dynamics 0.1.8

//! Adapted from `peptide`. Operations related to the geometry of atomic coordinates.

use std::{
    f64::consts::TAU,
    fmt,
    fmt::{Display, Formatter},
};

use bio_files::{AtomGeneric, ResidueGeneric, ResidueType};
use lin_alg::f64::{Quaternion, Vec3, calc_dihedral_angle, calc_dihedral_angle_v2};
use na_seq::{
    AminoAcid, AtomTypeInRes,
    Element::{Carbon, Hydrogen, Nitrogen, Oxygen, Sulfur},
};

use crate::{
    ParamError,
    add_hydrogens::{
        DigitMap,
        bond_vecs::{
            LEN_C_H, LEN_CALPHA_H, LEN_N_H, LEN_O_H, LEN_S_H, PLANAR3_A, PLANAR3_B, PLANAR3_C,
            TETRA_A, TETRA_B, TETRA_C, TETRA_D,
        },
        h_type_in_res_sidechain,
        sidechain::Sidechain,
    },
};

// The angle between adjacent bonds must be greater than this for a bond to be considered triplanar,
// vice tetrahedral. Tetra ideal: 1.91. Planar idea: 2.094
// todo: This seems high, but produces better results from oneo data set.d
const PLANAR_ANGLE_THRESH: f64 = 2.00; // Higher means more likely to classify as tetrahedral.

const SP2_PLANAR_ANGLE: f64 = TAU / 3.;

struct BondError {}

/// An amino acid in a protein structure, including all dihedral angles required to determine
/// the conformation. Includes backbone and side chain dihedral angles. Doesn't store coordinates,
/// but coordinates can be generated using forward kinematics from the angles.
#[derive(Debug, Clone, Default)]
pub struct Dihedral {
    /// Dihedral angle between C' and N
    /// Tor (Cα, C', N, Cα) is the ω torsion angle. None if the starting residue on a chain.
    /// Assumed to be τ/2 for most cases
    pub ω: Option<f64>,
    /// Dihedral angle between Cα and N.
    /// Tor (C', N, Cα, C') is the φ torsion angle. None if the starting residue on a chain.
    pub φ: Option<f64>,
    /// Dihedral angle, between Cα and C'
    ///  Tor (N, Cα, C', N) is the ψ torsion angle. None if the final residue on a chain.
    pub ψ: Option<f64>,
    // /// Contains the χ angles that define t
    pub sidechain: Sidechain,
    // pub dipole: Vec3,
}

impl Display for Dihedral {
    fn fmt(&self, f: &mut Formatter<'_>) -> fmt::Result {
        let mut result = String::new();

        // todo: Sort out the initial space on the first item.

        if let Some(ω) = self.ω {
            result = format!("  ω: {:.2}τ", ω / TAU) + " " + &result;
        }

        if let Some(φ) = self.φ {
            result += &format!("  φ: {:.2}τ", φ / TAU);
        }

        if let Some(ψ) = self.ψ {
            result += &format!("  ψ: {:.2}τ", ψ / TAU);
        }
        write!(f, "{result}")?;
        Ok(())
    }
}

/// Given three tetrahedron legs, find the final one.
pub fn tetra_legs(leg_a: Vec3, leg_b: Vec3, leg_c: Vec3) -> Vec3 {
    (-(leg_a + leg_b + leg_c)).to_normalized()
}

pub fn tetra_atoms(atom_center: Vec3, atom_a: Vec3, atom_b: Vec3, atom_c: Vec3) -> Vec3 {
    let avg = (atom_a + atom_b + atom_c) / 3.;
    (avg - atom_center).to_normalized()
}

/// Given the positions of two atoms of a tetrahedron, find the remaining two.
/// `len` is the length between the center, and each apex.
fn tetra_atoms_2(center: Vec3, atom_0: Vec3, atom_1: Vec3, len: f64) -> (Vec3, Vec3) {
    // Move from world-space to local.
    let bond_0 = (atom_0 - center).to_normalized();
    let bond_1 = (center - atom_1).to_normalized();

    // Aligns the tetrahedron leg A to bond 0.
    let rotator_a = Quaternion::from_unit_vecs(TETRA_A, bond_0);

    // Once the TETRA_A is aligned to bond_0, rotate the tetrahedron around this until TETRA_B aligs
    // with bond_1. Then, the other two tetra parts will be where we place our hydrogens.
    let tetra_b_rotated = rotator_a.rotate_vec(unsafe { TETRA_B });

    let dihedral = calc_dihedral_angle(bond_0, tetra_b_rotated, bond_1);

    let rotator_b = Quaternion::from_axis_angle(bond_0, -dihedral);

    let rotator = rotator_b * rotator_a;

    unsafe {
        (
            center + rotator.rotate_vec(TETRA_C) * len,
            center + rotator.rotate_vec(TETRA_D) * len,
        )
    }
}

/// Find the position of the third planar (SP2) atom.
fn planar_posit(posit_center: Vec3, bond_0: Vec3, bond_1: Vec3, len: f64) -> Vec3 {
    let bond_0_unit = bond_0.to_normalized();
    let n_plane_normal = bond_0_unit.cross(bond_1).to_normalized();
    let rotator = Quaternion::from_axis_angle(n_plane_normal, SP2_PLANAR_ANGLE);

    posit_center + rotator.rotate_vec(-bond_0_unit) * len
}

/// Find atoms covalently bonded to a given atom. The set of `atoms` must be small, or performance
/// will suffer. If unable to pre-filter, use a grid-approach like we do for the general bonding algorith .
fn find_bonded_atoms<'a>(
    atom: &'a AtomGeneric,
    atoms: &[&'a AtomGeneric],
    atom_i: usize,
) -> Vec<(usize, &'a AtomGeneric)> {
    // todo: Adj this len A/R, or calc it per-branch with a fn.
    // todo 1.80 seems to work well, but causes, for example, the CG - S bond in Met to be missed.
    // todo: 1.85 works in that case.
    const BONDED_LEN_THRESH: f64 = 1.85;

    atoms
        .iter()
        .enumerate()
        .filter(|(j, a)| {
            atom_i != *j
                && (a.posit - atom.posit).magnitude() < BONDED_LEN_THRESH
                && a.element != Hydrogen
            // atom_i != *j && (a.posit - atom.posit).magnitude() < 1.40
        })
        .map(|(j, a)| (j, *a))
        .collect()
}

/// Find bonds from the next (or prev) to current, and an arbitrary 2 offset from the next. Useful for finding
/// dihedral angles on sidechains, etc.
fn get_prev_bonds(
    atom: &AtomGeneric,
    atoms: &[&AtomGeneric],
    atom_i: usize,
    atom_next: (usize, &AtomGeneric),
) -> Result<(Vec3, Vec3), BondError> {
    // Find atoms one step farther down the chain.
    let bonded_to_next: Vec<(usize, &AtomGeneric)> =
        find_bonded_atoms(atom_next.1, atoms, atom_next.0)
            .into_iter()
            // Don't include the original atom in this list.
            .filter(|a| a.0 != atom_i)
            .collect();

    if bonded_to_next.is_empty() {
        return Err(BondError {});
    }

    // Arbitrary one.
    let atom_2_after = bonded_to_next[0].1;

    let this_to_next = (atom_next.1.posit - atom.posit).to_normalized();
    let next_to_2after = (atom_next.1.posit - atom_2_after.posit).to_normalized();

    Ok((this_to_next, next_to_2after))
}

/// Add hydrogens for side chains or hetero atoms; this is more general than the initial logic that takes
/// care of backbone hydrogens. It doesn't have to be used exclusively for sidechains.
fn add_h_sc_het(
    // hydrogens: &mut Vec<Atom>,
    // atoms: &[&Atom],
    // h_default: &Atom,
    // residues: &[Residue],
    hydrogens: &mut Vec<AtomGeneric>,
    atoms: &[&AtomGeneric],
    h_default: &AtomGeneric,
    residues: &[ResidueGeneric],
    digit_map: &DigitMap,
) -> Result<(), ParamError> {
    let h_default_sc = AtomGeneric {
        // role: Some(AtomRole::H_Sidechain),
        ..h_default.clone()
    };

    for (i, atom) in atoms.iter().enumerate() {
        // let Some(role) = atom.role else { continue };
        let Some(tir) = &atom.type_in_res else {
            continue;
        };

        // todo: Experimenting with the first/last residues, to get
        // if role != AtomRole::Sidechain && prev_cp_ca.is_some() && next_n.is_some() {
        // if role != AtomRole::Sidechain {
        //     continue;
        // }
        if matches!(
            tir,
            AtomTypeInRes::CA | AtomTypeInRes::C | AtomTypeInRes::N | AtomTypeInRes::O
        ) {
            continue;
        }

        let mut aa = None;
        for res in residues {
            if res.atom_sns.contains(&atom.serial_number)
                && let ResidueType::AminoAcid(a) = &res.res_type
            {
                aa = Some(*a);
                break;
            }
        }

        // let aa = match &residues[*atom.residue.as_ref().unwrap()].res_type {
        //     ResidueType::AminoAcid(aa) => Some(*aa),
        //     _ => None,
        // };

        let atoms_bonded = find_bonded_atoms(atom, atoms, i);

        let Some(parent_tir) = atom.type_in_res.as_ref() else {
            return Err(ParamError::new(&format!(
                "Missing parent type in res when adding H: {atom}"
            )));
        };

        match atom.element {
            Carbon => {
                // todo: Handle O bonded (double bonds).
                match atoms_bonded.len() {
                    1 => unsafe {
                        // Methyl.
                        // todo: DRY with your Amine code below
                        let (bond_prev, bond_back2) =
                            match get_prev_bonds(atom, atoms, i, atoms_bonded[0]) {
                                Ok(v) => v,
                                Err(_) => {
                                    // eprintln!("Error: Could not find prev bonds on Methyl");
                                    continue;
                                }
                            };

                        // Initial rotator to align the tetrahedral geometry; positions almost correctly,
                        // but needs an additional rotation around the bond vec axis.
                        let rotator_a = Quaternion::from_unit_vecs(TETRA_A, bond_prev);

                        let tetra_rotated = rotator_a.rotate_vec(TETRA_B);
                        let dihedral = calc_dihedral_angle(bond_prev, tetra_rotated, bond_back2);

                        // Offset; don't align; avoids steric hindrence.
                        let rotator_b =
                            Quaternion::from_axis_angle(bond_prev, -dihedral + TAU / 6.);
                        let rotator = rotator_b * rotator_a;

                        for (i, tetra_bond) in [TETRA_B, TETRA_C, TETRA_D].into_iter().enumerate() {
                            let at = h_type_in_res_sidechain(i, parent_tir, aa, digit_map)?;
                            let Some(at) = at else { continue };
                            hydrogens.push(AtomGeneric {
                                posit: atom.posit + rotator.rotate_vec(tetra_bond) * LEN_C_H,
                                type_in_res: Some(at),
                                hetero: aa.is_none(),
                                ..h_default_sc.clone()
                            });
                        }
                    },
                    2 => {
                        let mut planar = false;
                        let mut exemption = false;
                        if let Some(a) = aa {
                            // Ring overrides, changing from 2 H in tetra to 1 in planar config.
                            // todo: In the case of His, thsi might depend on the protonation state.
                            if (a == AminoAcid::Trp && *parent_tir == AtomTypeInRes::CD1)
                                || (a == AminoAcid::His && *parent_tir == AtomTypeInRes::CD2)
                            {
                                exemption = true;
                            }
                        }

                        if atoms_bonded[0].1.element == Nitrogen
                            && atoms_bonded[1].1.element == Nitrogen
                            || exemption
                        {
                            planar = true;
                        } else {
                            // Rings. Calculate dihedral angle to assess if a flat geometry.
                            // todo: C+P. DRY.

                            // todo: Our check using dihedral angles is having trouble. Try this: A simple
                            // check for a typical planar-arrangemenet angle.
                            // note: Next and prev here are arbitrary.
                            let bond_next = (atoms_bonded[1].1.posit - atom.posit).to_normalized();
                            let bond_prev = (atoms_bonded[0].1.posit - atom.posit).to_normalized();

                            let angle = bond_next.dot(bond_prev).acos();

                            if angle > PLANAR_ANGLE_THRESH {
                                planar = true;
                            }
                        }

                        // Add a single H
                        if planar {
                            let bond_0 = atom.posit - atoms_bonded[0].1.posit;
                            let bond_1 = atoms_bonded[1].1.posit - atom.posit;

                            let at = h_type_in_res_sidechain(0, parent_tir, aa, digit_map)?;
                            let Some(at) = at else { continue };

                            // Add a single H in planar config.
                            hydrogens.push(AtomGeneric {
                                posit: planar_posit(atom.posit, bond_0, bond_1, LEN_C_H),
                                type_in_res: Some(at),
                                hetero: aa.is_none(),
                                ..h_default_sc.clone()
                            });

                            continue;
                        }

                        // Add 2 H in a tetrahedral config.
                        let (h_0, h_1) = tetra_atoms_2(
                            atom.posit,
                            atoms_bonded[0].1.posit,
                            atoms_bonded[1].1.posit,
                            LEN_C_H,
                        );

                        for (i, posit) in [h_0, h_1].into_iter().enumerate() {
                            let at = h_type_in_res_sidechain(i, parent_tir, aa, digit_map)?;
                            let Some(at) = at else { continue };

                            hydrogens.push(AtomGeneric {
                                posit,
                                type_in_res: Some(at),
                                hetero: aa.is_none(),
                                ..h_default_sc.clone()
                            });
                        }
                    }
                    3 => {
                        // Planar N arrangement.
                        if atoms_bonded[0].1.element == Nitrogen
                            && atoms_bonded[1].1.element == Nitrogen
                            && atoms_bonded[2].1.element == Nitrogen
                        {
                            continue;
                        }

                        // Trp planar ring junctions; don't add an H.
                        if let Some(aa) = aa
                            && aa == AminoAcid::Trp
                            && matches!(parent_tir, AtomTypeInRes::CD2 | AtomTypeInRes::CE2)
                        {
                            continue;
                        }

                        // