AtomSpan class
#include <xmol/proxy/spans.h>
Contents
Base classes
-
template<typename Proxy, typename T>class ProxySpan<AtomRef, BaseAtom>
Constructors, destructors, conversion operators
- ProxySpan() defaulted
-
ProxySpan(const future::
Span<T>& span) explicit - ProxySpan(T* b, T* e)
- ProxySpan(T* b, size_t n)
Public functions
- auto coords() -> CoordSpan
- auto residues() -> ResidueSpan
- auto molecules() -> MoleculeSpan
- auto contains(const AtomRef& ref) const -> bool
-
template<typename Predicate>auto filter(Predicate&& p) -> AtomSelection
- 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 slice(std::optional<size_t> start, std::optional<size_t> stop) -> AtomSpan
-
auto smart() -> smart::
AtomSmartSpan - Make smart span 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
- auto operator&=(const AtomSpan& rhs) -> AtomSpan&
- Intersect inplace.