Gemmi C++ API
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#include <map>
#include <ostream>
#include <memory>
#include <unordered_map>
#include "chemcomp.hpp"
#include "monlib.hpp"
#include "model.hpp"
#include "calculate.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, std::ostream *warnings=nullptr, 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) |