Struct SelectionResult 

pub struct SelectionResult {
    pub selection: String,
    pub context_size: usize,
    pub matches: Vec<SelectionMatch>,
}

Result of evaluating a chemfiles selection string on a ConFrame.

Fields

selection: String

Selection string that was evaluated.

context_size: usize

1 = atom, 2 = pair/bond, 3 = angle, 4 = dihedral.

matches: Vec<SelectionMatch>

Matches in CON atom_data index space.

Implementations

impl SelectionResult

pub fn primary_indices(&self) -> Vec<usize>

First atom index of each match (chemfiles “primary” index).

Trait Implementations

impl Clone for SelectionResult

fn clone(&self) -> SelectionResult

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SelectionResult

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

Formats the value using the given formatter.