#include <model.hpp>

Inheritance diagram for gemmi::Residue:

Public Types
using	OptionalNum = SeqId::OptionalNum

using	child_type = Atom

Public Member Functions
	Residue ()=default

	Residue (const ResidueId &rid) noexcept

Residue	empty_copy () const

std::vector< Atom > &	children ()

const std::vector< Atom > &	children () const

const Atom *	find_by_element (El el) const

Atom *	find_atom (const std::string &atom_name, char altloc, El el=El::X, bool strict_altloc=true)
	El::X means anything; in strict_altloc mode, '*' = any altloc, otherwise it's \0.

const Atom *	find_atom (const std::string &atom_name, char altloc, El el=El::X, bool strict_altloc=true) const

std::vector< Atom >::iterator	find_atom_iter (const std::string &atom_name, char altloc, El el=El::X)

AtomGroup	get (const std::string &atom_name)

Atom &	sole_atom (const std::string &atom_name)

const Atom *	get_ca () const

const Atom *	get_c () const

const Atom *	get_n () const

const Atom *	get_p () const

const Atom *	get_o3prim () const

bool	same_conformer (const Residue &other) const

bool	is_water () const
	Convenience function that duplicates functionality from resinfo.hpp.

UniqProxy< Atom >	first_conformer ()

ConstUniqProxy< Atom >	first_conformer () const

Public Member Functions inherited from gemmi::ResidueId
SeqId	group_key () const

bool	matches (const ResidueId &o) const

bool	matches_noseg (const ResidueId &o) const

bool	operator== (const ResidueId &o) const

std::string	str () const

Static Public Member Functions
static const char *	what ()

Public Attributes
std::string	subchain

std::string	entity_id

OptionalNum	label_seq

EntityType	entity_type = EntityType::Unknown

char	het_flag = '\0'

char	flag = '\0'

SiftsUnpResidue	sifts_unp

short	group_idx = 0

std::vector< Atom >	atoms

Public Attributes inherited from gemmi::ResidueId
SeqId	seqid

std::string	segment

std::string	name

Detailed Description

Definition at line 184 of file model.hpp.

Member Typedef Documentation

◆ OptionalNum

using gemmi::Residue::OptionalNum = SeqId::OptionalNum

Definition at line 185 of file model.hpp.

◆ child_type

using gemmi::Residue::child_type = Atom

Definition at line 213 of file model.hpp.

Constructor & Destructor Documentation

◆ Residue() [1/2]

gemmi::Residue::Residue ( )

default

◆ Residue() [2/2]

gemmi::Residue::Residue ( const ResidueId & rid )

inlineexplicitnoexcept

Definition at line 199 of file model.hpp.

Member Function Documentation

◆ what()

static const char * gemmi::Residue::what ( )

inlinestatic

Definition at line 186 of file model.hpp.

◆ empty_copy()

Residue gemmi::Residue::empty_copy ( ) const

inline

Definition at line 202 of file model.hpp.

◆ children() [1/2]

std::vector< Atom > & gemmi::Residue::children ( )

inline

Definition at line 214 of file model.hpp.

◆ children() [2/2]

const std::vector< Atom > & gemmi::Residue::children ( ) const

inline

Definition at line 215 of file model.hpp.

◆ find_by_element()

const Atom * gemmi::Residue::find_by_element ( El el ) const

inline

Definition at line 217 of file model.hpp.

◆ find_atom() [1/2]

Atom * gemmi::Residue::find_atom	(	const std::string &	atom_name,
		char	altloc,
		El	el = `El::X`,
		bool	strict_altloc = `true`
	)

inline

El::X means anything; in strict_altloc mode, '*' = any altloc, otherwise it's \0.

Definition at line 226 of file model.hpp.

◆ find_atom() [2/2]

const Atom * gemmi::Residue::find_atom	(	const std::string &	atom_name,
		char	altloc,
		El	el = `El::X`,
		bool	strict_altloc = `true`
	)		const

inline

Definition at line 235 of file model.hpp.

◆ find_atom_iter()

std::vector< Atom >::iterator gemmi::Residue::find_atom_iter	(	const std::string &	atom_name,
		char	altloc,
		El	el = `El::X`
	)

inline

Definition at line 240 of file model.hpp.

◆ get()

AtomGroup gemmi::Residue::get ( const std::string & atom_name )

inline

Definition at line 247 of file model.hpp.

◆ sole_atom()

Atom & gemmi::Residue::sole_atom ( const std::string & atom_name )

inline

Definition at line 254 of file model.hpp.

◆ get_ca()

const Atom * gemmi::Residue::get_ca ( ) const

inline

Definition at line 262 of file model.hpp.

◆ get_c()

const Atom * gemmi::Residue::get_c ( ) const

inline

Definition at line 263 of file model.hpp.

◆ get_n()

const Atom * gemmi::Residue::get_n ( ) const

inline

Definition at line 264 of file model.hpp.

◆ get_p()

const Atom * gemmi::Residue::get_p ( ) const

inline

Definition at line 266 of file model.hpp.

◆ get_o3prim()

const Atom * gemmi::Residue::get_o3prim ( ) const

inline

Definition at line 267 of file model.hpp.

◆ same_conformer()

bool gemmi::Residue::same_conformer ( const Residue & other ) const

inline

Definition at line 269 of file model.hpp.

◆ is_water()

bool gemmi::Residue::is_water ( ) const

inline

Convenience function that duplicates functionality from resinfo.hpp.

Returns true for HOH and DOD (and old alternative names of HOH), but not for OH and H3O/D3O.

Definition at line 278 of file model.hpp.

◆ first_conformer() [1/2]

UniqProxy< Atom > gemmi::Residue::first_conformer ( )

inline

Definition at line 288 of file model.hpp.

◆ first_conformer() [2/2]

ConstUniqProxy< Atom > gemmi::Residue::first_conformer ( ) const

inline

Definition at line 289 of file model.hpp.

Member Data Documentation

◆ subchain

std::string gemmi::Residue::subchain

Definition at line 188 of file model.hpp.

◆ entity_id

std::string gemmi::Residue::entity_id

Definition at line 189 of file model.hpp.

◆ label_seq

OptionalNum gemmi::Residue::label_seq

Definition at line 190 of file model.hpp.

◆ entity_type

EntityType gemmi::Residue::entity_type = EntityType::Unknown

Definition at line 191 of file model.hpp.

◆ het_flag

char gemmi::Residue::het_flag = '\0'

Definition at line 192 of file model.hpp.

◆ flag

char gemmi::Residue::flag = '\0'

Definition at line 193 of file model.hpp.

◆ sifts_unp

SiftsUnpResidue gemmi::Residue::sifts_unp

Definition at line 194 of file model.hpp.

◆ group_idx

short gemmi::Residue::group_idx = 0

Definition at line 195 of file model.hpp.

◆ atoms

std::vector<Atom> gemmi::Residue::atoms

Definition at line 196 of file model.hpp.

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

include/gemmi/model.hpp

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Detailed Description

Member Typedef Documentation

◆ OptionalNum

◆ child_type

Constructor & Destructor Documentation

◆ Residue() [1/2]

◆ Residue() [2/2]

Member Function Documentation

◆ what()

◆ empty_copy()

◆ children() [1/2]

◆ children() [2/2]

◆ find_by_element()

◆ find_atom() [1/2]

◆ find_atom() [2/2]

◆ find_atom_iter()

◆ get()

◆ sole_atom()

◆ get_ca()

◆ get_c()

◆ get_n()

◆ get_p()

◆ get_o3prim()

◆ same_conformer()

◆ is_water()

◆ first_conformer() [1/2]

◆ first_conformer() [2/2]

Member Data Documentation

◆ subchain

◆ entity_id

◆ label_seq

◆ entity_type

◆ het_flag

◆ flag

◆ sifts_unp

◆ group_idx

◆ atoms