gemmi/chemcomp.hpp file

Contents

Namespaces

namespace gemmi

Classes

struct gemmi::Restraints
struct gemmi::Restraints::AtomId
struct gemmi::Restraints::Bond
struct gemmi::Restraints::Angle
struct gemmi::Restraints::Torsion
struct gemmi::Restraints::Chirality
struct gemmi::Restraints::Plane
struct gemmi::ChemComp
struct gemmi::ChemComp::Atom

Enums

enum class BondType { Unspec, Single, Double, Triple, Aromatic, Deloc, Metal }
enum class ChiralityType { Positive, Negative, Both }

Functions

auto angle_abs_diff(double a, double b) -> double
template<typename Restr>
auto angle_z(double value_rad, const Restr& restr) -> double
auto bond_type_from_string(const std::string& s) -> BondType
auto bond_type_to_string(BondType btype) -> const char*
auto order_of_bond_type(BondType btype) -> float
auto chirality_from_string(const std::string& s) -> ChiralityType
auto chirality_to_string(ChiralityType chir_type) -> const char*
auto make_chemcomp_from_block(const cif::Block& block_) -> ChemComp
auto make_chemcomp_from_cif(const std::string& name, const cif::Document& doc) -> ChemComp