable_type_, exclude_DNA_DNA_, exclude_monomer_fa_elec_, exclude_protein_protein_fa_elec_, hbond_options_, intrares_elec_correction_scale_, method_weights_, pb_bound_tag_, pb_unbound_tag_, smooth_fa_elec_, ss_weights_, and unfolded_energies_type_.
| std::string const & core::scoring::methods::EnergyMethodOptions::pb_bound_tag | ( | ) | const |
References pb_bound_tag_.
| std::string & core::scoring::methods::EnergyMethodOptions::pb_bound_tag | ( | ) |
References pb_bound_tag_.
| void core::scoring::methods::EnergyMethodOptions::pb_bound_tag | ( | std::string const & | tag | ) |
References pb_bound_tag_.
| std::string const & core::scoring::methods::EnergyMethodOptions::pb_unbound_tag | ( | ) | const |
References pb_unbound_tag_.
| std::string & core::scoring::methods::EnergyMethodOptions::pb_unbound_tag | ( | ) |
References pb_unbound_tag_.
| void core::scoring::methods::EnergyMethodOptions::pb_unbound_tag | ( | std::string const & | tag | ) |
References pb_unbound_tag_.
| SecondaryStructureWeights const & core::scoring::methods::EnergyMethodOptions::secondary_structure_weights | ( | ) | const |
References ss_weights_.
Referenced by core::scoring::methods::SecondaryStructureEnergy::finalize_total_energy().
| SecondaryStructureWeights & core::scoring::methods::EnergyMethodOptions::secondary_structure_weights | ( | ) |
References ss_weights_.
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set the harmonic bond angle and bond-length spring constants
References cartbonded_linear_.
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set the harmonic bond angle and bond-length spring constants
References cartbonded_ang_, cartbonded_improper_, cartbonded_len_, cartbonded_proton_, and cartbonded_tors_.
| void core::scoring::methods::EnergyMethodOptions::set_method_weights | ( | ScoreType const & | type, |
| utility::vector1< Real > const & | wts | ||
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References method_weights_.
| void core::scoring::methods::EnergyMethodOptions::show | ( | std::ostream & | out | ) | const |
References analytic_etable_evaluation_, atom_vdw_atom_type_set_name_, bond_angle_central_atoms_to_score_, bond_angle_residue_type_param_set_, cst_max_seq_sep_, elec_die_, elec_max_dis_, elec_min_dis_, elec_no_dis_dep_die_, etable_type_, exclude_DNA_DNA_, exclude_monomer_fa_elec_, exclude_protein_protein_fa_elec_, hbond_options_, method_weights_, pb_bound_tag_, pb_unbound_tag_, smooth_fa_elec_, and unfolded_energies_type_.
Referenced by core::scoring::methods::operator<<().
| bool core::scoring::methods::EnergyMethodOptions::smooth_fa_elec | ( | ) | const |
References smooth_fa_elec_.
| void core::scoring::methods::EnergyMethodOptions::smooth_fa_elec | ( | bool | setting | ) |
References smooth_fa_elec_.
| string const & core::scoring::methods::EnergyMethodOptions::unfolded_energies_type | ( | ) | const |
References unfolded_energies_type_.
Referenced by core::scoring::methods::UnfoldedStateEnergyCreator::create_energy_method().
| void core::scoring::methods::EnergyMethodOptions::unfolded_energies_type | ( | std::string const & | type | ) |
References unfolded_energies_type_.
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used inside ScoreFunctionInfo::operator==
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used inside ScoreFunctionInfo::operator==
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Referenced by bond_angle_central_atoms_to_score(), operator=(), core::scoring::methods::operator==(), and show().
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Referenced by get_cartesian_bonded_parameters(), and set_cartesian_bonded_parameters().
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Referenced by etable_options(), operator=(), and core::scoring::methods::operator==().
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Referenced by exclude_DNA_DNA(), hbond_options(), operator=(), core::scoring::methods::operator==(), and show().
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Referenced by has_method_weights(), method_weights(), operator=(), core::scoring::methods::operator==(), set_method_weights(), and show().
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Referenced by operator=(), core::scoring::methods::operator==(), pb_bound_tag(), and show().
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Referenced by operator=(), core::scoring::methods::operator==(), pb_unbound_tag(), and show().
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Referenced by initialize_from_options(), operator=(), core::scoring::methods::operator==(), show(), and smooth_fa_elec().
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1.8.7