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protocols::qsar::scoring_grid::GridManager Class Reference

#include <GridManager.hh>

Inheritance diagram for protocols::qsar::scoring_grid::GridManager:
Inheritance graph
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Public Member Functions

GridSetCOP get_grids (GridSet const &prototype, core::pose::Pose const &pose, core::Vector const &center, std::string const &chain, bool exclude=true, core::Real fuzz_factor=0.0)
 Get a set of grids for the given pose, centered on the given center, including/excluding the given chains. More...
 
GridSetCOP get_grids (GridSet const &prototype, core::pose::Pose const &pose, core::Vector const &center, char chain, bool exclude=true, core::Real fuzz_factor=0.0)
 Get a set of grids for the given pose, centered on the given center, including/excluding the given chains. More...
 
GridSetCOP get_grids (GridSet const &prototype, core::pose::Pose const &pose, core::Vector const &center, utility::vector1< std::string > const &chains, bool exclude=true, core::Real fuzz_factor=0.0)
 Get a set of grids for the given pose, centered on the given center, including/excluding the given chains, using the given prototype as the prototype. fuzz_factor is the distance by which to consider the center "close enough" not to regenerate. More...
 

Protected Member Functions

std::string compute_hash (GridSet const &prototype, core::pose::Pose const &pose, core::Vector const &center, utility::vector1< std::string > const &chains, bool exclude=true) const
 Compute the hash string for on-disk/in-memory storage. More...
 
GridSetCOP find_grid_set (std::string const &chain_hash) const
 
GridSetCOP fuzzy_find_grid_set (GridSet const &prototype, core::pose::Pose const &pose, core::Vector const &center, utility::vector1< std::string > const &chains, bool exclude, core::Real fuzz_factor) const
 
void insert_into_cache (std::string const &hash_val, core::Vector const &center, GridSetOP const &grid_set)
 Insert the given GridSet into the grid_set_cache under the given index value. More...
 

Private Member Functions

 GridManager ()
 
 GridManager (GridManager const &)=delete
 
GridManager const & operator= (GridManager const &)=delete
 

Private Attributes

std::map< std::string, GridSetCOPgrid_set_cache_
 
utility::vector1< core::Vectorcenters_
 

Friends

class utility::SingletonBase< GridManager >
 

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::GridManager::GridManager ( )
privatedefault
protocols::qsar::scoring_grid::GridManager::GridManager ( GridManager const &  )
privatedelete

Member Function Documentation

std::string protocols::qsar::scoring_grid::GridManager::compute_hash ( GridSet const &  prototype,
core::pose::Pose const &  pose,
core::Vector const &  center,
utility::vector1< std::string > const &  chains,
bool  exclude = true 
) const
protected
GridSetCOP protocols::qsar::scoring_grid::GridManager::find_grid_set ( std::string const &  chain_hash) const
protected
GridSetCOP protocols::qsar::scoring_grid::GridManager::fuzzy_find_grid_set ( GridSet const &  prototype,
core::pose::Pose const &  pose,
core::Vector const &  center,
utility::vector1< std::string > const &  chains,
bool  exclude,
core::Real  fuzz_factor 
) const
protected

References centers_, compute_hash(), and find_grid_set().

Referenced by get_grids().

GridSetCOP protocols::qsar::scoring_grid::GridManager::get_grids ( GridSet const &  prototype,
core::pose::Pose const &  pose,
core::Vector const &  center,
std::string const &  chain,
bool  exclude = true,
core::Real  fuzz_factor = 0.0 
)

Get a set of grids for the given pose, centered on the given center, including/excluding the given chains.

Referenced by protocols::ligand_docking::Translate::apply(), get_grids(), protocols::ligand_docking::TransformEnsemble::make_multi_pose_grids(), and protocols::ligand_docking::Transform::make_multi_pose_grids().

GridSetCOP protocols::qsar::scoring_grid::GridManager::get_grids ( GridSet const &  prototype,
core::pose::Pose const &  pose,
core::Vector const &  center,
char  chain,
bool  exclude = true,
core::Real  fuzz_factor = 0.0 
)

Get a set of grids for the given pose, centered on the given center, including/excluding the given chains.

References get_grids(), and core::id::to_string().

GridSetCOP protocols::qsar::scoring_grid::GridManager::get_grids ( GridSet const &  prototype,
core::pose::Pose const &  pose,
core::Vector const &  center,
utility::vector1< std::string > const &  chains,
bool  exclude = true,
core::Real  fuzz_factor = 0.0 
)

Get a set of grids for the given pose, centered on the given center, including/excluding the given chains, using the given prototype as the prototype. fuzz_factor is the distance by which to consider the center "close enough" not to regenerate.

References protocols::qsar::scoring_grid::GridSet::clone(), compute_hash(), find_grid_set(), fuzzy_find_grid_set(), insert_into_cache(), and protocols::qsar::scoring_grid::TR().

void protocols::qsar::scoring_grid::GridManager::insert_into_cache ( std::string const &  hash_val,
core::Vector const &  center,
GridSetOP const &  grid_set 
)
protected

Insert the given GridSet into the grid_set_cache under the given index value.

References centers_, grid_set_cache_, and protocols::qsar::scoring_grid::TR().

Referenced by get_grids().

GridManager const& protocols::qsar::scoring_grid::GridManager::operator= ( GridManager const &  )
privatedelete

Friends And Related Function Documentation

friend class utility::SingletonBase< GridManager >
friend

Member Data Documentation

utility::vector1< core::Vector > protocols::qsar::scoring_grid::GridManager::centers_
private
std::map< std::string, GridSetCOP > protocols::qsar::scoring_grid::GridManager::grid_set_cache_
private

Referenced by find_grid_set(), and insert_into_cache().


The documentation for this class was generated from the following files: