Rosetta Core  2014.35
Public Types | Public Member Functions | Private Types | Private Member Functions | Private Attributes | Static Private Attributes | List of all members
core::scoring::methods::LKB_ResidueInfo Class Reference

#include <LK_BallInfo.hh>

Public Types

typedef utility::vector1< VectorVectors
 

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< Vectorswaters_
 
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

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 
)
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
void core::scoring::methods::LKB_ResidueInfo::build_waters ( conformation::Residue const &  rsd)
basic::datacache::CacheableDataOP core::scoring::methods::LKB_ResidueInfo::clone ( ) const
virtual
bool core::scoring::methods::LKB_ResidueInfo::has_waters ( ) const
inline
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
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
utility::vector1< Vectors > const& core::scoring::methods::LKB_ResidueInfo::waters ( ) const
inline

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().


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