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Rosetta 3.5
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#include <RNA_TorsionPotential.hh>


Public Member Functions | |
| RNA_TorsionPotential () | |
| virtual | ~RNA_TorsionPotential () |
| Real | eval_intrares_energy (core::conformation::Residue const &rsd, pose::Pose const &pose) const |
| Real | residue_pair_energy (core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2, pose::Pose const &pose) const |
| void | eval_atom_derivative (id::AtomID const &id, pose::Pose const &pose, EnergyMap const &weights, Vector &F1, Vector &F2) const |
Private Member Functions | |
| bool | check_intra_residue (id::TorsionID const &torsion_id, pose::Pose const &pose, Size const seqpos) const |
| void | init_potentials_from_rna_torsion_database_files () |
| void | initialize_potential_from_file (core::scoring::constraints::FuncOP &func, std::string const &filename) |
| void | init_fade_functions () |
| bool | Should_score_torsion (core::pose::Pose const &pose, core::id::TorsionID const &torsion_id) const |
| 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 |
| void | Output_boolean (std::string const &tag, bool boolean) const |
| bool | Is_cutpoint_closed_atom (core::conformation::Residue const &rsd, core::id::AtomID const &id) const |
| void | print_torsion_info (core::pose::Pose const &pose, id::TorsionID const &torsion_id) const |
| bool | Is_cutpoint_closed_torsion (core::pose::Pose const &pose, core::id::TorsionID const &torsion_id) const |
Definition at line 45 of file RNA_TorsionPotential.hh.
| core::scoring::rna::RNA_TorsionPotential::RNA_TorsionPotential | ( | ) |
Definition at line 115 of file RNA_TorsionPotential.cc.
References protocols::fldsgn::topology::compare(), init_fade_functions(), init_potentials_from_rna_torsion_database_files(), path_to_torsion_files_, and use_new_potential_.
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Definition at line 113 of file RNA_TorsionPotential.cc.
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Definition at line 535 of file RNA_TorsionPotential.cc.
References core::pose::Pose::conformation(), core::conformation::Conformation::get_torsion_angle_atom_ids(), and core::id::AtomID::rsd().
| void core::scoring::rna::RNA_TorsionPotential::eval_atom_derivative | ( | id::AtomID const & | id, |
| pose::Pose const & | pose, | ||
| EnergyMap const & | weights, | ||
| Vector & | F1, | ||
| Vector & | F2 | ||
| ) | const |
Definition at line 345 of file RNA_TorsionPotential.cc.
References core::scoring::rna::ALPHA, alpha_potential_, core::id::BB, core::scoring::rna::BETA, beta_potential_, core::scoring::rna::CHI, core::id::CHI, chi_north_potential_guanosine_, chi_north_potential_others_, 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::scoring::rna::DELTA, delta_north_potential_, delta_south_potential_, core::scoring::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::scoring::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, core::scoring::rna::NU1, nu1_north_potential_, nu1_south_potential_, core::scoring::rna::NU2, nu2_north_potential_, nu2_south_potential_, core::scoring::rna::NUM_RNA_MAINCHAIN_TORSIONS(), core::scoring::rna::O2H, o2h_north_potential_, o2h_south_potential_, core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::scoring::rna_torsion, core::pose::Pose::total_residue(), use_2prime_OH_potential_, use_new_potential_, core::scoring::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().
| Real core::scoring::rna::RNA_TorsionPotential::eval_intrares_energy | ( | core::conformation::Residue const & | rsd, |
| pose::Pose const & | pose | ||
| ) | const |
Definition at line 159 of file RNA_TorsionPotential.cc.
References core::conformation::Residue::aa(), core::id::BB, core::scoring::rna::BETA, beta_potential_, core::scoring::rna::CHI, core::id::CHI, core::conformation::Residue::chi(), chi_north_potential_guanosine_, chi_north_potential_others_, 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::scoring::rna::DELTA, delta_north_potential_, delta_south_potential_, fade_delta_north_, fade_delta_south_, core::scoring::rna::GAMMA, gamma_potential_, core::conformation::Residue::is_RNA(), core::conformation::Residue::mainchain_torsion(), core::chemical::na_rad, core::chemical::na_rgu, core::scoring::rna::NU1, nu1_north_potential_, nu1_south_potential_, core::scoring::rna::NU2, nu2_north_potential_, nu2_south_potential_, core::scoring::rna::NUM_RNA_MAINCHAIN_TORSIONS(), core::scoring::rna::O2H, o2h_north_potential_, o2h_south_potential_, core::conformation::Residue::seqpos(), Should_score_torsion(), use_2prime_OH_potential_, use_new_potential_, and verbose_.
Referenced by core::scoring::rna::RNA_TorsionEnergy::eval_intrares_energy().
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Definition at line 305 of file RNA_TorsionPotential.cc.
References core::pose::Pose::conformation(), core::pose::Pose::residue_type(), core::id::TorsionID::rsd(), Should_score_torsion(), core::scoring::tr(), and verbose_.
