Rosetta 3.4
core::scoring::orbitals::OrbitalsScore Member List
This is the complete list of members for core::scoring::orbitals::OrbitalsScore, including all inherited members.
__pad0__core::scoring::orbitals::OrbitalsScore
assign_haro_derivs_one_way(core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const core::scoring::orbitals::OrbitalsScore
assign_hpol_derivs_one_way(core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const core::scoring::orbitals::OrbitalsScore
assign_orb_H_derivs(core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Size &atom_index, numeric::xyzVector< core::Real > const &atom_xyz, core::Size const &H_index, numeric::xyzVector< core::Real > const &H_xyz, OrbitalsLookup::h_type htype, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const core::scoring::orbitals::OrbitalsScore
atomic_interaction_cutoff() const core::scoring::orbitals::OrbitalsScore [virtual]
backbone_backbone_energy(conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const core::scoring::methods::TwoBodyEnergy [virtual]
backbone_sidechain_energy(conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const core::scoring::methods::TwoBodyEnergy [virtual]
bump_energy_backbone(conformation::Residue const &, conformation::Residue const &, pose::Pose const &, ScoreFunction const &, EnergyMap &) const core::scoring::methods::TwoBodyEnergy [virtual]
bump_energy_full(conformation::Residue const &, conformation::Residue const &, pose::Pose const &, ScoreFunction const &, EnergyMap &) const core::scoring::methods::TwoBodyEnergy [virtual]
cation_pi_rules(core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Size const &Aindex, core::Size const &Dindex) const core::scoring::orbitals::OrbitalsScore
clone() const core::scoring::orbitals::OrbitalsScore [virtual]
ContextDependentTwoBodyEnergy(EnergyMethodCreatorOP creator)core::scoring::methods::ContextDependentTwoBodyEnergy
defines_high_order_terms(pose::Pose const &) const core::scoring::methods::EnergyMethod [virtual]
defines_intrares_dof_derivatives(pose::Pose const &p) const core::scoring::methods::TwoBodyEnergy [virtual]
defines_intrares_energy(const core::scoring::EnergyMap &) const core::scoring::orbitals::OrbitalsScore [virtual]
defines_intrares_energy_for_residue(conformation::Residue const &res) const core::scoring::methods::TwoBodyEnergy [virtual]
defines_score_for_residue_pair(conformation::Residue const &res1, conformation::Residue const &res2, bool res_moving_wrt_eachother) const core::scoring::methods::TwoBodyEnergy [virtual]
divides_backbone_and_sidechain_energetics() const core::scoring::methods::ShortRangeTwoBodyEnergy [virtual]
EnergyMethod(EnergyMethodCreatorOP creator)core::scoring::methods::EnergyMethod
EnergyMethod(EnergyMethod const &src)core::scoring::methods::EnergyMethod
eval_atom_derivative(id::AtomID const &id, pose::Pose const &pose, kinematics::DomainMap const &domain_map, ScoreFunction const &sfxn, EnergyMap const &emap, Vector &F1, Vector &F2) const core::scoring::methods::EnergyMethod [virtual]
eval_intrares_derivatives(conformation::Residue const &rsd, ResSingleMinimizationData const &min_data, pose::Pose const &pose, EnergyMap const &weights, utility::vector1< DerivVectorPair > &atom_derivs) const core::scoring::methods::TwoBodyEnergy [virtual]
eval_intrares_energy(core::conformation::Residue const &, core::pose::Pose const &, core::scoring::ScoreFunction const &, core::scoring::EnergyMap &) const core::scoring::orbitals::OrbitalsScore [virtual]
eval_intrares_energy_ext(conformation::Residue const &rsd, ResSingleMinimizationData const &data_cache, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const core::scoring::methods::TwoBodyEnergy [virtual]
