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< Vector >	offsite_
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

References charge_.

Referenced by core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_heavyatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_hydrogenatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_heavyatom_energy(), and core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_hydrogenatom_energy().

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

References isbb_.

Referenced by core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_heavyatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_hydrogenatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_heavyatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_hydrogenatom_energy(), isbb(), and operator<().

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

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

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

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

Referenced by core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_heavyatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_hydrogenatom_energy(), core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_heavyatom_energy(), and core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_hydrogenatom_energy().

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

inline

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

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==().

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

• src/core/scoring/elec/electrie/ElecAtom.hh
• src/core/scoring/elec/electrie/ElecAtom.cc