Referenced by eval_atom_derivative().
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Definition at line 605 of file RNA_TorsionPotential.cc.
References alpha_fade_, core::scoring::rna::RNA_FittedTorsionInfo::delta_cutoff(), delta_fade_, fade_alpha_ap_, fade_alpha_sc_minus_, fade_alpha_sc_plus_, fade_delta_north_, and fade_delta_south_.
Referenced by RNA_TorsionPotential().
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Definition at line 552 of file RNA_TorsionPotential.cc.
References alpha_potential_, beta_potential_, chi_north_potential_guanosine_, chi_north_potential_others_, 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_, gamma_potential_, initialize_potential_from_file(), nu1_north_potential_, nu1_south_potential_, nu2_north_potential_, nu2_south_potential_, o2h_north_potential_, o2h_south_potential_, use_new_potential_, zeta_alpha_ap_potential_, zeta_alpha_sc_minus_potential_, and zeta_alpha_sc_plus_potential_.
Referenced by RNA_TorsionPotential().
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Definition at line 588 of file RNA_TorsionPotential.cc.
References protocols::swa::rna::file_exists(), and path_to_torsion_files_.
Referenced by init_potentials_from_rna_torsion_database_files().
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Definition at line 670 of file RNA_TorsionPotential.cc.
References core::chemical::ResidueType::atom_name(), and core::conformation::Residue::type().
Referenced by Should_score_torsion().
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Definition at line 682 of file RNA_TorsionPotential.cc.
References core::scoring::rna::ALPHA, core::id::BB, core::scoring::rna::BETA, core::chemical::CUTPOINT_LOWER, core::chemical::CUTPOINT_UPPER, core::scoring::rna::DELTA, core::scoring::rna::EPSILON, core::scoring::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(), and core::scoring::rna::ZETA.
Referenced by Should_score_torsion().
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Definition at line 656 of file RNA_TorsionPotential.cc.
References protocols::comparative_modeling::features::A.
Referenced by Should_score_torsion().
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Definition at line 725 of file RNA_TorsionPotential.cc.
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().
| Real core::scoring::rna::RNA_TorsionPotential::residue_pair_energy | ( | core::conformation::Residue const & | rsd1, |
| core::conformation::Residue const & | rsd2, | ||
| pose::Pose const & | pose | ||
| ) | const |
Definition at line 247 of file RNA_TorsionPotential.cc.
References core::scoring::rna::ALPHA, alpha_potential_, core::id::BB, core::scoring::rna::DELTA, core::scoring::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(), core::conformation::Residue::seqpos(), Should_score_torsion(), verbose_, core::scoring::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().
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Definition at line 757 of file RNA_TorsionPotential.cc.
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::scoring::rna::is_rna_chainbreak(), core::conformation::Residue::is_virtual(), Output_boolean(), print_torsion_info(), core::pose::Pose::residue(), core::id::AtomID::rsd(), core::conformation::Residue::seqpos(), skip_chainbreak_torsions_, and verbose_.
Referenced by eval_intrares_energy(), get_f1_f2(), and residue_pair_energy().
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Definition at line 119 of file RNA_TorsionPotential.hh.
Referenced by init_fade_functions().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_potentials_from_rna_torsion_database_files(), and residue_pair_energy().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 118 of file RNA_TorsionPotential.hh.
Referenced by init_fade_functions().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_potentials_from_rna_torsion_database_files(), and residue_pair_energy().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_potentials_from_rna_torsion_database_files(), and residue_pair_energy().
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Definition at line 130 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_fade_functions(), and residue_pair_energy().
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Definition at line 129 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_fade_functions(), and residue_pair_energy().
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Definition at line 129 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_fade_functions(), and residue_pair_energy().
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Definition at line 128 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), init_fade_functions(), and residue_pair_energy().
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Definition at line 128 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), init_fade_functions(), and residue_pair_energy().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), and init_potentials_from_rna_torsion_database_files().
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Definition at line 114 of file RNA_TorsionPotential.hh.
Referenced by initialize_potential_from_file(), and RNA_TorsionPotential().
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Definition at line 117 of file RNA_TorsionPotential.hh.
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Definition at line 132 of file RNA_TorsionPotential.hh.
Referenced by Should_score_torsion().
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Definition at line 135 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), and eval_intrares_energy().
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Definition at line 134 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), eval_intrares_energy(), init_potentials_from_rna_torsion_database_files(), and RNA_TorsionPotential().
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Definition at line 133 of file RNA_TorsionPotential.hh.
Referenced by eval_intrares_energy(), get_f1_f2(), residue_pair_energy(), and Should_score_torsion().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_potentials_from_rna_torsion_database_files(), and residue_pair_energy().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_potentials_from_rna_torsion_database_files(), and residue_pair_energy().
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Definition at line 121 of file RNA_TorsionPotential.hh.
Referenced by eval_atom_derivative(), init_potentials_from_rna_torsion_database_files(), and residue_pair_energy().
1.8.4