gemmi::SmallStructure struct
#include <gemmi/small.hpp>

Contents

Public types

struct AtomType
struct Site

Public functions

auto get_all_unit_cell_sites() const -> std::vector<Site>
auto get_atom_type(const std::string& symbol) const -> const AtomType*
auto present_elements() const -> std::bitset<(size_t) El::END>

Public variables

std::string name
UnitCell cell
std::string spacegroup_hm
std::vector<Site> sites
std::vector<AtomType> atom_types
double wavelength