#include <RNA_TorsionPotential.hh>
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| bool | check_intra_residue (id::TorsionID const &torsion_id, pose::Pose const &pose, Size const seqpos) const |
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| void | init_potentials_from_rna_torsion_database_files () |
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| void | initialize_potential_from_file (core::scoring::func::FuncOP &func, std::string const &filename) |
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| void | init_fade_functions () |
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| bool | should_score_torsion (core::pose::Pose const &pose, core::id::TorsionID const &torsion_id) const |
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| bool | get_f1_f2 (core::id::TorsionID const &torsion_id, core::pose::Pose const &pose, core::id::AtomID const &id, Vector &f1, Vector &f2) const |
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| void | Output_boolean (std::string const &tag, bool boolean) const |
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| bool | is_cutpoint_closed_atom (core::conformation::Residue const &rsd, core::id::AtomID const &id) const |
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| void | print_torsion_info (core::pose::Pose const &pose, id::TorsionID const &torsion_id) const |
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| bool | is_cutpoint_closed_torsion (core::pose::Pose const &pose, core::id::TorsionID const &torsion_id) const |
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| core::scoring::rna::RNA_TorsionPotential::RNA_TorsionPotential |
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References chemical, basic::database::full_name(), init_fade_functions(), init_potentials_from_rna_torsion_database_files(), basic::options::option, option, options, path_to_torsion_files_, rna, basic::options::OptionKeys::score::rna_torsion_potential, rna_torsion_skip_chainbreak, score, syn_G_potential_bonus, core::scoring::TR, use_2prime_OH_potential, use_new_potential_, user, and verbose_.
| core::scoring::rna::RNA_TorsionPotential::~RNA_TorsionPotential |
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References core::chemical::rna::ALPHA, core::chemical::rna::RNA_FittedTorsionInfo::alpha_aform(), alpha_potential_, core::id::BB, beta, core::chemical::rna::BETA, beta_potential_, core::chemical::rna::CHI, core::id::CHI, chi_north_potential_guanosine_, chi_north_potential_others_, core::chemical::rna::RNA_ResidueType::chi_number_pseudoalpha(), core::chemical::rna::RNA_ResidueType::chi_number_pseudobeta(), core::chemical::rna::RNA_ResidueType::chi_number_pseudoepsilon(), core::chemical::rna::RNA_ResidueType::chi_number_pseudogamma(), core::chemical::rna::RNA_ResidueType::chi_number_pseudozeta(), chi_potential_syn_guanosine_bonus_, chi_purine_north_potential_, chi_purine_south_potential_, chi_pyrimidine_north_potential_, chi_pyrimidine_south_potential_, chi_south_potential_guanosine_, chi_south_potential_others_, core::chemical::rna::DELTA, delta_north_potential_, delta_south_potential_, epsilon, core::chemical::rna::EPSILON, epsilon_north_potential_, epsilon_south_potential_, fade_alpha_ap_, fade_alpha_sc_minus_, fade_alpha_sc_plus_, fade_delta_north_, fade_delta_south_, core::chemical::rna::GAMMA, gamma_potential_, get_f1_f2(), core::chemical::ResidueType::is_RNA(), core::conformation::Residue::is_RNA(), core::conformation::Residue::mainchain_torsion(), core::chemical::na_rad, core::chemical::na_rgu, nres, core::chemical::rna::NU1, nu1_north_potential_, nu1_south_potential_, core::chemical::rna::NU2, nu2_north_potential_, nu2_south_potential_, core::chemical::rna::NUM_RNA_MAINCHAIN_TORSIONS(), core::chemical::rna::O2H, o2h_north_potential_, o2h_south_potential_, principal_angle_degrees(), numeric::principal_angle_degrees(), radians(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), rna_fitted_torsion_info_, core::scoring::rna_torsion, core::chemical::ResidueType::RNA_type(), syn_G_potential_bonus_, core::pose::Pose::total_residue(), core::conformation::Residue::type(), use_2prime_OH_potential_, use_new_potential_, core::chemical::rna::ZETA, zeta_alpha_ap_potential_, zeta_alpha_sc_minus_potential_, and zeta_alpha_sc_plus_potential_.