eval_intraresidue_dof_derivative(conformation::Residue const &rsd, ResSingleMinimizationData const &min_data, id::DOF_ID const &dof_id, id::TorsionID const &torsion_id, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights) const core::scoring::methods::TwoBodyEnergy [virtual]
eval_residue_pair_derivatives(conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &, ResSingleMinimizationData const &, ResPairMinimizationData const &, pose::Pose const &, EnergyMap const &, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const core::scoring::orbitals::OrbitalsScore [virtual]
evaluate_rotamer_background_energies(conformation::RotamerSetBase const &set, conformation::Residue const &residue, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights, utility::vector1< core::PackerEnergy > &energy_vector) const core::scoring::methods::ShortRangeTwoBodyEnergy [virtual]
evaluate_rotamer_background_energy_maps(conformation::RotamerSetBase const &set, conformation::Residue const &residue, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights, utility::vector1< EnergyMap > &emaps) const core::scoring::methods::ShortRangeTwoBodyEnergy [virtual]
evaluate_rotamer_intrares_energies(conformation::RotamerSetBase const &set, pose::Pose const &pose, ScoreFunction const &sfxn, utility::vector1< core::PackerEnergy > &energies) const core::scoring::methods::TwoBodyEnergy [virtual]
evaluate_rotamer_intrares_energy_maps(conformation::RotamerSetBase const &set, pose::Pose const &pose, ScoreFunction const &sfxn, utility::vector1< EnergyMap > &emaps) const core::scoring::methods::TwoBodyEnergy [virtual]
evaluate_rotamer_pair_energies(conformation::RotamerSetBase const &set1, conformation::RotamerSetBase const &set2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights, ObjexxFCL::FArray2D< core::PackerEnergy > &energy_table) const core::scoring::methods::ShortRangeTwoBodyEnergy [virtual]
finalize_after_derivatives(pose::Pose &pose, ScoreFunction const &) const core::scoring::orbitals::OrbitalsScore [virtual]
finalize_total_energy(pose::Pose &pose, ScoreFunction const &sfxn, EnergyMap &total_energy) const core::scoring::methods::EnergyMethod [virtual]
get_E_haro_one_way(core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Real &HARO_sc_H_sc_orb_E) const core::scoring::orbitals::OrbitalsScore
get_E_hpol_one_way(core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Real &HPOL_sc_H_sc_orb_E, core::Real &HPOL_bb_H_sc_orb_energy) const core::scoring::orbitals::OrbitalsScore
get_orb_H_distance_and_energy(core::conformation::Residue const &res1, core::Size const &Aindex, numeric::xyzVector< core::Real > const &Axyz, numeric::xyzVector< core::Real > const &Hxyz, numeric::xyzVector< core::Real > const &Dxyz, core::Real &sc_energy, core::Real &bb_h_energy, OrbitalsLookup::h_type htype, bool bb_h_flag) const core::scoring::orbitals::OrbitalsScore
indicate_required_context_graphs(utility::vector1< bool > &) const core::scoring::orbitals::OrbitalsScore [virtual]
method_type() const core::scoring::methods::ContextDependentTwoBodyEnergy [virtual]
minimize_in_whole_structure_context(pose::Pose const &) const core::scoring::orbitals::OrbitalsScore [inline, virtual]
OrbitalsScore(methods::EnergyMethodOptions const &)core::scoring::orbitals::OrbitalsScore
parent typedefcore::scoring::methods::ContextDependentTwoBodyEnergy
prepare_rotamers_for_packing(pose::Pose const &pose, conformation::RotamerSetBase &set) const core::scoring::orbitals::OrbitalsScore [virtual]
requires_a_setup_for_derivatives_for_residue_opportunity(pose::Pose const &pose) const core::scoring::methods::TwoBodyEnergy [virtual]
requires_a_setup_for_derivatives_for_residue_pair_opportunity(pose::Pose const &pose) const core::scoring::methods::TwoBodyEnergy [virtual]
requires_a_setup_for_scoring_for_residue_opportunity(pose::Pose const &pose) const core::scoring::methods::TwoBodyEnergy [virtual]
requires_a_setup_for_scoring_for_residue_pair_opportunity(pose::Pose const &pose) const core::scoring::methods::TwoBodyEnergy [virtual]
residue_pair_energy(core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::pose::Pose const &, core::scoring::ScoreFunction const &, EnergyMap &emap) const core::scoring::orbitals::OrbitalsScore [virtual]
residue_pair_energy_ext(conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResPairMinimizationData const &min_data, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const core::scoring::methods::TwoBodyEnergy [virtual]
score_types() const core::scoring::methods::EnergyMethod [inline]
set_score_types(EnergyMethodCreatorOP creator)core::scoring::methods::EnergyMethod [protected]
setup_for_derivatives(pose::Pose &pose, ScoreFunction const &) const core::scoring::orbitals::OrbitalsScore [virtual]
setup_for_derivatives_for_residue(conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, ResSingleMinimizationData &min_data) const core::scoring::methods::TwoBodyEnergy [virtual]
setup_for_derivatives_for_residue_pair(conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &minsingle_data1, ResSingleMinimizationData const &minsingle_data2, pose::Pose const &pose, ScoreFunction const &sfxn, ResPairMinimizationData &data_cache) const core::scoring::methods::TwoBodyEnergy [virtual]
setup_for_minimizing(pose::Pose &, ScoreFunction const &, kinematics::MinimizerMapBase const &) const core::scoring::methods::EnergyMethod [virtual]
setup_for_minimizing_for_residue(conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &minmap, ResSingleMinimizationData &res_data_cache) const core::scoring::methods::TwoBodyEnergy [virtual]
setup_for_minimizing_for_residue_pair(conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &minmap, ResSingleMinimizationData const &res1_data_cache, ResSingleMinimizationData const &res2_data_cache, ResPairMinimizationData &data_cache) const core::scoring::methods::TwoBodyEnergy [virtual]
setup_for_packing(pose::Pose &, utility::vector1< bool > const &, utility::vector1< bool > const &) const core::scoring::methods::EnergyMethod [virtual]
setup_for_scoring(pose::Pose &pose, ScoreFunction const &) const core::scoring::orbitals::OrbitalsScore [virtual]
setup_for_scoring_for_residue(conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, ResSingleMinimizationData &min_data) const core::scoring::methods::TwoBodyEnergy [virtual]
setup_for_scoring_for_residue_pair(conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &minsingle_data1, ResSingleMinimizationData const &minsingle_data2, pose::Pose const &pose, ScoreFunction const &sfxn, ResPairMinimizationData &data_cache) const core::scoring::methods::TwoBodyEnergy [virtual]
ShortRangeTwoBodyEnergy(EnergyMethodCreatorOP)core::scoring::methods::ShortRangeTwoBodyEnergy
sidechain_sidechain_energy(conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const core::scoring::methods::TwoBodyEnergy [virtual]
TwoBodyEnergy(EnergyMethodCreatorOP)core::scoring::methods::TwoBodyEnergy
update_residue_for_packing(pose::Pose &, Size resid) const core::scoring::orbitals::OrbitalsScore [virtual]
core::scoring::methods::ContextDependentTwoBodyEnergy::update_residue_for_packing(pose::Pose &, Size resid) const core::scoring::methods::EnergyMethod [virtual]
use_extended_intrares_energy_interface() const core::scoring::methods::TwoBodyEnergy [virtual]
use_extended_residue_pair_energy_interface() const core::scoring::methods::TwoBodyEnergy [virtual]
~ContextDependentTwoBodyEnergy()core::scoring::methods::ContextDependentTwoBodyEnergy [virtual]
~EnergyMethod()core::scoring::methods::EnergyMethod [virtual]
~ShortRangeTwoBodyEnergy()core::scoring::methods::ShortRangeTwoBodyEnergy [virtual]
~TwoBodyEnergy()core::scoring::methods::TwoBodyEnergy [virtual]
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines