the loop hash map stores LeapIndexes and a hashmap to access those LeapIndexes quickly by their 6D coordinates. More...

#include <LoopHashMap.hh>

Public Member Functions
	LoopHashMap (core::Size loop_size=10)
	Constructor - must give loop_size. More...

	LoopHashMap (LoopHashMap const &other)

LoopHashMap &	operator= (LoopHashMap const &other)

void	add_leap (const LeapIndex &leap_index, numeric::geometry::hashing::Real6 &transform)
	Add a leap/loop to the HashMap. More...

void	add_leap (const LeapIndex &leap_index, boost::uint64_t key)
	Add a leap/loop to the HashMap with a key, skipping hashing. More...

void	add_legacyleap (const LegacyLeapIndex &legacyleap_index)
	Add an legacy leap/loop to the HashMap. More...

LeapIndex const &	get_peptide (core::Size index) const
	Obtain an index to a given peptide saved. More...

core::Size	n_loops () const

void	radial_lookup_withkey (boost::uint64_t key, core::Size radius, std::vector< core::Size > &result) const
	Return a vector of loops with equal keys given a key. More...

void	lookup_withkey (boost::uint64_t key, std::vector< core::Size > &result) const
	Return a vector of loops with equal keys given a key. More...

void	lookup (numeric::geometry::hashing::Real6 transform, std::vector< core::Size > &result) const
	Append to a bucket of vectors in the appropriate bin, lookup by transform. More...

void	radial_lookup (core::Size radius, numeric::geometry::hashing::Real6 transform, std::vector< core::Size > &result) const
	Append to a bucket of vectors in the appropriate bin, radial lookup by transform. More...

core::Size	radial_count (core::Size radius, numeric::geometry::hashing::Real6 center) const
	count hits in the appropriate bin, radial lookup by transform More...

void	lookup (core::Size index, std::vector< core::Size > &result) const
	Append to a bucket of vectors in the appropriate bin, lookup by bin index Using core::Size instead of boost::uinst64_t. More...

void	bbdb_range (std::pair< BackboneIndexMap::const_iterator, BackboneIndexMap::const_iterator > &range) const
	Returns begin() and end() of backbone_index_map_. More...

boost::uint64_t	return_key (core::Size bb_index) const
	Returns a hashmap key given a member of a bucket Don't think boost implements this, have to manually look it up. More...

core::Size	get_loop_size () const
	Query the loopsize of this LoopHashMap. More...

void	read_legacydb (std::string filename)
	Reads legacy binary dbs. More...

void	write_db (std::string filename) const
	Basic IO functionality - allows reading and writing text states to/from disk. More...

void	read_db (std::string filename, std::pair< core::Size, core::Size > loopdb_range, std::map< core::Size, bool > &homolog_index)
	Basic IO functionality - allows reading and writing text states to/from disk. More...

void	read_db (std::string filename)

void	mem_foot_print () const
	Return the memory usage of this class. More...

void	sort ()
	Sorts the loopdb_ by leap_index.index. More...

Private Member Functions
void	setup (core::Size loop_size)
	Setup this class give a loop_size. More...

void	hash_index (numeric::geometry::hashing::Real6 transform, core::Size data)
	Add a given piece of data to the hash. More...

Private Attributes
numeric::geometry::hashing::SixDCoordinateBinnerOP	hash_
	A class that will take a 6D rigid body transform and turn it into a serial hashbin number for hashing. THis is the actual hash so to speak. More...

BackboneIndexMap	backbone_index_map_
	The actual Boost-based hashmap. More...

std::vector< LeapIndex >	loopdb_
	List of LeapIndexes. More...

core::Size	loop_size_
	The length of the the loops in number of residues. More...

Detailed Description

the loop hash map stores LeapIndexes and a hashmap to access those LeapIndexes quickly by their 6D coordinates.

Constructor & Destructor Documentation

protocols::loophash::LoopHashMap::LoopHashMap ( core::Size loop_size = 10 )

Constructor - must give loop_size.

protocols::loophash::LoopHashMap::LoopHashMap ( LoopHashMap const & other )

default

Member Function Documentation

void protocols::loophash::LoopHashMap::add_leap	(	const LeapIndex &	leap_index,
		numeric::geometry::hashing::Real6 &	transform
	)

Add a leap/loop to the HashMap.

Referenced by protocols::loophash::LoopHashLibrary::extract_data_from_pose(), protocols::loophash::LoopHashLibrary::merge(), and protocols::loophash::LoopHashLibrary::test_loop_sample().

void protocols::loophash::LoopHashMap::add_leap	(	const LeapIndex &	leap_index,
		boost::uint64_t	key
	)

Add a leap/loop to the HashMap with a key, skipping hashing.

void protocols::loophash::LoopHashMap::add_legacyleap ( const LegacyLeapIndex & legacyleap_index )

Add an legacy leap/loop to the HashMap.

References protocols::loophash::LegacyLeapIndex::ba, protocols::loophash::LeapIndex::index, protocols::loophash::LeapIndex::offset, protocols::loophash::LegacyLeapIndex::rotx, protocols::loophash::LegacyLeapIndex::roty, protocols::loophash::LegacyLeapIndex::rotz, protocols::loophash::LegacyLeapIndex::vecx, protocols::loophash::LegacyLeapIndex::vecy, and protocols::loophash::LegacyLeapIndex::vecz.

void protocols::loophash::LoopHashMap::bbdb_range ( std::pair< BackboneIndexMap::const_iterator, BackboneIndexMap::const_iterator > & range ) const

Returns begin() and end() of backbone_index_map_.

Referenced by protocols::loophash::LoopHashLibrary::merge().

core::Size protocols::loophash::LoopHashMap::get_loop_size ( ) const

inline

Query the loopsize of this LoopHashMap.

References loop_size_.

Referenced by protocols::loophash::LoopHashLibrary::apply_random(), protocols::loophash::LoopHashSampler::build_structures(), protocols::loophash::LoopHashLibrary::get_all(), and protocols::loophash::LoopHashLibrary::test_loop_sample().

LeapIndex const& protocols::loophash::LoopHashMap::get_peptide ( core::Size index ) const

inline

Obtain an index to a given peptide saved.

References loopdb_.

Referenced by protocols::loophash::LoopHashLibrary::apply_random(), protocols::loophash::LoopHashSampler::build_structures(), protocols::loophash::LoopHashLibrary::get_all(), protocols::loophash::LoopHashLibrary::merge(), and protocols::loophash::LoopHashLibrary::test_loop_sample().

void protocols::loophash::LoopHashMap::hash_index	(	numeric::geometry::hashing::Real6	transform,
		core::Size	data
	)

private

Add a given piece of data to the hash.

void protocols::loophash::LoopHashMap::lookup	(	numeric::geometry::hashing::Real6	transform,
		std::vector< core::Size > &	result
	)		const

Append to a bucket of vectors in the appropriate bin, lookup by transform.

References protocols::sic_dock::range(), and protocols::moves::TR().

Referenced by protocols::loophash::LoopHashLibrary::apply_random(), and protocols::loophash::LoopHashLibrary::get_all().

void protocols::loophash::LoopHashMap::lookup	(	core::Size	index,
		std::vector< core::Size > &	result
	)		const

Append to a bucket of vectors in the appropriate bin, lookup by bin index Using core::Size instead of boost::uinst64_t.

References core::sequence::end.

void protocols::loophash::LoopHashMap::lookup_withkey	(	boost::uint64_t	key,
		std::vector< core::Size > &	result
	)		const

Return a vector of loops with equal keys given a key.

References core::scoring::pair, and protocols::sic_dock::range().

Referenced by protocols::loophash::LoopHashLibrary::test_loop_sample().

void protocols::loophash::LoopHashMap::mem_foot_print ( ) const

Return the memory usage of this class.

References protocols::moves::TR().

core::Size protocols::loophash::LoopHashMap::n_loops ( ) const

inline

References loopdb_.

LoopHashMap & protocols::loophash::LoopHashMap::operator= ( LoopHashMap const & other )

References backbone_index_map_, hash_, loop_size_, and loopdb_.

Size protocols::loophash::LoopHashMap::radial_count	(	core::Size	radius,
		numeric::geometry::hashing::Real6	center
	)		const

count hits in the appropriate bin, radial lookup by transform

Referenced by protocols::abinitio::FragmentSampler::check_loops().

void protocols::loophash::LoopHashMap::radial_lookup	(	core::Size	radius,
		numeric::geometry::hashing::Real6	transform,
		std::vector< core::Size > &	result
	)		const

Append to a bucket of vectors in the appropriate bin, radial lookup by transform.

References protocols::sic_dock::range().

Referenced by protocols::loophash::LoopHashSampler::build_structures().

void protocols::loophash::LoopHashMap::radial_lookup_withkey	(	boost::uint64_t	key,
		core::Size	radius,
		std::vector< core::Size > &	result
	)		const

Return a vector of loops with equal keys given a key.

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

Referenced by protocols::loophash::LoopHashLibrary::merge().

void protocols::loophash::LoopHashMap::read_db	(	std::string	filename,
		std::pair< core::Size, core::Size >	loopdb_range,
		std::map< core::Size, bool > &	homolog_index
	)