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core::scoring::lkball::LKB_ResidueInfo Class Reference

LKB_ResidueInfo holds the coordinates of the waters attached to a Residue More...

#include <LK_BallInfo.hh>

Inheritance diagram for core::scoring::lkball::LKB_ResidueInfo:
Inheritance graph
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Public Member Functions

 ~LKB_ResidueInfo () override
 
 LKB_ResidueInfo (conformation::Residue const &rsd, bool compute_derivs=false)
 
 LKB_ResidueInfo (LKB_ResidueInfo const &src)
 
 LKB_ResidueInfo ()
 
void initialize (chemical::ResidueType const &rsd)
 
basic::datacache::CacheableDataOP clone () const override
 
void build_waters (conformation::Residue const &rsd, bool compute_derivs=false)
 
WaterBuilders const & get_water_builder (conformation::Residue const &rsd, Size heavyatom) const
 
utility::vector1< Size > const & n_attached_waters () const
 
Size n_attached_waters (Size atom_index) const
 
utility::vector1< Size > const & water_offset_for_atom () const
 
Size water_offset_for_atom (Size atom_index) const
 
WaterCoords const & waters () const
 
utility::vector1
< WaterDerivMatrix > const & 
atom1_derivs () const
 
utility::vector1
< WaterDerivMatrix > const & 
atom2_derivs () const
 
utility::vector1
< WaterDerivMatrix > const & 
atom3_derivs () const
 
bool has_waters () const
 
utility::vector1< AtomWeights >
const & 
atom_weights () const
 
bool matches_residue_type (chemical::ResidueType const &rsd_type) const
 
chemical::ResidueType const & residue_type () const
 

Private Attributes

chemical::ResidueTypeCOP rsd_type_
 
WaterBuilderForRestypeCOP water_builders_
 
WaterCoords waters_
 
bool dwater_datom_ready_ = false
 
utility::vector1
< WaterDerivMatrix
dwater_datom1_
 
utility::vector1
< WaterDerivMatrix
dwater_datom2_
 
utility::vector1
< WaterDerivMatrix
dwater_datom3_
 
bool has_waters_ = false
 

Detailed Description

LKB_ResidueInfo holds the coordinates of the waters attached to a Residue

Constructor & Destructor Documentation

core::scoring::lkball::LKB_ResidueInfo::~LKB_ResidueInfo ( )
overridedefault

Auto-generated virtual destructor

core::scoring::lkball::LKB_ResidueInfo::LKB_ResidueInfo ( conformation::Residue const &  rsd,
bool  compute_derivs = false 
)
core::scoring::lkball::LKB_ResidueInfo::LKB_ResidueInfo ( LKB_ResidueInfo const &  src)
default
core::scoring::lkball::LKB_ResidueInfo::LKB_ResidueInfo ( )
default

Member Function Documentation

utility::vector1< WaterDerivMatrix > const& core::scoring::lkball::LKB_ResidueInfo::atom1_derivs ( ) const
inline
utility::vector1< WaterDerivMatrix > const& core::scoring::lkball::LKB_ResidueInfo::atom2_derivs ( ) const
inline
utility::vector1< WaterDerivMatrix > const& core::scoring::lkball::LKB_ResidueInfo::atom3_derivs ( ) const
inline
utility::vector1< AtomWeights > const& core::scoring::lkball::LKB_ResidueInfo::atom_weights ( ) const
inline
void core::scoring::lkball::LKB_ResidueInfo::build_waters ( conformation::Residue const &  rsd,
bool  compute_derivs = false 
)
basic::datacache::CacheableDataOP core::scoring::lkball::LKB_ResidueInfo::clone ( ) const
override
WaterBuilders const & core::scoring::lkball::LKB_ResidueInfo::get_water_builder ( conformation::Residue const &  rsd,
Size  heavyatom 
) const
bool core::scoring::lkball::LKB_ResidueInfo::has_waters ( ) const
inline

References has_waters_.

void core::scoring::lkball::LKB_ResidueInfo::initialize ( chemical::ResidueType const &  rsd)

resize the waters_ array set has_waters_ setup atom_weights_ fpd setup dwater_datom*_

References core::chemical::ResidueType::get_self_ptr(), core::scoring::lkball::LKBallDatabase::has(), and core::scoring::lkball::LKBallDatabase::initialize_residue_type().

bool core::scoring::lkball::LKB_ResidueInfo::matches_residue_type ( chemical::ResidueType const &  rsd_type) const

References rsd_type_.

utility::vector1< Size > const& core::scoring::lkball::LKB_ResidueInfo::n_attached_waters ( ) const
inline
Size core::scoring::lkball::LKB_ResidueInfo::n_attached_waters ( Size  atom_index) const
inline

References water_builders_.

chemical::ResidueType const & core::scoring::lkball::LKB_ResidueInfo::residue_type ( ) const

References rsd_type_.

utility::vector1< Size > const& core::scoring::lkball::LKB_ResidueInfo::water_offset_for_atom ( ) const
inline
Size core::scoring::lkball::LKB_ResidueInfo::water_offset_for_atom ( Size  atom_index) const
inline

References water_builders_.

WaterCoords const& core::scoring::lkball::LKB_ResidueInfo::waters ( ) const
inline

Member Data Documentation

utility::vector1< WaterDerivMatrix > core::scoring::lkball::LKB_ResidueInfo::dwater_datom1_
private

Referenced by atom1_derivs().

utility::vector1< WaterDerivMatrix > core::scoring::lkball::LKB_ResidueInfo::dwater_datom2_
private

Referenced by atom2_derivs().

utility::vector1< WaterDerivMatrix > core::scoring::lkball::LKB_ResidueInfo::dwater_datom3_
private

Referenced by atom3_derivs().

bool core::scoring::lkball::LKB_ResidueInfo::dwater_datom_ready_ = false
private
bool core::scoring::lkball::LKB_ResidueInfo::has_waters_ = false
private

Referenced by has_waters().

chemical::ResidueTypeCOP core::scoring::lkball::LKB_ResidueInfo::rsd_type_
private
WaterBuilderForRestypeCOP core::scoring::lkball::LKB_ResidueInfo::water_builders_
private
WaterCoords core::scoring::lkball::LKB_ResidueInfo::waters_
private

Referenced by waters().


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