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

#include <GridManager.hh>

Inheritance diagram for protocols::qsar::scoring_grid::GridManager:

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, GridSetCOP >	grid_set_cache_
utility::vector1< core::Vector >	centers_

Friends
class	utility::SingletonBase< GridManager >

Constructor & Destructor Documentation

GridManager() [1/2]

protocols::qsar::scoring_grid::GridManager::GridManager ( )

privatedefault

GridManager() [2/2]

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

privatedelete

Member Function Documentation

compute_hash()

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

Compute the hash string for on-disk/in-memory storage.

References core::conformation::membrane::center, core::pose::get_sha1_hash_excluding_chains(), core::pose::get_sha1_hash_from_chains(), and protocols::qsar::scoring_grid::GridSet::hash_fingerprint().

Referenced by fuzzy_find_grid_set(), and get_grids().

find_grid_set()

GridSetCOP protocols::qsar::scoring_grid::GridManager::find_grid_set ( std::string const &  chain_hash ) const

protected

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

Referenced by fuzzy_find_grid_set(), and get_grids().

fuzzy_find_grid_set()

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 core::conformation::membrane::center, centers_, compute_hash(), and find_grid_set().

Referenced by get_grids().

get_grids() [1/3]

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 core::conformation::membrane::center, get_grids(), and core::id::to_string().

get_grids() [2/3]

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.

References core::conformation::membrane::center.

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

get_grids() [3/3]

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 core::conformation::membrane::center, protocols::qsar::scoring_grid::GridSet::clone(), compute_hash(), find_grid_set(), fuzzy_find_grid_set(), insert_into_cache(), and protocols::qsar::scoring_grid::TR().

insert_into_cache()

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 core::conformation::membrane::center, centers_, grid_set_cache_, and protocols::qsar::scoring_grid::TR().

Referenced by get_grids().

operator=()

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

privatedelete

Friends And Related Function Documentation

utility::SingletonBase< GridManager >

friend class utility::SingletonBase< GridManager >

friend

Member Data Documentation

centers_

utility::vector1< core::Vector > protocols::qsar::scoring_grid::GridManager::centers_

private

Referenced by fuzzy_find_grid_set(), and insert_into_cache().

grid_set_cache_

std::map< std::string, GridSetCOP > protocols::qsar::scoring_grid::GridManager::grid_set_cache_

private

Referenced by find_grid_set(), and insert_into_cache().

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

• src/protocols/qsar/scoring_grid/GridManager.hh
• src/protocols/qsar/scoring_grid/GridManager.cc