#include <chemcomp.hpp>

Classes
struct	Angle

struct	AtomId

struct	Bond

struct	Chirality

struct	Plane

struct	Torsion

Public Types
enum class	DistanceOf { ElectronCloud , Nucleus }

Public Member Functions
bool	empty () const

template<typename T >
std::vector< Bond >::iterator	find_bond (const T &a1, const T &a2)

template<typename T >
std::vector< Bond >::const_iterator	find_bond (const T &a1, const T &a2) const

const Bond &	get_bond (const AtomId &a1, const AtomId &a2) const

template<typename T >
bool	are_bonded (const T &a1, const T &a2) const

template<typename T >
const AtomId *	first_bonded_atom (const T &a) const

std::vector< AtomId >	find_shortest_path (const AtomId &a, const AtomId &b, std::vector< AtomId > visited) const

template<typename T >
std::vector< Angle >::iterator	find_angle (const T &a, const T &b, const T &c)

template<typename T >
std::vector< Angle >::const_iterator	find_angle (const T &a, const T &b, const T &c) const

const Angle &	get_angle (const AtomId &a, const AtomId &b, const AtomId &c) const

template<typename T >
std::vector< Torsion >::iterator	find_torsion (const T &a, const T &b, const T &c, const T &d)

template<typename T >
std::vector< Torsion >::const_iterator	find_torsion (const T &a, const T &b, const T &c, const T &d) const

template<typename T >
std::vector< Chirality >::iterator	find_chir (const T &ctr, const T &a, const T &b, const T &c)

template<typename T >
std::vector< Chirality >::const_iterator	find_chir (const T &ctr, const T &a, const T &b, const T &c) const

double	chiral_abs_volume (const Restraints::Chirality &ch) const

std::vector< Plane >::iterator	get_plane (const std::string &label)

Plane &	get_or_add_plane (const std::string &label)

void	rename_atom (const AtomId &atom_id, const std::string &new_name)

Static Public Member Functions
static std::string	lexicographic_str (const std::string &name1, const std::string &name2)

Public Attributes
std::vector< Bond >	bonds

std::vector< Angle >	angles

std::vector< Torsion >	torsions

std::vector< Chirality >	chirs

std::vector< Plane >	planes

Detailed Description

Definition at line 25 of file chemcomp.hpp.

Member Enumeration Documentation

◆ DistanceOf

enum class gemmi::Restraints::DistanceOf

strong

Enumerator
ElectronCloud
Nucleus

Definition at line 69 of file chemcomp.hpp.

Member Function Documentation

◆ lexicographic_str()

static std::string gemmi::Restraints::lexicographic_str	(	const std::string &	name1,
		const std::string &	name2
	)

inlinestatic

Definition at line 64 of file chemcomp.hpp.

◆ empty()

bool gemmi::Restraints::empty ( ) const

inline

Definition at line 147 of file chemcomp.hpp.

◆ find_bond() [1/2]

template<typename T >

std::vector< Bond >::iterator gemmi::Restraints::find_bond	(	const T &	a1,
		const T &	a2
	)

inline

Definition at line 153 of file chemcomp.hpp.

◆ find_bond() [2/2]

template<typename T >

std::vector< Bond >::const_iterator gemmi::Restraints::find_bond	(	const T &	a1,
		const T &	a2
	)		const

inline

Definition at line 159 of file chemcomp.hpp.

◆ get_bond()

const Bond & gemmi::Restraints::get_bond	(	const AtomId &	a1,
		const AtomId &	a2
	)		const

inline

Definition at line 162 of file chemcomp.hpp.

◆ are_bonded()

template<typename T >

bool gemmi::Restraints::are_bonded	(	const T &	a1,
		const T &	a2
	)		const

inline

Definition at line 170 of file chemcomp.hpp.

◆ first_bonded_atom()

template<typename T >

const AtomId * gemmi::Restraints::first_bonded_atom ( const T & a ) const

inline

Definition at line 175 of file chemcomp.hpp.

◆ find_shortest_path()

std::vector< AtomId > gemmi::Restraints::find_shortest_path	(	const AtomId &	a,
		const AtomId &	b,
		std::vector< AtomId >	visited
	)		const

inline

Definition at line 183 of file chemcomp.hpp.

