core::scoring::vdwaals::VDWAtom Class Reference

#include <VDWTrie.hh>

Public Member Functions
	VDWAtom ()
	VDWAtom (core::conformation::Residue const &res, Size index)
	~VDWAtom ()
Vector const &	xyz () const
void	xyz (Vector const &setting)
int	atom_type () const
void	atom_type (int setting)
bool	is_hydrogen () const
	method required for the trie More...
void	is_hydrogen (bool setting)
	setter More...
bool	is_wat () const
	hydrate/SPaDES protocol More...
void	is_wat (bool setting)
	hydrate/SPaDES protocol More...
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< (VDWAtom const &other) const
	comparison operator for sorting More...
bool	operator== (VDWAtom const &other) const
	equality operator for shared-prefix detection More...

Private Attributes
Vector	xyz_
int	is_hydrogen_
int	atom_type_
bool	is_wat_

Friends
std::ostream &	operator<< (std::ostream &os, VDWAtom const &at)

Constructor & Destructor Documentation

VDWAtom() [1/2]

core::scoring::vdwaals::VDWAtom::VDWAtom

(

)

VDWAtom() [2/2]

core::scoring::vdwaals::VDWAtom::VDWAtom	(	core::conformation::Residue const &	res,
		Size	index
	)

~VDWAtom()

core::scoring::vdwaals::VDWAtom::~VDWAtom ( )

inline

Member Function Documentation

atom_type() [1/2]

int core::scoring::vdwaals::VDWAtom::atom_type ( ) const

inline

References atom_type_.

Referenced by core::scoring::vdwaals::VDW_Energy::atom_pair_energy().

atom_type() [2/2]

void core::scoring::vdwaals::VDWAtom::atom_type

(

int

setting

)

References atom_type_.

is_hydrogen() [1/2]

bool core::scoring::vdwaals::VDWAtom::is_hydrogen ( ) const

inline

method required for the trie

References is_hydrogen_.

is_hydrogen() [2/2]

void core::scoring::vdwaals::VDWAtom::is_hydrogen

(

bool

setting

)

setter

References is_hydrogen_.

is_wat() [1/2]

bool core::scoring::vdwaals::VDWAtom::is_wat ( ) const

inline

hydrate/SPaDES protocol

References is_wat_.

is_wat() [2/2]

void core::scoring::vdwaals::VDWAtom::is_wat ( bool  setting )

inline

hydrate/SPaDES protocol

References is_wat_.

operator<()

bool core::scoring::vdwaals::VDWAtom::operator< ( VDWAtom const &  other ) const

inline

comparison operator for sorting

References atom_type_, is_hydrogen_, and xyz_.

operator==()

bool core::scoring::vdwaals::VDWAtom::operator== ( VDWAtom const &  other ) const

inline

equality operator for shared-prefix detection

References atom_type_, is_hydrogen_, and xyz_.

print() [1/2]

void core::scoring::vdwaals::VDWAtom::print

(

)

const

send a description of the atom to standard out

print() [2/2]

void core::scoring::vdwaals::VDWAtom::print

(

std::ostream &

os

)

const

send a description of the atom to an output stream

References atom_type_, and xyz().

xyz() [1/2]

Vector const& core::scoring::vdwaals::VDWAtom::xyz ( ) const

inline

References xyz_.

Referenced by core::scoring::vdwaals::VDW_Energy::atom_pair_energy(), and print().

xyz() [2/2]

void core::scoring::vdwaals::VDWAtom::xyz

(

Vector const &

setting

)

References xyz_.

Friends And Related Function Documentation

operator<<

std::ostream& operator<< ( std::ostream &  os, VDWAtom const &  at  )

friend

Member Data Documentation

atom_type_

int core::scoring::vdwaals::VDWAtom::atom_type_

private

Referenced by atom_type(), operator<(), operator==(), and print().

is_hydrogen_

int core::scoring::vdwaals::VDWAtom::is_hydrogen_

private

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

is_wat_

bool core::scoring::vdwaals::VDWAtom::is_wat_

private

Referenced by is_wat().

xyz_

Vector core::scoring::vdwaals::VDWAtom::xyz_

private

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

---

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

• src/core/scoring/vdwaals/VDWTrie.hh
• src/core/scoring/vdwaals/VDWTrie.cc