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| static basic::Tracer | protocols::ligand_docking::TR ("protocols.ligand_docking.ligand_scores") |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_interface_deltas (char chain, core::pose::Pose const &after, const core::scoring::ScoreFunctionOP scorefxn, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function, bool score_in_mem) |
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| void | protocols::ligand_docking::output_interface_deltas (std::map< std::string, core::Real > &score_map, char chain, const core::scoring::ScoreFunctionOP scorefxn, core::scoring::EnergyMap const &together_energies, core::scoring::EnergyMap const &separated_energies, utility::vector1< core::conformation::ResidueCOP > const &residues, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function) |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_ligand_travel (char chain, core::pose::Pose const &test_pose, core::pose::Pose const &ref_pose, std::string const &prefix="", bool use_ensemble_best=false) |
| | Another interesting metric – how far does the ligand centroid move? Large values indicate we're outside of the intended binding site. More...
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| core::Real | protocols::ligand_docking::get_ligand_travel_ensemble_best (core::pose::Pose const &test_pose, core::pose::Pose const &ref_pose, core::Size test_residue_id, utility::vector1< core::Size > const &ref_residue_ids) |
| | Another interesting metric – how far does the ligand centroid move? Returns the smallest distance from any of the residues in the reference structure. More...
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_ligand_grid_scores (protocols::qsar::scoring_grid::GridSet const &grid_set_prototype, char chain, core::pose::Pose const &test_pose, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function) |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_ligand_grid_scores (protocols::qsar::scoring_grid::GridSet const &grid_set_prototype, core::Size jump_id, core::pose::Pose const &test_pose, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function) |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_ligand_grid_scores (protocols::qsar::scoring_grid::GridSet const &grid_set_prototype, utility::vector1< core::Size > const &test_resi, std::string const &chain, core::pose::Pose const &test_pose, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function) |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_radius_of_gyration (char chain, core::pose::Pose const &test_pose, std::string const &prefix) |
| | Calculate radius of gyration for downstream non-H atoms. More...
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_ligand_RMSDs (char chain, core::pose::Pose const &test_pose, core::pose::Pose const &ref_pose, std::string const &prefix, bool use_ensemble_best) |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_automorphic_RMSDs (core::pose::Pose const &test_pose, core::pose::Pose const &ref_pose, core::Size test_residue_id, utility::vector1< core::Size > const &ref_residue_ids, std::string const &prefix) |
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| std::map< std::string, core::Real > | protocols::ligand_docking::get_multi_residue_ligand_RMSDs (core::pose::Pose const &test_pose, core::pose::Pose const &ref_pose, utility::vector1< core::Size > const &test_residue_ids, utility::vector1< core::Size > const &ref_residue_ids, char chain, std::string const &prefix) |
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