xmol::proxy::MoleculeRef class
#include <xmol/proxy/proxy.h>

Lightweight molecule reference.

For ref-counting reference see smart::MoleculeSmartRef

Public functions

auto name() const -> const MoleculeName&: Molecule name.
auto name(const MoleculeName& name) -> MoleculeRef&
auto name(const char* name) -> MoleculeRef&
auto name(const std::string& name) -> MoleculeRef&
auto empty() const -> bool: Check if molecule has no residues.
auto size() const -> size_t: Number of residues in molecule.
auto index() const -> MoleculeIndex noexcept: Index of the molecule in frame.
auto frame() -> Frame&: Parent frame.
auto frame() const -> const Frame&: Parent frame.
auto residues() -> ResidueSpan: Residues of the molecule.
auto atoms() -> AtomSpan: Atoms of the molecule.
auto coords() -> CoordSpan: Atom coordinates of the molecule.
auto smart() -> smart::MoleculeSmartRef: Create smart reference from this.
auto operator!=(const MoleculeRef& rhs) const -> bool: Check if references point to same data.
auto operator==(const MoleculeRef& rhs) const -> bool
auto operator[](const ResidueId& id) -> std::optional<proxy::ResidueRef>
auto operator[](residueSerial_t id) -> std::optional<proxy::ResidueRef>
auto add_residue() -> ResidueRef: Adds residue to the end of the molecule and return its reference.

Adds residue to the end of the molecule and return its reference.

Invalidates all kinds of non-smart residue references including proxy::ResidueRef, proxy::ResidueRefSpan and proxy::ResidueSelection

Appropriate Frame::reserve_residues() call prevents references invalidation