xmol::proxy::AtomSelection class
#include <xmol/proxy/selections.h>

@breif Ordered set of AtomRef from single Frame

Mixing references from different frames within single AtomSelection is prohibited

Base classes

AtomSelection(Selection&& rhs): Construct from parent.
AtomSelection(AtomSpan rhs)
Selection() defaulted
template<typename Iterator> Selection(Iterator first, Iterator last, bool sorted_and_unique = false)
template<typename Container> Selection(Container&& c, bool sorted_and_unique = false) explicit
Selection(std::vector<T>&& data, bool sorted_and_unique = false) explicit

auto coords() -> CoordSelection: Coordinates.
auto residues() -> ResidueSelection: Parent residues.
auto molecules() -> MoleculeSelection: Parent molecules.
template<typename Predicate> auto filter(Predicate&& p) -> AtomSelection: Returns selection with atoms that match predicate.
auto index() const -> std::vector<AtomIndex>
auto slice(std::optional<size_t> start, std::optional<size_t> stop = {}, std::optional<size_t> step = {}) -> AtomSelection
auto operator|=(const AtomSelection& rhs) -> AtomSelection&: Inplace union.
auto operator-=(const AtomSelection& rhs) -> AtomSelection&: Inplace difference.
auto operator&=(const AtomSelection& rhs) -> AtomSelection&: Inplace intersection.
auto smart() -> smart::AtomSmartSelection: Create smart selection from this.
void guess_mass(): Guess atom mass by atom name.
auto inertia_tensor() -> Eigen::Matrix3d: Guess atom mass by atom name.
auto alignment_to(AtomSpan& rhs, bool weighted = false) -> geom::affine::Transformation3d: Calc alignment to another set of atoms.
auto alignment_to(AtomSelection& rhs, bool weighted = false) -> geom::affine::Transformation3d: Calc alignment to another set of atoms.
auto rmsd(AtomSelection& rhs, bool weighted = false) -> double
auto rmsd(AtomSpan& rhs, bool weighted = false) -> double
auto mean(bool weighted = false) -> XYZ