topo.hpp File Reference

Topo(logy) - restraints (from a monomer library) applied to a model. More...

#include <map>
#include <memory>
#include <unordered_map>
#include "chemcomp.hpp"
#include "monlib.hpp"
#include "model.hpp"
#include "calculate.hpp"
#include "logger.hpp"

Go to the source code of this file.

Classes
struct	gemmi::Topo
struct	gemmi::Topo::Bond
struct	gemmi::Topo::Angle
struct	gemmi::Topo::Torsion
struct	gemmi::Topo::Chirality
struct	gemmi::Topo::Plane
struct	gemmi::Topo::Rule
struct	gemmi::Topo::Link
struct	gemmi::Topo::Mod
struct	gemmi::Topo::FinalChemComp
struct	gemmi::Topo::ResInfo
struct	gemmi::Topo::ChainInfo

Namespaces
namespace	gemmi

Enumerations
enum class	gemmi::HydrogenChange {   gemmi::NoChange , gemmi::Shift , gemmi::Remove , gemmi::ReAdd ,   gemmi::ReAddButWater , gemmi::ReAddKnown }

Functions
GEMMI_DLL std::unique_ptr< Topo >	gemmi::prepare_topology (Structure &st, MonLib &monlib, size_t model_index, HydrogenChange h_change, bool reorder, const Logger &logger={}, bool ignore_unknown_links=false, bool use_cispeps=false)
GEMMI_DLL std::unique_ptr< ChemComp >	gemmi::make_chemcomp_with_restraints (const Residue &res)
GEMMI_DLL std::vector< AtomAddress >	gemmi::find_missing_atoms (const Topo &topo, bool including_hydrogen=false)

Detailed Description

Topo(logy) - restraints (from a monomer library) applied to a model.

Definition in file topo.hpp.