CoordSelection class
#include <xmol/proxy/selections.h>
Contents
Ordered set of atomic coordinates
Unlike other selections this one does NOT support set operations Once created, the selection cannot be altered
Base classes
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template<typename T>class Selection<CoordRef>
Constructors, destructors, conversion operators
- CoordSelection() defaulted
- CoordSelection(CoordSpan rhs)
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template<typename Container>CoordSelection(Frame& frame, Container&& container, bool sorted_and_unique = false)
Public functions
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template<typename Predicate>auto filter(Predicate&& p) -> CoordSelection
- auto index() const -> std::vector<CoordIndex>
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auto alignment_to(CoordSpan& other) -> geom::
affine:: Transformation3d -
auto alignment_to(CoordSelection& other) -> geom::
affine:: Transformation3d - auto rmsd(CoordSpan& other) -> double
- auto rmsd(CoordSelection& other) -> double
- auto inertia_tensor() -> Eigen::Matrix3d
- auto _eigen() -> CoordEigenMatrix
- Copy of seleciton coordinates.
- void _eigen(const CoordEigenMatrix& matrix)
- Assign selection coordinates.
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void apply(const geom::
affine:: Transformation3d& t) -
void apply(const geom::
affine:: UniformScale3d& t) -
void apply(const geom::
affine:: Rotation3d& t) -
void apply(const geom::
affine:: Translation3d& t) - auto mean() -> XYZ
- auto slice(std::optional<size_t> start, std::optional<size_t> stop = {}, std::optional<size_t> step = {}) -> CoordSelection
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auto smart() -> smart::
CoordSmartSelection