core::scoring::hbonds::graph::AtomInfo Class Reference

#include <AtomInfo.hh>

Public Member Functions
	AtomInfo (unsigned short int atomid, numeric::xyzVector< float > const &atom_position, bool is_hydrogen_setting, bool is_donor_setting, bool is_acceptor_setting, bool is_hydroxyl_setting, bool is_backbone_setting)
virtual	~AtomInfo ()
void	local_atom_id (unsigned short int local_atom_id)
void	is_hydrogen (bool setting)
void	is_donor (bool setting)
void	is_acceptor (bool setting)
void	is_hydroxyl (bool setting)
void	is_backbone (bool setting)
void	xyz (numeric::xyzVector< float > const &setting)
unsigned short int	local_atom_id () const
bool	is_hydrogen () const
bool	is_donor () const
bool	is_acceptor () const
bool	is_hydroxyl () const
bool	is_backbone () const
numeric::xyzVector< float > const &	xyz () const
bool	operator< (AtomInfo const &ot) const

Private Types
enum	Settings {   IS_HYDROGEN = 0 , IS_DONOR , IS_ACCEPTOR , IS_HYDROXYL ,   IS_BACKBONE , count }

Private Attributes
unsigned short int	local_atom_id_
numeric::xyzVector< float >	xyz_
utility::DenseBoolMap< Settings::count, Settings::IS_HYDROGEN >	properties_

Member Enumeration Documentation

Settings

enum core::scoring::hbonds::graph::AtomInfo::Settings

private

Enumerator
IS_HYDROGEN
IS_DONOR
IS_ACCEPTOR
IS_HYDROXYL
IS_BACKBONE
count

Constructor & Destructor Documentation

AtomInfo()

core::scoring::hbonds::graph::AtomInfo::AtomInfo ( unsigned short int  atomid, numeric::xyzVector< float > const &  atom_position, bool  is_hydrogen_setting, bool  is_donor_setting, bool  is_acceptor_setting, bool  is_hydroxyl_setting, bool  is_backbone_setting  )

inline

References is_acceptor(), is_backbone(), is_donor(), is_hydrogen(), and is_hydroxyl().

~AtomInfo()

virtual core::scoring::hbonds::graph::AtomInfo::~AtomInfo ( )

inlinevirtual

Member Function Documentation

is_acceptor() [1/2]

bool core::scoring::hbonds::graph::AtomInfo::is_acceptor ( ) const

inline

References IS_ACCEPTOR, and properties_.

Referenced by AtomInfo().

is_acceptor() [2/2]

void core::scoring::hbonds::graph::AtomInfo::is_acceptor ( bool  setting )

inline

References IS_ACCEPTOR, and properties_.

is_backbone() [1/2]

bool core::scoring::hbonds::graph::AtomInfo::is_backbone ( ) const

inline

References IS_BACKBONE, and properties_.

Referenced by AtomInfo().

is_backbone() [2/2]

void core::scoring::hbonds::graph::AtomInfo::is_backbone ( bool  setting )

inline

References IS_BACKBONE, and properties_.

Referenced by core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::three_body_approximate_buried_unsat_calculation().

is_donor() [1/2]

bool core::scoring::hbonds::graph::AtomInfo::is_donor ( ) const

inline

References IS_DONOR, and properties_.

Referenced by AtomInfo().

is_donor() [2/2]

void core::scoring::hbonds::graph::AtomInfo::is_donor ( bool  setting )

inline

References IS_DONOR, and properties_.

is_hydrogen() [1/2]

bool core::scoring::hbonds::graph::AtomInfo::is_hydrogen ( ) const

inline

References IS_HYDROGEN, and properties_.

Referenced by AtomInfo().

is_hydrogen() [2/2]

void core::scoring::hbonds::graph::AtomInfo::is_hydrogen ( bool  setting )

inline

References IS_HYDROGEN, and properties_.

Referenced by core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::three_body_approximate_buried_unsat_calculation().

is_hydroxyl() [1/2]

bool core::scoring::hbonds::graph::AtomInfo::is_hydroxyl ( ) const

inline

References IS_HYDROXYL, and properties_.

Referenced by AtomInfo().

is_hydroxyl() [2/2]

void core::scoring::hbonds::graph::AtomInfo::is_hydroxyl ( bool  setting )

inline

References IS_HYDROXYL, and properties_.

Referenced by core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::three_body_approximate_buried_unsat_calculation().

local_atom_id() [1/2]

unsigned short int core::scoring::hbonds::graph::AtomInfo::local_atom_id ( ) const

inline

References local_atom_id_.

Referenced by local_atom_id().

local_atom_id() [2/2]

void core::scoring::hbonds::graph::AtomInfo::local_atom_id ( unsigned short int  local_atom_id )

inline

References local_atom_id(), and local_atom_id_.

Referenced by core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::three_body_approximate_buried_unsat_calculation().

operator<()

bool core::scoring::hbonds::graph::AtomInfo::operator< ( AtomInfo const &  ot ) const

inline

References local_atom_id_.

xyz() [1/2]

numeric::xyzVector< float > const& core::scoring::hbonds::graph::AtomInfo::xyz ( ) const

inline

References xyz_.

xyz() [2/2]

void core::scoring::hbonds::graph::AtomInfo::xyz ( numeric::xyzVector< float > const &  setting )

inline

References xyz_.

Member Data Documentation

local_atom_id_

unsigned short int core::scoring::hbonds::graph::AtomInfo::local_atom_id_

private

Referenced by local_atom_id(), and operator<().

properties_

utility::DenseBoolMap< Settings::count, Settings::IS_HYDROGEN > core::scoring::hbonds::graph::AtomInfo::properties_

private

Referenced by is_acceptor(), is_backbone(), is_donor(), is_hydrogen(), and is_hydroxyl().

xyz_

numeric::xyzVector< float > core::scoring::hbonds::graph::AtomInfo::xyz_

private

Referenced by xyz().

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

• src/core/scoring/hbonds/graph/AtomInfo.hh