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| int | protocols::ligand_docking::grid_score (core::grid::CartGrid< int > const &grid, core::conformation::Residue const &rsd, int max_score=9999) |
| | Sum the grid values for all heavy atoms in the residue. More...
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| void | protocols::ligand_docking::grid_score_atr_rep (core::grid::CartGrid< int > const &grid, core::conformation::Residue const &rsd, int &atr_out, int &rep_out, int max_rep=9999) |
| | Sum the grid values for all heavy atoms in the residue. More...
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| void | protocols::ligand_docking::rb_grid_score_atr_rep (core::grid::CartGrid< int > const &grid, core::pose::Pose const &pose, core::Size begin, core::Size const end, int &atr_out, int &rep_out, int max_rep) |
| | Sum the grid values for all heavy atoms in the residue. More...
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| std::pair< int, int > | protocols::ligand_docking::get_rb_atr_and_rep_scores (core::grid::CartGrid< int > const &grid, core::pose::Pose const &pose, core::Size begin, core::Size end) |
| | a cleaner implementation of rb_grid_score_atr_rep More...
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| void | protocols::ligand_docking::grid_rotamer_trials (core::grid::CartGrid< int > const &grid, core::pose::Pose &pose, core::Size rsd_no, core::pack::task::PackerTask const &packertask, int const min_score=0) |
| | Try all rotamers for the specified residue and install the first one that minimizes the grid score. Only tested with ligand residues w/ a conformer library. More...
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| void | protocols::ligand_docking::rb_grid_rotamer_trials_atr_rep (core::grid::CartGrid< int > const &grid, core::pose::Pose &pose, core::Size begin, core::Size end, core::pack::task::PackerTask const &packertask) |
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| void | protocols::ligand_docking::grid_rotamer_trials_atr_rep (core::grid::CartGrid< int > const &grid, core::pose::Pose &pose, core::Size rsd_no, core::pack::task::PackerTask const &packertask) |
| | Try all rotamers for the specified residue and install the first one that minimizes the repulsive score, breaking ties by the attractive score. Only tested with ligand residues w/ a conformer library. More...
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| void | protocols::ligand_docking::rotamers_for_trials (core::pose::Pose &pose, core::Size rsd_no, utility::vector1< core::conformation::ResidueOP > &conformers_out, core::pack::task::PackerTask const &packertask) |
| | Internal helper function for rotamer trials; fills conformers_out. More...
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| utility::pointer::shared_ptr< core::grid::CartGrid< int > > | protocols::ligand_docking::make_atr_rep_grid (core::pose::Pose const &pose, core::Vector const ¢er) |
| | @detail this function assumes there is only one ligand so it only considers protein residues More...
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| utility::pointer::shared_ptr< core::grid::CartGrid< int > > | protocols::ligand_docking::make_atr_rep_grid_without_ligand (core::pose::Pose const &pose, core::Vector const ¢er, core::Size const &ligand_chain_id_to_exclude) |
| | @detail this function assumes excludes one ligand from the grid More...
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| utility::pointer::shared_ptr< core::grid::CartGrid< int > > | protocols::ligand_docking::make_atr_rep_grid_without_ligands (core::pose::Pose const &pose, core::Vector const ¢er, utility::vector1< core::Size > ligand_chain_ids_to_exclude) |
| | Make a grid around the specified point with attractive (negative) and repulsive (positive) values for all heavy atoms not in ligand_chain_id_to_exclude. More...
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| template<typename T > |
| void | protocols::ligand_docking::grid_to_kin (std::ostream &out, core::grid::CartGrid< T > const &grid, T min_val, T max_val, int stride) |
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