core::chemical::sdf::MolFileIOAtom Class Reference

#include <MolFileIOData.hh>

Inheritance diagram for core::chemical::sdf::MolFileIOAtom:

Public Member Functions
	MolFileIOAtom ()
	~MolFileIOAtom () override
AtomIndex	index () const
std::string const &	name () const
std::string const &	element () const
Vector const &	position () const
int	formal_charge () const
core::Real	partial_charge () const
void	index (AtomIndex index)
void	name (std::string const &name)
void	element (std::string const &element)
void	position (Vector const &position)
void	formal_charge (int formal_charge)
void	partial_charge (core::Real partial_charge)

Private Attributes
AtomIndex	index_
std::string	name_
Vector	position_
	Need to pull from file. More...
std::string	element_
int	formal_charge_
core::Real	partial_charge_

Constructor & Destructor Documentation

MolFileIOAtom()

core::chemical::sdf::MolFileIOAtom::MolFileIOAtom

(

)

~MolFileIOAtom()

core::chemical::sdf::MolFileIOAtom::~MolFileIOAtom ( )

overridedefault

Member Function Documentation

element() [1/2]

std::string const& core::chemical::sdf::MolFileIOAtom::element ( ) const

inline

References element_.

Referenced by core::chemical::sdf::MolFileIOMolecule::convert_to_ResidueType(), element(), core::chemical::sdf::CtabV2000Parser::parse_atom_line(), and core::chemical::sdf::CtabV3000Parser::parse_atom_line().

element() [2/2]

void core::chemical::sdf::MolFileIOAtom::element ( std::string const &  element )

inline

References element(), and element_.

formal_charge() [1/2]

int core::chemical::sdf::MolFileIOAtom::formal_charge ( ) const

inline

References formal_charge_.

Referenced by core::chemical::sdf::MolFileIOMolecule::convert_to_ResidueType(), and core::chemical::sdf::CtabV3000Parser::parse_atom_line().

formal_charge() [2/2]

void core::chemical::sdf::MolFileIOAtom::formal_charge ( int  formal_charge )

inline

References formal_charge(), and formal_charge_.

Referenced by formal_charge().

index() [1/2]

AtomIndex core::chemical::sdf::MolFileIOAtom::index ( ) const

inline

References index_.

Referenced by core::chemical::sdf::CtabV3000Parser::parse_atom_line().

index() [2/2]

void core::chemical::sdf::MolFileIOAtom::index ( AtomIndex  index )

inline

References index(), and index_.

Referenced by index().

name() [1/2]

std::string const& core::chemical::sdf::MolFileIOAtom::name ( ) const

inline

References name_.

Referenced by core::chemical::sdf::MolFileIOMolecule::convert_to_ResidueType().

name() [2/2]

void core::chemical::sdf::MolFileIOAtom::name ( std::string const &  name )

inline

References name(), and name_.

Referenced by name().

partial_charge() [1/2]

core::Real core::chemical::sdf::MolFileIOAtom::partial_charge ( ) const

inline

References partial_charge_.

Referenced by core::chemical::sdf::MolFileIOMolecule::convert_to_ResidueType().

partial_charge() [2/2]

void core::chemical::sdf::MolFileIOAtom::partial_charge ( core::Real  partial_charge )

inline

References partial_charge(), and partial_charge_.

Referenced by partial_charge().

position() [1/2]

Vector const& core::chemical::sdf::MolFileIOAtom::position ( ) const

inline

References position_.

Referenced by core::chemical::sdf::MolFileIOMolecule::convert_to_ResidueType(), core::chemical::sdf::CtabV2000Parser::parse_atom_line(), and core::chemical::sdf::CtabV3000Parser::parse_atom_line().

position() [2/2]

void core::chemical::sdf::MolFileIOAtom::position ( Vector const &  position )

inline

References position(), and position_.

Referenced by position().

Member Data Documentation

element_

std::string core::chemical::sdf::MolFileIOAtom::element_

private

Referenced by element().

formal_charge_

int core::chemical::sdf::MolFileIOAtom::formal_charge_

private

Referenced by formal_charge().

index_

AtomIndex core::chemical::sdf::MolFileIOAtom::index_

private

Referenced by index().

name_

std::string core::chemical::sdf::MolFileIOAtom::name_

private

Referenced by name().

partial_charge_

core::Real core::chemical::sdf::MolFileIOAtom::partial_charge_

private

Referenced by partial_charge().

position_

Vector core::chemical::sdf::MolFileIOAtom::position_

private

Need to pull from file.

Referenced by position().

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

• src/core/chemical/sdf/MolFileIOData.hh
• src/core/chemical/sdf/MolFileIOData.cc