castep-cell-io 0.2.16

A crate helping to parse, edit and save `castep` input file format `.cell`
Documentation 
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use std::fmt::Display;

use castep_periodic_table::{data::ELEMENT_TABLE, element::ElementSymbol, element::LookupElement};

use crate::formatting::BlockDisplay;

use super::{SpeciesBlock, SpeciesCharacter, SpeciesEntry};

#[derive(Debug, Clone)]
pub struct SpeciesLCAOStatesBlock {
    basis_sets: Vec<LCAOBasis>,
}

impl SpeciesLCAOStatesBlock {
    pub fn new(basis_sets: Vec<LCAOBasis>) -> Self {
        Self { basis_sets }
    }
    pub fn from_elememts(elements: &[ElementSymbol]) -> Self {
        Self::new(
            elements
                .iter()
                .map(|&elm| LCAOBasis::from_element(elm))
                .collect(),
        )
    }
}

#[derive(Debug, Clone, Copy)]
pub struct LCAOBasis {
    element: ElementSymbol,
    num_angular_momentum: u8,
}

impl SpeciesEntry for LCAOBasis {
    type Item = u8;

    fn element(&self) -> &ElementSymbol {
        &self.element
    }

    fn item(&self) -> &Self::Item {
        &self.num_angular_momentum
    }
}

impl LCAOBasis {
    pub fn new(element: ElementSymbol, num_angular_momentum: u8) -> Self {
        Self {
            element,
            num_angular_momentum,
        }
    }
}

impl SpeciesCharacter for LCAOBasis {
    type Output = LCAOBasis;

    fn from_element(element: ElementSymbol) -> Self::Output {
        let lcao = ELEMENT_TABLE.get_by_symbol(element).lcao();
        LCAOBasis::new(element, lcao)
    }
}

impl SpeciesBlock for SpeciesLCAOStatesBlock {
    type ItemOutput = LCAOBasis;

    fn items(&self) -> &[Self::ItemOutput] {
        &self.basis_sets
    }

    fn items_mut(&mut self) -> &mut Vec<Self::ItemOutput> {
        &mut self.basis_sets
    }
}

impl Display for LCAOBasis {
    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(
            f,
            "{:>8}{:9}",
            format!("{}", self.element),
            self.num_angular_momentum
        )
    }
}

impl BlockDisplay for SpeciesLCAOStatesBlock {
    fn block_tag(&self) -> String {
        "SPECIES_LCAO_STATES".to_string()
    }

    fn entries(&self) -> String {
        self.basis_sets
            .iter()
            .map(|b| format!("{b}"))
            .collect::<Vec<String>>()
            .join("\n")
    }
}

impl Display for SpeciesLCAOStatesBlock {
    fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
        write!(f, "{}", self.content())
    }
}