gemmi::Restraints struct
#include <gemmi/chemcomp.hpp>

Contents

Public types

struct Angle
struct AtomId
struct Bond
struct Chirality
struct Plane
struct Torsion

Public static functions

static auto lexicographic_str(const std::string& name1, const std::string& name2) -> std::string

Public functions

auto empty() const -> bool
template<typename T>
auto find_bond(const T& a1, const T& a2) -> std::vector<Bond>::iterator
template<typename T>
auto find_bond(const T& a1, const T& a2) const -> std::vector<Bond>::const_iterator
auto get_bond(const AtomId& a1, const AtomId& a2) const -> const Bond&
template<typename T>
auto are_bonded(const T& a1, const T& a2) const -> bool
template<typename T>
auto first_bonded_atom(const T& a) const -> const AtomId*
template<typename A, typename T>
void for_each_bonded_atom(const A& a, const T& func) const
auto find_shortest_path(const AtomId& a, const AtomId& b, std::vector<AtomId> visited) const -> std::vector<AtomId>
template<typename T>
auto find_angle(const T& a, const T& b, const T& c) -> std::vector<Angle>::iterator
template<typename T>
auto find_angle(const T& a, const T& b, const T& c) const -> std::vector<Angle>::const_iterator
auto get_angle(const AtomId& a, const AtomId& b, const AtomId& c) const -> const Angle&
template<typename T>
auto find_torsion(const T& a, const T& b, const T& c, const T& d) -> std::vector<Torsion>::iterator
template<typename T>
auto find_torsion(const T& a, const T& b, const T& c, const T& d) const -> std::vector<Torsion>::const_iterator
template<typename T>
auto find_chir(const T& ctr, const T& a, const T& b, const T& c) -> std::vector<Chirality>::iterator
template<typename T>
auto find_chir(const T& ctr, const T& a, const T& b, const T& c) const -> std::vector<Chirality>::const_iterator
auto chiral_abs_volume(const Restraints::Chirality& ch) const -> double
auto get_plane(const std::string& label) -> std::vector<Plane>::iterator
auto get_or_add_plane(const std::string& label) -> Plane&

Public variables

std::vector<Bond> bonds
std::vector<Angle> angles
std::vector<Torsion> torsions
std::vector<Chirality> chirs
std::vector<Plane> planes