Enum CoordinateStore 

pub enum CoordinateStore {
    Single(CoordinateBlock),
    Dense {
        frames: Vec<CoordinateBlock>,
    },
    Ragged {
        models: Vec<Structure>,
    },
}

Where the positions of each model live.

Variants

Single(CoordinateBlock)

One model.

Dense

Several models over identical topology, so only positions differ.

This covers ensembles and trajectory frames, where annotations are shared and repeating them per frame would multiply the memory by the frame count.

Fields

frames: Vec<CoordinateBlock>

One block per model, each with the same atom count.

Ragged

Models whose atom content genuinely differs.

Padding these into one rectangular block would fabricate atoms that were never modelled and destroy the difference between absent and unrecorded, so they are held as separate structures instead.

Fields

models: Vec<Structure>

One structure per model.

Implementations

impl CoordinateStore

pub fn model_count(&self) -> usize

The number of models.

pub fn block(&self, model: ModelIndex) -> Option<&CoordinateBlock>

The positions of one model, where they are held directly.

A ragged ensemble answers None: its models are structures in their own right and are reached through CoordinateStore::Ragged.

pub const fn is_dense(&self) -> bool

Returns true when every model shares one topology.

pub fn ragged_models(&self) -> Option<&[Structure]>

The independent structures of a ragged ensemble.

Trait Implementations

impl Clone for CoordinateStore

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CoordinateStore

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

Formats the value using the given formatter.