| bbox_padding_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| calculate_grid(core::pose::Pose const &pose, utility::vector1< core::Size > const &lig_resnos, utility::vector1< core::Size > const &movingSCs) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| cartbonded_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coeffs_faatr_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coeffs_faelec_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coeffs_farep_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coeffs_fasol_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coeffs_lkball_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coeffs_lkbridge_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| coulomb_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| debug_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| debug_deriv(core::pose::Pose &pose, LigandConformer const &lig, core::optimization::MinimizerMap &min_map) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| derivatives(core::pose::Pose &pose, LigandConformer const &lig, core::optimization::MinimizerMap &min_map) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| dims_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| do_convolution_and_compute_coeffs(ObjexxFCL::FArray3D< float > const &rawdata, ObjexxFCL::FArray3D< float > &smoothed_coeffs, core::Real smoothing, bool inverted=false) | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| dof_derivative(core::pose::Pose &pose, core::optimization::MinimizerMap &min_map, core::id::DOF_ID const &dof_id, core::id::TorsionID const &torsion_id) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| elec_scale_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| etable_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| exact_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| fast_eval_etable_split_fasol(core::scoring::etable::Etable const &etable, core::conformation::Atom const &atom1, core::conformation::Atom const &atom2, core::Real &lj_atrE, core::Real &lj_repE, core::Real &fa_solE1, core::Real &fa_solE2) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inlineprivate |
| fast_get_lk_fractional_contribution(numeric::xyzVector< core::Real > const &at2, core::Size const atom1_n_attached_waters, core::scoring::lkball::WaterCoords const &atom1_waters, core::Real ramp_width_A2, core::Real d2_low, core::Real multiwater_fade) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inlineprivate |
| fast_get_lkbr_fractional_contribution(core::Size const atom1_n_attached_waters, core::Size const atom2_n_attached_waters, core::scoring::lkball::WaterCoords const &atom1_waters, core::scoring::lkball::WaterCoords const &atom2_waters, core::Real overlap_gap_A2, core::Real overlap_width_A2, core::Real multiwater_fade) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inlineprivate |
| force_exact_min_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| get_1b_energy(core::conformation::Residue const &res_i, core::scoring::lkball::LKB_ResidueInfoOP lkbrinfo, bool include_bb, bool soft=false) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| get_2b_energy(core::pose::Pose &pose, core::conformation::Residue const &res_i, core::scoring::lkball::LKB_ResidueInfoOP lkbrinfo_i, bool incl_bb_i, core::conformation::Residue const &res_j, core::scoring::lkball::LKB_ResidueInfoOP lkbrinfo_j, bool incl_bb_j, bool soft=false) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| get_debug() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_elec_scale() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_exact() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_grid_all_atomtypes() | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| get_grid_atomtypes(utility::vector1< core::conformation::Residue > const &rsds, utility::vector1< bool > const &sconly) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| get_ligand_com() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_maxiterminimize() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_maxRad() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_packer_cycles() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_padding() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_sfxn() const | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_smoothing() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| get_w_rep() | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| GridScorer(core::scoring::ScoreFunctionOP sfxn) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| has_atom_type(int atype) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| has_cst_energies_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| hash_grid_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| hash_subgrid_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| hb_database_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| hbacceptors_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| hbdonors_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| is_point_in_grid(numeric::xyzVector< core::Real > x) const | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| is_residue_in_grid(core::conformation::Residue const &res, core::Real angle_buffer, core::Real padding_buffer) const | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| is_residue_in_grid(core::conformation::Residue const &res, core::Real padding_buffer, numeric::xyzVector< core::Real > const &eigval, numeric::xyzMatrix< core::Real > const &eigvec) const | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| lig_com_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| ligids_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| LK_fade_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| LKBe_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| maxdis_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| maxiter_minimize_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| maxRad_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| min_time_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| minimizer_loop(LigandConformer &lig, core::optimization::MinimizerOptions const &minopt) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| move_to_boundary(numeric::xyzVector< core::Real > &idxX) const | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| move_to_boundary(numeric::xyzVector< core::Real > &idxX, numeric::xyzVector< core::Real > &dpen) | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| optimize(LigandConformer &lig, utility::vector1< core::Real > ramp_schedule, utility::vector1< PlaceableRotamers > &placeable_rotdb, RotamerPairEnergies &rot_energies) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| origin_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| out_of_bound_e_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| pack_time_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| packer_cycles_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| packer_loop(LigandConformer &lig, utility::vector1< PlaceableRotamers > &placeable_rotdb, RotamerPairEnergies &rotamer_energies) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| point_clash_energy(numeric::xyzVector< core::Real > X, std::string atype_in="", bool soft=false) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| point_energy(numeric::xyzVector< core::Real > X, std::string atype_in="", core::Real weightelec_in=0.0) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| prepare_grid(core::pose::Pose const &pose, utility::vector1< core::Size > const &lig_resnos) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| raw_faatr_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| raw_faelec_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| raw_farep_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| raw_fasol_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| raw_lkball_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| raw_lkbridge_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| ref_pose_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| report_and_reset_timers(std::chrono::duration< core::Real > &pack_time, std::chrono::duration< core::Real > &min_time) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| score(LigandConformer const &lig, bool soft=false) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| score(core::pose::Pose &pose, LigandConformer const &lig, bool soft=false) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| set_bbox_padding(core::Real bbox_padding_in) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_debug(bool debugin) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_elec_scale(core::Real setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| set_exact(bool exactin) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_force_exact_min(bool setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_grid_dim_with_maxRad(core::Real inval) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| set_hash_gridding(core::Real hash_gridding_in) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_hash_subgridding(core::Size hash_subgridding_in) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_maxiter_minimize(core::Size setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_out_of_bound_e(core::Real setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_packer_cycles(core::Size setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_smoothing(core::Real setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
| set_voxel_spacing(core::Real voxel_spacing_in) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| set_w_rep(core::Real setting) | protocols::ligand_docking::ga_ligand_dock::GridScorer | inline |
| sfxn_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_1b_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_1b_clash_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_1b_soft_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_cart_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_clash_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_cst_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| sfxn_soft_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| smoothing_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| uniq_atoms_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| voxel_spacing_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| w_fa_elec_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| w_hbond_bb_sc_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| w_hbond_sc_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| w_rep_ | protocols::ligand_docking::ga_ligand_dock::GridScorer | private |
| ~GridScorer() | protocols::ligand_docking::ga_ligand_dock::GridScorer | |
1.8.7