Rosetta 3.4
core::scoring::methods::LK_BallEnergy Member List
This is the complete list of members for core::scoring::methods::LK_BallEnergy, including all inherited members.
accumulate_single_atom_contributions(Size const atom1, Size const atom1_type_index, Vectors const &atom1_waters, conformation::Residue const &rsd1, Size const atom2_type_index, Vector const &atom2_xyz, Real const lk_desolvation_of_atom1_by_atom2, EnergyMap &emap) const core::scoring::methods::LK_BallEnergy
atomic_interaction_cutoff() const core::scoring::methods::LK_BallEnergy [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]
calculate_lk_ball_atom_energies(Size const atom1, conformation::Residue const &rsd1, Vectors const &atom1_waters, Size const atom2, conformation::Residue const &rsd2, Real &lk_desolvation_of_atom1_by_atom2, Real &lk_ball_desolvation_of_atom1_by_atom2) const core::scoring::methods::LK_BallEnergy
calculate_lk_desolvation_of_single_atom_by_residue(Size const atom1, conformation::Residue const &rsd1, conformation::Residue const &rsd2)core::scoring::methods::LK_BallEnergy
calculate_lk_desolvation_of_single_atom_by_residue_no_count_pair(Size const atom1, conformation::Residue const &rsd1, conformation::Residue const &rsd2)core::scoring::methods::LK_BallEnergy
clone() const core::scoring::methods::LK_BallEnergy [virtual]
ContextIndependentTwoBodyEnergy(EnergyMethodCreatorOP)core::scoring::methods::ContextIndependentTwoBodyEnergy
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(EnergyMap const &) const core::scoring::methods::LK_BallEnergy [inline, 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_d_lk_fraction_dr_over_r(Real const d2_delta) const core::scoring::methods::LK_BallEnergy
eval_desolvation_derivs_no_count_pair(Real const d2, Size const atom1, conformation::Residue const &rsd1, Size const atom2, conformation::Residue const &rsd2, Real &atom1_lk_desolvation_by_atom2_deriv, Real &atom2_lk_desolvation_by_atom1_deriv)core::scoring::methods::LK_BallEnergy
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(conformation::Residue const &, pose::Pose const &, ScoreFunction const &, EnergyMap &) const core::scoring::methods::LK_BallEnergy [inline, 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_lk_ball_fraction_deriv(Vector const &atom2_xyz, Size const atom2_type_index, Vectors const &atom1_waters, bool const evaluate_deriv, Vector &f1, Vector &f2) const core::scoring::methods::LK_BallEnergy
eval_lk_fraction(Real const d2_delta) const core::scoring::methods::LK_BallEnergy
eval_residue_pair_derivatives(conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &, ResSingleMinimizationData const &, ResPairMinimizationData const &min_data, pose::Pose const &pose, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const core::scoring::methods::LK_BallEnergy [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::LK_BallEnergy [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::LK_BallEnergy [virtual]
finalize_after_derivatives(pose::Pose &, ScoreFunction const &) const core::scoring::methods::EnergyMethod [virtual]
finalize_total_energy(pose::Pose &pose, ScoreFunction const &sfxn, EnergyMap &total_energy) const core::scoring::methods::EnergyMethod [virtual]
get_lk_fractional_contribution(Vector const &atom2_xyz, Size const atom2_type_index, Vectors const &atom1_waters, Size &closest_water, Real &closest_water_dis2) const core::scoring::methods::LK_BallEnergy
get_lk_fractional_contribution(Vector const &atom2_xyz, Size const atom2_type_index, Vectors const &atom1_waters) const core::scoring::methods::LK_BallEnergy
get_lk_fractional_contribution_for_single_water(Vector const &atom2_xyz, Size const atom2_type, Vector const &atom1_water) const core::scoring::methods::LK_BallEnergy
indicate_required_context_graphs(utility::vector1< bool > &context_graphs_required) const core::scoring::methods::LK_BallEnergy [virtual]
LK_BallEnergy(EnergyMethodOptions const &options)core::scoring::methods::LK_BallEnergy
LK_BallEnergy(LK_BallEnergy const &src)core::scoring::methods::LK_BallEnergy
method_type() const core::scoring::methods::ContextIndependentTwoBodyEnergy [virtual]
minimize_in_whole_structure_context(pose::Pose const &) const core::scoring::methods::EnergyMethod [virtual]
parent typedefcore::scoring::methods::LK_BallEnergy
prepare_rotamers_for_packing(pose::Pose const &pose, conformation::RotamerSetBase &rotamer_set) const core::scoring::methods::LK_BallEnergy [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(conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &, EnergyMap &emap) const core::scoring::methods::LK_BallEnergy [virtual]
residue_pair_energy(conformation::Residue const &rsd1, LKB_ResidueInfo const &rsd1_info, conformation::Residue const &rsd2, LKB_ResidueInfo const &rsd2_info, EnergyMap &emap) const core::scoring::methods::LK_BallEnergy
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]
ResidueType typedefcore::scoring::methods::LK_BallEnergy
score_types() const core::scoring::methods::EnergyMethod [inline]
set_score_types(EnergyMethodCreatorOP creator)core::scoring::methods::EnergyMethod [protected]
setup_d2_bounds()core::scoring::methods::LK_BallEnergy
setup_for_derivatives(pose::Pose &pose, ScoreFunction const &scfxn) const core::scoring::methods::LK_BallEnergy [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 &pose, utility::vector1< bool > const &, utility::vector1< bool > const &) const core::scoring::methods::LK_BallEnergy [virtual]
setup_for_scoring(pose::Pose &pose, ScoreFunction const &) const core::scoring::methods::LK_BallEnergy [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]
Sizes typedefcore::scoring::methods::LK_BallEnergy
sum_contributions_for_atom_pair(Size const atom1, conformation::Residue const &rsd1, LKB_ResidueInfo const &rsd1_info, Size const atom2, conformation::Residue const &rsd2, LKB_ResidueInfo const &rsd2_info, pose::Pose const &pose, scoring::EnergyMap const &weights, Real const cp_weight, Vector &F1, Vector &F2) const core::scoring::methods::LK_BallEnergy
sum_contributions_for_atom_pair_one_way(Size const atom1, conformation::Residue const &rsd1, Vectors const &atom1_waters, Size const atom2, conformation::Residue const &rsd2, scoring::EnergyMap const &weights, Real const weight_factor, Real const d2, Vector &F1, Vector &F2) const core::scoring::methods::LK_BallEnergy
TwoBodyEnergy(EnergyMethodCreatorOP)core::scoring::methods::TwoBodyEnergy
update_residue_for_packing(pose::Pose &, Size resid) const core::scoring::methods::LK_BallEnergy [virtual]
use_extended_intrares_energy_interface() const core::scoring::methods::TwoBodyEnergy [virtual]
use_extended_residue_pair_energy_interface() const core::scoring::methods::TwoBodyEnergy [virtual]
Vectors typedefcore::scoring::methods::LK_BallEnergy
~ContextIndependentTwoBodyEnergy()core::scoring::methods::ContextIndependentTwoBodyEnergy [virtual]
~EnergyMethod()core::scoring::methods::EnergyMethod [virtual]
~ShortRangeTwoBodyEnergy()core::scoring::methods::ShortRangeTwoBodyEnergy [virtual]
~TwoBodyEnergy()core::scoring::methods::TwoBodyEnergy [virtual]
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