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Public Member Functions | Private Attributes | List of all members
core::scoring::elec::electrie::ElecAtom Class Reference

#include <ElecAtom.hh>

Public Member Functions

 ElecAtom ()
 
 ElecAtom (conformation::Residue const &res, Size atom_index)
 
 ~ElecAtom ()
 
conformation::Atom const & atom () const
 
void atom (conformation::Atom const &base)
 
Vector const & xyz () const
 
void xyz (Vector const &base)
 
utility::vector1< Vector > const & charges () const
 
void charges (utility::vector1< Vector > const &charges)
 
Real charge () const
 
void charge (Real charge)
 
Real frac () const
 
void frac (Real frac)
 
void print () const
 send a description of the atom to standard out More...
 
void print (std::ostream &os) const
 send a description of the atom to an output stream More...
 
bool operator< (ElecAtom const &other) const
 
bool isbb () const
 
void isbb (bool isbb)
 
bool is_hydrogen () const
 property required by RotamerTrie class More...
 
void is_hydrogen (bool setting)
 setter method for data required by RotamerTrie class More...
 
bool is_wat () const
 check if atom is a water atom in hydrate/SPaDES protocol More...
 
void is_wat (bool setting)
 check if atom is a water atom in hydrate/SPaDES protocol More...
 
bool operator== (ElecAtom const &other) const
 equality operator for shared-prefix detection More...
 

Private Attributes

conformation::Atom base_
 
utility::vector1< Vectoroffsite_
 
Real frac_
 
bool isbb_
 
bool is_hydrogen_
 
bool is_wat_
 
Real charge_
 

Constructor & Destructor Documentation

core::scoring::elec::electrie::ElecAtom::ElecAtom ( )
core::scoring::elec::electrie::ElecAtom::ElecAtom ( conformation::Residue const &  res,
Size  atom_index 
)
core::scoring::elec::electrie::ElecAtom::~ElecAtom ( )
default

Member Function Documentation

conformation::Atom const& core::scoring::elec::electrie::ElecAtom::atom ( ) const
inline

References base_.

void core::scoring::elec::electrie::ElecAtom::atom ( conformation::Atom const &  base)
inline

References base_.

Real core::scoring::elec::electrie::ElecAtom::charge ( ) const
inline
void core::scoring::elec::electrie::ElecAtom::charge ( Real  charge)
inline

References charge(), and charge_.

Referenced by charge().

utility::vector1< Vector > const& core::scoring::elec::electrie::ElecAtom::charges ( ) const
inline

References offsite_.

void core::scoring::elec::electrie::ElecAtom::charges ( utility::vector1< Vector > const &  charges)
inline

References charges(), and offsite_.

Referenced by charges().

Real core::scoring::elec::electrie::ElecAtom::frac ( ) const
inline

References frac_.

void core::scoring::elec::electrie::ElecAtom::frac ( Real  frac)
inline

References frac(), and frac_.

Referenced by frac().

bool core::scoring::elec::electrie::ElecAtom::is_hydrogen ( ) const
inline

property required by RotamerTrie class

References is_hydrogen_.

Referenced by operator<().

void core::scoring::elec::electrie::ElecAtom::is_hydrogen ( bool  setting)
inline

setter method for data required by RotamerTrie class

References is_hydrogen_.

bool core::scoring::elec::electrie::ElecAtom::is_wat ( ) const
inline

check if atom is a water atom in hydrate/SPaDES protocol

References is_wat_.

void core::scoring::elec::electrie::ElecAtom::is_wat ( bool  setting)
inline

check if atom is a water atom in hydrate/SPaDES protocol

References is_wat_.

bool core::scoring::elec::electrie::ElecAtom::isbb ( ) const
inline
void core::scoring::elec::electrie::ElecAtom::isbb ( bool  isbb)
inline

References isbb(), and isbb_.

bool core::scoring::elec::electrie::ElecAtom::operator< ( ElecAtom const &  other) const
inline
bool core::scoring::elec::electrie::ElecAtom::operator== ( ElecAtom const &  other) const
inline

equality operator for shared-prefix detection

References base_, charge_, frac_, is_hydrogen_, isbb_, offsite_, core::conformation::Atom::type(), and core::conformation::Atom::xyz().

void core::scoring::elec::electrie::ElecAtom::print ( ) const

send a description of the atom to standard out

Referenced by core::scoring::elec::electrie::operator<<().

void core::scoring::elec::electrie::ElecAtom::print ( std::ostream &  os) const

send a description of the atom to an output stream

References base_, and core::conformation::Atom::xyz().

Vector const& core::scoring::elec::electrie::ElecAtom::xyz ( ) const
inline
void core::scoring::elec::electrie::ElecAtom::xyz ( Vector const &  base)
inline

Member Data Documentation

conformation::Atom core::scoring::elec::electrie::ElecAtom::base_
private

Referenced by atom(), operator<(), operator==(), print(), and xyz().

Real core::scoring::elec::electrie::ElecAtom::charge_
private

Referenced by charge(), operator<(), and operator==().

Real core::scoring::elec::electrie::ElecAtom::frac_
private

Referenced by frac(), operator<(), and operator==().

bool core::scoring::elec::electrie::ElecAtom::is_hydrogen_
private

Referenced by is_hydrogen(), and operator==().

bool core::scoring::elec::electrie::ElecAtom::is_wat_
private

Referenced by is_wat().

bool core::scoring::elec::electrie::ElecAtom::isbb_
private

Referenced by isbb(), and operator==().

utility::vector1< Vector > core::scoring::elec::electrie::ElecAtom::offsite_
private

Referenced by charges(), operator<(), and operator==().


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