castep-model-core 0.2.8

use std::ops::Add;

use na::Matrix3;

use crate::{
    atom::AtomCollection,
    model_type::{ModelInfo, Settings},
    Transformation,
};

#[derive(Debug, Clone)]
pub struct LatticeModel<T: ModelInfo> {
    lattice_vectors: Option<LatticeVectors<T>>,
    atoms: AtomCollection<T>,
    settings: Settings<T>,
}

impl<T> LatticeModel<T>
where
    T: ModelInfo,
{
    pub fn new(
        lattice_vectors: Option<LatticeVectors<T>>,
        atoms: AtomCollection<T>,
        settings: Settings<T>,
    ) -> Self {
        Self {
            lattice_vectors,
            atoms,
            settings,
        }
    }

    /// Returns the lattice vectors of this [`LatticeModel<T>`].
    pub fn lattice_vectors(&self) -> Option<&LatticeVectors<T>> {
        self.lattice_vectors.as_ref()
    }
    pub fn atoms(&self) -> &AtomCollection<T> {
        &self.atoms
    }

    pub fn atoms_mut(&mut self) -> &mut AtomCollection<T> {
        &mut self.atoms
    }

    pub fn lattice_vectors_mut(&mut self) -> &mut Option<LatticeVectors<T>> {
        &mut self.lattice_vectors
    }

    pub fn settings(&self) -> &Settings<T> {
        &self.settings
    }
}

impl<T: ModelInfo> AsRef<LatticeModel<T>> for LatticeModel<T> {
    fn as_ref(&self) -> &LatticeModel<T> {
        self
    }
}

impl<T: ModelInfo> AsMut<LatticeModel<T>> for LatticeModel<T> {
    fn as_mut(&mut self) -> &mut LatticeModel<T> {
        self
    }
}

#[derive(Debug, Clone, PartialEq, Default)]
pub struct LatticeVectors<T: ModelInfo> {
    vectors: Matrix3<f64>,
    model_type: T,
}

impl<T> Transformation for LatticeVectors<T>
where
    T: ModelInfo,
{
    fn rotate(&mut self, rotate_quatd: &na::UnitQuaternion<f64>) {
        let new_vectors = rotate_quatd.to_rotation_matrix() * self.vectors();
        self.set_vectors(new_vectors)
    }

    fn translate(&mut self, _translate_matrix: &na::Translation<f64, 3>) {}
}

impl<T> LatticeVectors<T>
where
    T: ModelInfo,
{
    pub fn new(vectors: Matrix3<f64>) -> Self {
        Self {
            vectors,
            model_type: T::default(),
        }
    }

    pub fn fractional_coord_matrix(&self) -> Matrix3<f64> {
        let lattice_vectors = self.vectors();
        let vec_a = lattice_vectors.column(0);
        let vec_b = lattice_vectors.column(1);
        let vec_c = lattice_vectors.column(2);
        let len_a: f64 = vec_a.norm();
        let len_b: f64 = vec_b.norm();
        let len_c: f64 = vec_c.norm();
        let (alpha, beta, gamma) = (
            vec_b.angle(&vec_c),
            vec_a.angle(&vec_c),
            vec_a.angle(&vec_b),
        );
        let vol = vec_a.dot(&vec_b.cross(&vec_c));
        let to_cart = Matrix3::new(
            len_a,
            len_b * gamma.cos(),
            len_c * beta.cos(),
            0.0,
            len_b * gamma.sin(),
            len_c * (alpha.cos() - beta.cos() * gamma.cos()) / gamma.sin(),
            0.0,
            0.0,
            vol / (len_a * len_b * gamma.sin()),
        );
        to_cart.try_inverse().unwrap()
    }

    pub fn vectors(&self) -> &Matrix3<f64> {
        &self.vectors
    }

    pub fn set_vectors(&mut self, vectors: Matrix3<f64>) {
        self.vectors = vectors;
    }
}

impl<T> Transformation for LatticeModel<T>
where
    T: ModelInfo,
{
    fn rotate(&mut self, rotate_quatd: &na::UnitQuaternion<f64>) {
        self.atoms_mut().rotate(rotate_quatd);
        if let Some(lattice_vectors) = self.lattice_vectors_mut() {
            lattice_vectors.rotate(rotate_quatd);
        }
    }

    fn translate(&mut self, translate_matrix: &na::Translation<f64, 3>) {
        self.atoms_mut().translate(translate_matrix);
    }
}

/// Implementation of `Add` for merging `LatticeModel<T>`
/// Both `self` and `rhs` will be consumed.
impl<T> Add for LatticeModel<T>
where
    T: ModelInfo,
{
    type Output = LatticeModel<T>;

    fn add(self, rhs: Self) -> Self::Output {
        let new_atoms = self.atoms + rhs.atoms;
        let Self {
            lattice_vectors,
            atoms: _,
            settings,
        } = self;
        Self {
            lattice_vectors,
            atoms: new_atoms,
            settings,
        }
    }
}