core::scoring::methods::LKB_ResidueInfo Class Reference

#include <LK_BallInfo.hh>

Public Types
typedef utility::vector1< Vector >	Vectors

Public Member Functions
virtual	~LKB_ResidueInfo ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
	LKB_ResidueInfo (pose::Pose const &pose, conformation::Residue const &rsd)
	LKB_ResidueInfo (LKB_ResidueInfo const &src)
	LKB_ResidueInfo ()
void	initialize (chemical::ResidueType const &rsd)
basic::datacache::CacheableDataOP	clone () const
void	build_waters (conformation::Residue const &rsd)
utility::vector1< Vectors > const &	waters () const
bool	has_waters () const
utility::vector1 < utility::vector1< Real > > const &	atom_weights () const
Public Member Functions inherited from basic::datacache::CacheableData
virtual	~CacheableData ()

Private Types
typedef std::map < chemical::ResidueTypeCOP, utility::vector1 < WaterBuilders > >	WaterBuilderMap
typedef std::map < chemical::ResidueTypeCOP, utility::vector1 < utility::vector1< Real > > >	AtomWeightsMap

Private Member Functions
void	initialize_residue_type (chemical::ResidueType const &rsd_type) const
	called the first time we encounter a given ResidueType More...
void	setup_atom_weights (chemical::ResidueType const &rsd_type, utility::vector1< WaterBuilders > const &rsd_water_builders, utility::vector1< utility::vector1< Real > > &atom_wts) const

Private Attributes
utility::vector1< Vectors >	waters_
utility::vector1 < utility::vector1< Real > >	atom_weights_
bool	has_waters_

Static Private Attributes
static WaterBuilderMap	water_builder_map_
	note that this number is re-defined in hbonds.cc !! More...
static AtomWeightsMap	atom_weights_map_

Member Typedef Documentation

typedef std::map< chemical::ResidueTypeCOP, utility::vector1< utility::vector1< Real > > > core::scoring::methods::LKB_ResidueInfo::AtomWeightsMap

private

typedef utility::vector1< Vector > core::scoring::methods::LKB_ResidueInfo::Vectors

typedef std::map< chemical::ResidueTypeCOP, utility::vector1< WaterBuilders > > core::scoring::methods::LKB_ResidueInfo::WaterBuilderMap

private

Constructor & Destructor Documentation

core::scoring::methods::LKB_ResidueInfo::~LKB_ResidueInfo ( )

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

core::scoring::methods::LKB_ResidueInfo::LKB_ResidueInfo	(	pose::Pose const &	pose,
		conformation::Residue const &	rsd
	)

References initialize(), and core::conformation::Residue::type().

core::scoring::methods::LKB_ResidueInfo::LKB_ResidueInfo

(

LKB_ResidueInfo const &

src

)

core::scoring::methods::LKB_ResidueInfo::LKB_ResidueInfo

(

)

Referenced by clone().

Member Function Documentation

utility::vector1< utility::vector1< Real > > const& core::scoring::methods::LKB_ResidueInfo::atom_weights ( ) const

inline

References atom_weights_.

Referenced by core::scoring::methods::LK_BallEnergy::residue_pair_energy(), and core::scoring::methods::LK_BallEnergy::sum_deriv_contributions_for_atom_pair().

void core::scoring::methods::LKB_ResidueInfo::build_waters

(

conformation::Residue const &

rsd

)

References j, core::conformation::Residue::nheavyatoms(), core::conformation::Residue::type(), and utility_exit_with_message.

Referenced by core::scoring::methods::LK_BallEnergy::setup_for_minimizing_for_residue(), core::scoring::methods::LK_BallEnergy::setup_for_scoring_for_residue(), and core::scoring::methods::LK_BallEnergy::update_residue_for_packing().

basic::datacache::CacheableDataOP core::scoring::methods::LKB_ResidueInfo::clone ( ) const

virtual

Implements basic::datacache::CacheableData.

References LKB_ResidueInfo().

bool core::scoring::methods::LKB_ResidueInfo::has_waters ( ) const

inline

References has_waters_.

Referenced by core::scoring::methods::LK_BallEnergy::evaluate_rotamer_background_energies().

void core::scoring::methods::LKB_ResidueInfo::initialize

(

chemical::ResidueType const &

rsd

)

resize the waters_ array set has_waters_ setup atom_weights_

References core::chemical::ResidueType::nheavyatoms().

Referenced by core::scoring::methods::LK_BallEnergy::setup_for_minimizing_for_residue().

void core::scoring::methods::LKB_ResidueInfo::initialize_residue_type ( chemical::ResidueType const &  rsd_type ) const

private

called the first time we encounter a given ResidueType

References chemical, core::chemical::ResidueType::name(), core::scoring::methods::setup_water_builders_for_residue_type(), sidechain_only, and core::scoring::methods::TR.

void core::scoring::methods::LKB_ResidueInfo::setup_atom_weights ( chemical::ResidueType const &  rsd_type, utility::vector1< WaterBuilders > const &  rsd_water_builders, utility::vector1< utility::vector1< Real > > &  atom_wts  ) const

private

References core::chemical::ResidueType::aa(), core::chemical::aa_from_oneletter_code(), core::chemical::aa_pro, core::io::serialization::at(), core::chemical::ResidueType::atom_is_backbone(), core::chemical::ResidueType::atom_name(), core::chemical::ResidueType::atom_type(), core::chemical::ResidueType::atom_type_set(), empty, core::chemical::AtomType::extra_parameter(), getline(), core::init::init(), core::chemical::ResidueType::is_lower_terminus(), core::chemical::ResidueType::is_upper_terminus(), l, utility::tools::make_vector1(), core::chemical::AtomType::name(), core::chemical::ResidueType::name(), core::chemical::ResidueType::name1(), core::chemical::ResidueType::natoms(), core::chemical::ResidueType::nheavyatoms(), core::chemical::num_aa_types, basic::database::open(), runtime_assert, core::io::serialization::size(), core::scoring::methods::TR, and utility_exit_with_message.

utility::vector1< Vectors > const& core::scoring::methods::LKB_ResidueInfo::waters ( ) const

inline

References waters_.

Referenced by core::scoring::methods::LK_BallEnergy::residue_pair_energy(), and core::scoring::methods::LK_BallEnergy::sum_deriv_contributions_for_atom_pair().

Member Data Documentation

utility::vector1< utility::vector1< Real > > core::scoring::methods::LKB_ResidueInfo::atom_weights_

private

Referenced by atom_weights().

LKB_ResidueInfo::AtomWeightsMap core::scoring::methods::LKB_ResidueInfo::atom_weights_map_

staticprivate

bool core::scoring::methods::LKB_ResidueInfo::has_waters_

private

Referenced by has_waters().

LKB_ResidueInfo::WaterBuilderMap core::scoring::methods::LKB_ResidueInfo::water_builder_map_

staticprivate

note that this number is re-defined in hbonds.cc !!

Not doing backbone waters on protein or DNA

utility::vector1< Vectors > core::scoring::methods::LKB_ResidueInfo::waters_

private

Referenced by waters().

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

• symlinks/rosetta/src/core/scoring/methods/LK_BallInfo.hh
• symlinks/rosetta/src/core/scoring/methods/LK_BallInfo.cc