core::scoring::mm::mmtrie::MMEnergyTableAtom Class Reference

#include <MMEnergyTableAtom.hh>

Inheritance diagram for core::scoring::mm::mmtrie::MMEnergyTableAtom:

Public Types
typedef conformation::Atom	parent

Public Member Functions
	MMEnergyTableAtom ()
	MMEnergyTableAtom (conformation::Residue const &res, Size mm_atom_index)
	~MMEnergyTableAtom () override
	non-virtual destructor to keep MMEnergyTableAtom small and lightweight as a virtual destructor would add a vtable to the class But I fear leaks... do I know how xyzVector dealloates its data? More...
Size	mm_atom_type () const
	deprecated! More...
void	mm_atom_type (Size setting)
	deprecated! More...
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
	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< (MMEnergyTableAtom const &other) const
	compairison operator for sorting More...
bool	operator== (MMEnergyTableAtom const &other) const
	equality operator for shared-prefix detection More...
Public Member Functions inherited from core::conformation::Atom
	Atom ()
	Default constructor. More...
	Atom (ShortSize const type_in, ShortSize const mm_type_in)
	constructor with an atom type number More...
	Atom (Vector const &xyz_in, ShortSize const type_in, ShortSize const mm_type_in)
	constructor with xyz and an atom type number More...
virtual	~Atom ()=default
	destructor More...
void	show (std::ostream &output=std::cout) const
	Generate string representation of conformation::Atom for debugging purposes. More...
void	type (ShortSize const type_in)
	set the atom type number More...
ShortSize	type () const
	Returns the AtomType number. More...
void	mm_type (ShortSize const mm_type_in)
	set the mm atom type number More...
ShortSize	mm_type () const
	get the mm atom type number More...
Vector const &	xyz () const
	Returns the atom coordinates as an xyzVector. More...
void	xyz (Vector const &xyz_in)
	Sets the atom coordinates using an xyzVector. More...

Private Attributes
bool	is_hydrogen_
bool	is_wat_

Member Typedef Documentation

typedef conformation::Atom core::scoring::mm::mmtrie::MMEnergyTableAtom::parent

Constructor & Destructor Documentation

core::scoring::mm::mmtrie::MMEnergyTableAtom::MMEnergyTableAtom

(

)

core::scoring::mm::mmtrie::MMEnergyTableAtom::MMEnergyTableAtom	(	conformation::Residue const &	res,
		Size	mm_atom_index
	)

core::scoring::mm::mmtrie::MMEnergyTableAtom::~MMEnergyTableAtom ( )

overridedefault

non-virtual destructor to keep MMEnergyTableAtom small and lightweight as a virtual destructor would add a vtable to the class But I fear leaks... do I know how xyzVector dealloates its data?

Member Function Documentation

bool core::scoring::mm::mmtrie::MMEnergyTableAtom::is_hydrogen ( ) const

inline

property required by RotamerTrie class

References is_hydrogen_.

void core::scoring::mm::mmtrie::MMEnergyTableAtom::is_hydrogen ( bool  setting )

inline

setter method for data required by RotamerTrie class

References is_hydrogen_.

bool core::scoring::mm::mmtrie::MMEnergyTableAtom::is_wat ( ) const

inline

hydrate/SPaDES protocol

References is_wat_.

void core::scoring::mm::mmtrie::MMEnergyTableAtom::is_wat ( bool  setting )

inline

hydrate/SPaDES protocol

References is_wat_.

Size core::scoring::mm::mmtrie::MMEnergyTableAtom::mm_atom_type ( ) const

inline

deprecated!

References core::conformation::Atom::mm_type().

Referenced by core::scoring::methods::MMLJEnergyInter::heavyatom_heavyatom_energy(), core::scoring::methods::MMLJEnergyInter::heavyatom_hydrogenatom_energy(), core::scoring::methods::MMLJEnergyInter::hydrogenatom_heavyatom_energy(), and core::scoring::methods::MMLJEnergyInter::hydrogenatom_hydrogenatom_energy().

void core::scoring::mm::mmtrie::MMEnergyTableAtom::mm_atom_type ( Size  setting )

inline

deprecated!

References core::conformation::Atom::mm_type().

bool core::scoring::mm::mmtrie::MMEnergyTableAtom::operator< ( MMEnergyTableAtom const &  other ) const

inline

compairison operator for sorting

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

bool core::scoring::mm::mmtrie::MMEnergyTableAtom::operator== ( MMEnergyTableAtom const &  other ) const

inline

equality operator for shared-prefix detection

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

void core::scoring::mm::mmtrie::MMEnergyTableAtom::print

(

)

const

send a description of the atom to standard out

send a description of the atom to standard out

Referenced by core::scoring::mm::mmtrie::operator<<().

void core::scoring::mm::mmtrie::MMEnergyTableAtom::print

(

std::ostream &

os

)

const

send a description of the atom to an output stream

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

Member Data Documentation

bool core::scoring::mm::mmtrie::MMEnergyTableAtom::is_hydrogen_

private

Referenced by is_hydrogen().

bool core::scoring::mm::mmtrie::MMEnergyTableAtom::is_wat_

private

Referenced by is_wat().

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

• src/core/scoring/mm/mmtrie/MMEnergyTableAtom.hh
• src/core/scoring/mm/mmtrie/MMEnergyTableAtom.cc