#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

◆ ElecAtom() [1/2]

core::scoring::elec::electrie::ElecAtom::ElecAtom ( )

◆ ElecAtom() [2/2]

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

◆ ~ElecAtom()

core::scoring::elec::electrie::ElecAtom::~ElecAtom ( )

default

Member Function Documentation

◆ atom() [1/2]

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

inline

References base_.

◆ atom() [2/2]

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

inline

References base_.

◆ charge() [1/2]

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().

◆ charge() [2/2]

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

inline

References charge(), and charge_.

Referenced by charge().

◆ charges() [1/2]

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

inline

References offsite_.

◆ charges() [2/2]

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

inline

References charges(), and offsite_.

Referenced by charges().

◆ frac() [1/2]

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

inline

References frac_.

◆ frac() [2/2]

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

inline

References frac(), and frac_.

Referenced by frac().

◆ is_hydrogen() [1/2]

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

inline

property required by RotamerTrie class

References is_hydrogen_.

Referenced by operator<().

◆ is_hydrogen() [2/2]

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

inline

setter method for data required by RotamerTrie class

References is_hydrogen_.

◆ is_wat() [1/2]

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

inline

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

References is_wat_.

◆ is_wat() [2/2]

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_.

◆ isbb() [1/2]

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<().

◆ isbb() [2/2]

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

inline

References isbb(), and isbb_.

◆ operator<()

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().

◆ operator==()

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().

◆ print() [1/2]

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

send a description of the atom to standard out

References print().

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

◆ print() [2/2]

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().

◆ xyz() [1/2]

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().

◆ xyz() [2/2]

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

inline

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

Member Data Documentation

◆ base_

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

private

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

◆ charge_

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

private

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

◆ frac_

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

private

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

◆ is_hydrogen_

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

private

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

◆ is_wat_

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

private

Referenced by is_wat().

◆ isbb_

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

private

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

◆ offsite_

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:

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

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ ElecAtom() [1/2]

◆ ElecAtom() [2/2]

◆ ~ElecAtom()

Member Function Documentation

◆ atom() [1/2]

◆ atom() [2/2]

◆ charge() [1/2]

◆ charge() [2/2]

◆ charges() [1/2]

◆ charges() [2/2]

◆ frac() [1/2]

◆ frac() [2/2]

◆ is_hydrogen() [1/2]

◆ is_hydrogen() [2/2]

◆ is_wat() [1/2]

◆ is_wat() [2/2]

◆ isbb() [1/2]

◆ isbb() [2/2]

◆ operator<()

◆ operator==()

◆ print() [1/2]

◆ print() [2/2]

◆ xyz() [1/2]

◆ xyz() [2/2]

Member Data Documentation

◆ base_

◆ charge_

◆ frac_

◆ is_hydrogen_

◆ is_wat_

◆ isbb_

◆ offsite_