molframe-core 0.6.1

//! The models of a structure, in deposition order.

use super::csr::stored_range;
use crate::index::ModelIndex;
use crate::limits::{CapacityError, TableError};
use std::ops::Range;
use std::sync::Arc;

/// The models of a structure, in deposition order.
#[derive(Clone, Debug, Default)]
pub struct ModelTable {
    first_chain: Arc<Vec<u32>>,
    chain_count: Arc<Vec<u32>>,
    model_num: Arc<Vec<i32>>,
}

impl ModelTable {
    /// The number of models.
    #[must_use]
    pub fn len(&self) -> usize {
        self.model_num.len()
    }

    /// Returns true when the structure has no models.
    #[must_use]
    pub fn is_empty(&self) -> bool {
        self.model_num.is_empty()
    }

    /// Appends a model covering a range of chains.
    ///
    /// # Errors
    ///
    /// Returns [`TableError`] for a reversed range or exhausted index space.
    pub fn push(&mut self, model_num: i32, chains: Range<u32>) -> Result<ModelIndex, TableError> {
        let position = u32::try_from(self.model_num.len())
            .map_err(|_| TableError::Capacity(CapacityError::new("model table")))?;
        let chain_count = chains
            .end
            .checked_sub(chains.start)
            .ok_or(TableError::ReversedRange { table: "model" })?;
        Arc::make_mut(&mut self.first_chain).push(chains.start);
        Arc::make_mut(&mut self.chain_count).push(chain_count);
        Arc::make_mut(&mut self.model_num).push(model_num);
        Ok(ModelIndex::new(position))
    }

    /// The number the model was deposited under.
    ///
    /// Never renumbered. A file whose models are 1, 5 and 7 keeps those numbers,
    /// because a result that cites model 5 must mean the same model the
    /// depositor called 5.
    #[must_use]
    pub fn model_num(&self, model: ModelIndex) -> Option<i32> {
        self.model_num.get(model.as_usize()).copied()
    }

    /// The chains this model contains.
    #[must_use]
    pub fn chains(&self, model: ModelIndex) -> Option<Range<u32>> {
        stored_range(&self.first_chain, &self.chain_count, model.as_usize())
    }

    /// Every model position.
    ///
    pub fn iter(&self) -> impl Iterator<Item = ModelIndex> + '_ {
        self.model_num
            .iter()
            .enumerate()
            .filter_map(|(position, _)| u32::try_from(position).ok().map(ModelIndex::new))
    }
}