grid_functions.hh File Reference

#include <iostream>
#include <core/conformation/Residue.fwd.hh>
#include <core/grid/CartGrid.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::ligand_docking

Functions
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...
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...
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...
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...
void	protocols::ligand_docking::grid_rotamer_trials (core::grid::CartGrid< int > const &grid, core::pose::Pose &pose, core::Size rsd_no, 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...
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)
void	protocols::ligand_docking::grid_rotamer_trials_atr_rep (core::grid::CartGrid< int > const &grid, core::pose::Pose &pose, core::Size rsd_no)
	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...
void	protocols::ligand_docking::rotamers_for_trials (core::pose::Pose &pose, core::Size rsd_no, utility::vector1< core::conformation::ResidueOP > &conformers_out)
	Internal helper function for rotamer trials; fills conformers_out. More...
utility::pointer::shared_ptr < core::grid::CartGrid< int > >	protocols::ligand_docking::make_atr_rep_grid (core::pose::Pose const &pose, core::Vector const &center)
	Set the value for all grid boxes whose centers fall inside the sphere. More...
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 &center, core::Size const &ligand_chain_id_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...
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 &center, 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...
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)

Detailed Description

Author

Ian W. Davis