◆ find_angle() [1/2]

template<typename T >

std::vector< Angle >::iterator gemmi::Restraints::find_angle	(	const T &	a,
		const T &	b,
		const T &	c
	)

inline

Definition at line 207 of file chemcomp.hpp.

◆ find_angle() [2/2]

template<typename T >

std::vector< Angle >::const_iterator gemmi::Restraints::find_angle	(	const T &	a,
		const T &	b,
		const T &	c
	)		const

inline

Definition at line 214 of file chemcomp.hpp.

◆ get_angle()

const Angle & gemmi::Restraints::get_angle	(	const AtomId &	a,
		const AtomId &	b,
		const AtomId &	c
	)		const

inline

Definition at line 217 of file chemcomp.hpp.

◆ find_torsion() [1/2]

template<typename T >

std::vector< Torsion >::iterator gemmi::Restraints::find_torsion	(	const T &	a,
		const T &	b,
		const T &	c,
		const T &	d
	)

inline

Definition at line 225 of file chemcomp.hpp.

◆ find_torsion() [2/2]

template<typename T >

std::vector< Torsion >::const_iterator gemmi::Restraints::find_torsion	(	const T &	a,
		const T &	b,
		const T &	c,
		const T &	d
	)		const

inline

Definition at line 234 of file chemcomp.hpp.

◆ find_chir() [1/2]

template<typename T >

std::vector< Chirality >::iterator gemmi::Restraints::find_chir	(	const T &	ctr,
		const T &	a,
		const T &	b,
		const T &	c
	)

inline

Definition at line 239 of file chemcomp.hpp.

◆ find_chir() [2/2]

template<typename T >

std::vector< Chirality >::const_iterator gemmi::Restraints::find_chir	(	const T &	ctr,
		const T &	a,
		const T &	b,
		const T &	c
	)		const

inline

Definition at line 248 of file chemcomp.hpp.

◆ chiral_abs_volume()

double gemmi::Restraints::chiral_abs_volume ( const Restraints::Chirality & ch ) const

inline

Definition at line 317 of file chemcomp.hpp.

◆ get_plane()

std::vector< Plane >::iterator gemmi::Restraints::get_plane ( const std::string & label )

inline

Definition at line 254 of file chemcomp.hpp.

◆ get_or_add_plane()

Plane & gemmi::Restraints::get_or_add_plane ( const std::string & label )

inline

Definition at line 259 of file chemcomp.hpp.

◆ rename_atom()

void gemmi::Restraints::rename_atom	(	const AtomId &	atom_id,
		const std::string &	new_name
	)

inline

Definition at line 267 of file chemcomp.hpp.

Member Data Documentation

◆ bonds

std::vector<Bond> gemmi::Restraints::bonds

Definition at line 141 of file chemcomp.hpp.

◆ angles

std::vector<Angle> gemmi::Restraints::angles

Definition at line 142 of file chemcomp.hpp.

◆ torsions

std::vector<Torsion> gemmi::Restraints::torsions

Definition at line 143 of file chemcomp.hpp.

◆ chirs

std::vector<Chirality> gemmi::Restraints::chirs

Definition at line 144 of file chemcomp.hpp.

◆ planes

std::vector<Plane> gemmi::Restraints::planes

Definition at line 145 of file chemcomp.hpp.

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

/home/wojdyr/gemmi/gemmi/include/gemmi/chemcomp.hpp

Classes

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Detailed Description

Member Enumeration Documentation

◆ DistanceOf

Member Function Documentation

◆ lexicographic_str()

◆ empty()

◆ find_bond() [1/2]

◆ find_bond() [2/2]

◆ get_bond()

◆ are_bonded()

◆ first_bonded_atom()

◆ find_shortest_path()

◆ find_angle() [1/2]

◆ find_angle() [2/2]

◆ get_angle()

◆ find_torsion() [1/2]

◆ find_torsion() [2/2]

◆ find_chir() [1/2]

◆ find_chir() [2/2]

◆ chiral_abs_volume()

◆ get_plane()

◆ get_or_add_plane()

◆ rename_atom()

Member Data Documentation

◆ bonds

◆ angles

◆ torsions

◆ chirs

◆ planes