Referenced by core::scoring::rna::RNA_TorsionEnergy::eval_atom_derivative().
References core::conformation::Residue::aa(), core::chemical::rna::RNA_FittedTorsionInfo::alpha_aform(), alpha_potential_, core::id::BB, beta, core::chemical::rna::BETA, beta_potential_, core::chemical::rna::CHI, core::id::CHI, core::conformation::Residue::chi(), chi_north_potential_guanosine_, chi_north_potential_others_, core::chemical::rna::RNA_ResidueType::chi_number_pseudoalpha(), core::chemical::rna::RNA_ResidueType::chi_number_pseudobeta(), core::chemical::rna::RNA_ResidueType::chi_number_pseudoepsilon(), core::chemical::rna::RNA_ResidueType::chi_number_pseudogamma(), core::chemical::rna::RNA_ResidueType::chi_number_pseudozeta(), chi_potential_syn_guanosine_bonus_, chi_purine_north_potential_, chi_purine_south_potential_, chi_pyrimidine_north_potential_, chi_pyrimidine_south_potential_, chi_south_potential_guanosine_, chi_south_potential_others_, core::chemical::rna::DELTA, delta_north_potential_, delta_south_potential_, epsilon_north_potential_, epsilon_south_potential_, fade_alpha_ap_, fade_alpha_sc_minus_, fade_alpha_sc_plus_, fade_delta_north_, fade_delta_south_, core::chemical::rna::GAMMA, gamma_potential_, core::conformation::Residue::is_RNA(), core::conformation::Residue::mainchain_torsion(), core::chemical::na_rad, core::chemical::na_rgu, core::chemical::rna::NU1, nu1_north_potential_, nu1_south_potential_, core::chemical::rna::NU2, nu2_north_potential_, nu2_south_potential_, core::chemical::rna::NUM_RNA_MAINCHAIN_TORSIONS(), core::chemical::rna::O2H, o2h_north_potential_, o2h_south_potential_, numeric::principal_angle_degrees(), principal_angle_degrees(), rna_fitted_torsion_info_, core::chemical::ResidueType::RNA_type(), score, core::conformation::Residue::seqpos(), should_score_torsion(), syn_G_potential_bonus_, core::scoring::TR, core::conformation::Residue::type(), use_2prime_OH_potential_, use_new_potential_, verbose_, zeta_alpha_ap_potential_, zeta_alpha_sc_minus_potential_, and zeta_alpha_sc_plus_potential_.
Referenced by core::scoring::rna::RNA_TorsionEnergy::eval_intrares_energy().
| void core::scoring::rna::RNA_TorsionPotential::init_fade_functions |
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| void core::scoring::rna::RNA_TorsionPotential::init_potentials_from_rna_torsion_database_files |
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References alpha_potential_, beta_potential_, chi_north_potential_guanosine_, chi_north_potential_others_, chi_potential_syn_guanosine_bonus_, chi_purine_north_potential_, chi_purine_south_potential_, chi_pyrimidine_north_potential_, chi_pyrimidine_south_potential_, chi_south_potential_guanosine_, chi_south_potential_others_, delta_north_potential_, delta_south_potential_, epsilon_north_potential_, epsilon_south_potential_, utility::file::file_exists(), basic::database::full_name(), gamma_potential_, initialize_potential_from_file(), nu1_north_potential_, nu1_south_potential_, nu2_north_potential_, nu2_south_potential_, o2h_north_potential_, o2h_south_potential_, path_to_torsion_files_, syn_G_potential_bonus_, use_new_potential_, zeta_alpha_ap_potential_, zeta_alpha_sc_minus_potential_, and zeta_alpha_sc_plus_potential_.
Referenced by RNA_TorsionPotential().
| void core::scoring::rna::RNA_TorsionPotential::initialize_potential_from_file |
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core::scoring::func::FuncOP & |
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std::string const & |
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References core::chemical::rna::ALPHA, core::id::BB, core::chemical::rna::BETA, core::chemical::CUTPOINT_LOWER, core::chemical::CUTPOINT_UPPER, core::chemical::rna::DELTA, core::chemical::rna::EPSILON, core::chemical::rna::GAMMA, core::conformation::Residue::has_variant_type(), core::pose::Pose::residue(), core::id::TorsionID::rsd(), core::id::TorsionID::torsion(), core::pose::Pose::total_residue(), core::id::TorsionID::type(), utility_exit_with_message, and core::chemical::rna::ZETA.
Referenced by should_score_torsion().
| void core::scoring::rna::RNA_TorsionPotential::Output_boolean |
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std::string const & |
tag, |
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bool |
boolean |
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References core::chemical::ResidueType::atom_name(), core::conformation::Residue::atom_type(), core::conformation::Residue::atom_type_index(), core::conformation::Residue::atomic_charge(), core::id::AtomID::atomno(), core::pose::Pose::conformation(), core::conformation::Conformation::get_torsion_angle_atom_ids(), core::pose::Pose::residue(), core::id::AtomID::rsd(), core::scoring::TR, and core::conformation::Residue::type().
Referenced by should_score_torsion().
References core::chemical::rna::ALPHA, alpha_potential_, core::id::BB, core::chemical::rna::DELTA, epsilon, core::chemical::rna::EPSILON, epsilon_north_potential_, epsilon_south_potential_, fade_alpha_ap_, fade_alpha_sc_minus_, fade_alpha_sc_plus_, fade_delta_north_, fade_delta_south_, core::conformation::Residue::is_RNA(), core::conformation::Residue::mainchain_torsion(), numeric::principal_angle_degrees(), score, core::conformation::Residue::seqpos(), should_score_torsion(), core::scoring::TR, verbose_, core::chemical::rna::ZETA, zeta_alpha_ap_potential_, zeta_alpha_sc_minus_potential_, and zeta_alpha_sc_plus_potential_.
Referenced by core::scoring::rna::RNA_TorsionEnergy::residue_pair_energy().
| void core::scoring::rna::RNA_TorsionPotential::set_verbose |
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References core::id::AtomID::atomno(), core::pose::Pose::conformation(), core::conformation::Conformation::get_torsion_angle_atom_ids(), is_cutpoint_closed_atom(), is_cutpoint_closed_torsion(), core::conformation::Residue::is_RNA(), core::pose::rna::is_rna_chainbreak(), core::conformation::Residue::is_virtual(), Output_boolean(), print_torsion_info(), core::pose::Pose::residue(), core::id::AtomID::rsd(), runtime_assert, core::conformation::Residue::seqpos(), skip_chainbreak_torsions_, core::scoring::TR, utility_exit_with_message, and verbose_.
Referenced by eval_intrares_energy(), get_f1_f2(), and residue_pair_energy().
| Real const core::scoring::rna::RNA_TorsionPotential::alpha_fade_ |
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| Real const core::scoring::rna::RNA_TorsionPotential::delta_fade_ |
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| std::string core::scoring::rna::RNA_TorsionPotential::path_to_torsion_files_ |
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| bool const core::scoring::rna::RNA_TorsionPotential::rna_tight_torsions_ |
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| bool const core::scoring::rna::RNA_TorsionPotential::skip_chainbreak_torsions_ |
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| Real const core::scoring::rna::RNA_TorsionPotential::syn_G_potential_bonus_ |
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| bool const core::scoring::rna::RNA_TorsionPotential::use_2prime_OH_potential_ |
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| bool core::scoring::rna::RNA_TorsionPotential::use_new_potential_ |
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| bool core::scoring::rna::RNA_TorsionPotential::verbose_ |
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The documentation for this class was generated from the following files: