core::scoring::lkball::LKBallDatabase Class Reference

A singleton class which stores data for LKBall terms. This is a separate singleton class, rather than static data on the LKB_ResidueInfo class so that the ResidueType destruction observer has a stable object to call back to. More...

#include <LK_BallInfo.hh>

Inheritance diagram for core::scoring::lkball::LKBallDatabase:

Public Member Functions
	~LKBallDatabase ()
bool	has (chemical::ResidueType const &rsd_type) const
	Returns true if the passed rsd_type is in the database. More...
void	initialize_residue_type (chemical::ResidueType const &rsd_type)
	called the first time we encounter a given ResidueType More...
WaterBuilderForRestypeCOP	get_water_builder_for_restype (chemical::ResidueType const &rsd_type) const
void	reset_arrays_danger_expert_only ()
	danger More...

Private Types
typedef std::map < chemical::ResidueType const *, WaterBuilderForRestypeCOP >	WaterBuildersForRestypeMap

Private Member Functions
void	setup_atom_weights (chemical::ResidueType const &rsd_type, WaterBuildersList const &rsd_water_builders, utility::vector1< AtomWeights > &atom_wts)
void	restype_destruction_observer (core::chemical::RestypeDestructionEvent const &event)
	LKBallDatabase ()
	private constructor More...
	LKBallDatabase (LKBallDatabase const &)=delete
LKBallDatabase &	operator= (LKBallDatabase const &)=delete

Private Attributes
WaterBuildersForRestypeMap	water_builders_map_

Friends
class	utility::SingletonBase< LKBallDatabase >

Detailed Description

A singleton class which stores data for LKBall terms. This is a separate singleton class, rather than static data on the LKB_ResidueInfo class so that the ResidueType destruction observer has a stable object to call back to.

Member Typedef Documentation

typedef std::map< chemical::ResidueType const *, WaterBuilderForRestypeCOP > core::scoring::lkball::LKBallDatabase::WaterBuildersForRestypeMap

private

Constructor & Destructor Documentation

core::scoring::lkball::LKBallDatabase::~LKBallDatabase

(

)

References restype_destruction_observer(), and water_builders_map_.

core::scoring::lkball::LKBallDatabase::LKBallDatabase ( )

privatedefault

private constructor

core::scoring::lkball::LKBallDatabase::LKBallDatabase ( LKBallDatabase const &  )

privatedelete

Member Function Documentation

WaterBuilderForRestypeCOP core::scoring::lkball::LKBallDatabase::get_water_builder_for_restype

(

chemical::ResidueType const &

rsd_type

)

const

References water_builders_map_.

bool core::scoring::lkball::LKBallDatabase::has

(

chemical::ResidueType const &

rsd_type

)

const

Returns true if the passed rsd_type is in the database.

References water_builders_map_.

Referenced by core::scoring::lkball::LKB_ResidueInfo::initialize().

void core::scoring::lkball::LKBallDatabase::initialize_residue_type

(

chemical::ResidueType const &

rsd_type

)

called the first time we encounter a given ResidueType

References core::chemical::ResidueType::attach_destruction_obs(), core::chemical::ResidueTypeBase::name(), restype_destruction_observer(), setup_atom_weights(), core::scoring::lkball::setup_water_builders_for_residue_type(), core::scoring::lkball::TR(), and water_builders_map_.

Referenced by core::scoring::lkball::LKB_ResidueInfo::initialize().

LKBallDatabase& core::scoring::lkball::LKBallDatabase::operator= ( LKBallDatabase const &  )

privatedelete

void core::scoring::lkball::LKBallDatabase::reset_arrays_danger_expert_only

(

)

danger

References restype_destruction_observer(), and water_builders_map_.

void core::scoring::lkball::LKBallDatabase::restype_destruction_observer ( core::chemical::RestypeDestructionEvent const &  event )

private

References core::chemical::RestypeDestructionEvent::restype, and water_builders_map_.

Referenced by initialize_residue_type(), reset_arrays_danger_expert_only(), and ~LKBallDatabase().

void core::scoring::lkball::LKBallDatabase::setup_atom_weights ( chemical::ResidueType const &  rsd_type, WaterBuildersList const &  rsd_water_builders, utility::vector1< AtomWeights > &  atom_wts  )

private

References core::chemical::ResidueType::atom_name(), core::chemical::ResidueType::atom_type(), core::chemical::ResidueTypeBase::atom_type_set(), core::chemical::AtomType::extra_parameter(), core::chemical::element::F, core::chemical::AtomType::is_acceptor(), core::chemical::AtomType::is_donor(), core::chemical::AtomType::name(), core::chemical::ResidueTypeBase::name(), core::chemical::ResidueType::natoms(), core::chemical::ResidueType::nheavyatoms(), and core::scoring::lkball::TR().

Referenced by initialize_residue_type().

Friends And Related Function Documentation

friend class utility::SingletonBase< LKBallDatabase >

friend

Member Data Documentation

WaterBuildersForRestypeMap core::scoring::lkball::LKBallDatabase::water_builders_map_

private

Referenced by get_water_builder_for_restype(), has(), initialize_residue_type(), reset_arrays_danger_expert_only(), restype_destruction_observer(), and ~LKBallDatabase().

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

• src/core/scoring/lkball/LK_BallInfo.hh
• src/core/scoring/lkball/LK_BallInfo.cc