chemcomp.hpp File Reference

#include <string>
#include <vector>
#include "cifdoc.hpp"
#include "elem.hpp"
#include "fail.hpp"
#include "numb.hpp"
#include "util.hpp"
#include "model.hpp"

Go to the source code of this file.

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
struct	gemmi::ChemComp::Aliasing

Namespaces
namespace	gemmi

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

Functions
template<typename Restr >
double	gemmi::angle_z (double value_rad, const Restr &restr, double full=360.)
double	gemmi::chiral_abs_volume (double bond1, double bond2, double bond3, double angle1, double angle2, double angle3)
BondType	gemmi::bond_type_from_string (const std::string &s)
const char *	gemmi::bond_type_to_string (BondType btype)
float	gemmi::order_of_bond_type (BondType btype)
ChiralityType	gemmi::chirality_from_string (const std::string &s)
ChiralityType	gemmi::chirality_from_flag_and_volume (const std::string &s, double volume)
const char *	gemmi::chirality_to_string (ChiralityType chir_type)
ChemComp	gemmi::make_chemcomp_from_block (const cif::Block &block_)