Struct SelBound 

pub struct SelBound<'a> { /* private fields */ }

Read only selection that borrows its index Implements only read-only analysis traits

Implementations

impl SelBound<'_>

pub fn select( &self, def: impl SelectionDef, ) -> Result<SelOwnBound<'_>, SelectionError>

Create new owned sub-selection based on provided definition.

pub fn select_as_index( &self, def: impl SelectionDef, ) -> Result<Sel, SelectionError>

pub fn clone_index(&self) -> Sel

Trait Implementations

impl AtomPosAnalysis for SelBound<'_>

fn atoms_ptr(&self) -> *const Atom

fn coords_ptr(&self) -> *const Pos

fn split_par<F, R>(&self, func: F) -> Result<ParSplit, SelectionError>

where F: Fn(Particle<'_>) -> Option<R>, R: Default + PartialOrd, Self: Sized,

Creates a parallel split based on provided closure. A closure takes a Particle and returns a distinct value for each piece. New selection is created whenever new return value differes from the previous one.

fn split<RT, F>(&self, func: F) -> impl Iterator<Item = Sel>

where RT: Default + PartialEq, F: Fn(Particle<'_>) -> Option<RT>,

fn split_resindex(&self) -> impl Iterator<Item = Sel>

fn whole_attr<T>(&self, attr_fn: fn(&Atom) -> &T) -> Sel

where T: Eq + Hash + Copy,

Creates an “expanded” selection that includes all atoms with the same attributes as encountered in current selection. Provided closure takes an Atom and returns an “attribute” value (for example resid, resindex, chain). All atoms in the parent [Topology] that have the same attribute as any atom of the current selection will be selected. Functionally this method is equivalent to “same as” selections in VMD or Gromacs.

fn whole_residues(&self) -> Sel

Selects whole residiues present in the current selection (in terms of resindex)

fn whole_chains(&self) -> Sel

Selects whole chains present in the current selection

fn sasa(&self) -> SasaResults

Computes the Solvet Accessible Surface Area (SASA).

impl<'a> Clone for SelBound<'a>

fn clone(&self) -> SelBound<'a>

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl<'a> Debug for SelBound<'a>

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl IndexProvider for SelBound<'_>

unsafe fn get_index_unchecked(&self, i: usize) -> usize

fn iter_index(&self) -> impl Iterator<Item = usize> + Clone

fn first_index(&self) -> usize

fn last_index(&self) -> usize

fn as_gromacs_ndx_str(&self, name: impl AsRef<str>) -> String

Creates a string in Gromacs index format representing self.

impl LenProvider for SelBound<'_>

fn len(&self) -> usize

impl NonAtomPosAnalysis for SelBound<'_>

fn top_ptr(&self) -> *const Topology

fn st_ptr(&self) -> *const State

fn split_mol_iter(&self) -> impl Iterator<Item = Sel>

where Self: Sized,

Splits by molecule and returns an iterator over them. If molecule is only partially contained in self then only this part is returned (molecules are clipped). If there are no molecules in [Topology] return an empty iterator.

impl SaveTopologyState for SelBound<'_>

fn save(&self, fname: &str) -> Result<(), FileIoError>

where Self: Sized,

impl Selectable for SelBound<'_>

fn select(&self, def: impl SelectionDef) -> Result<Sel, SelectionError>

Create new unbound sub-selection based on provided definition.

impl SaveState for SelBound<'_>

impl SaveTopology for SelBound<'_>