file
chemcomp.hpp
Contents
- Reference
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
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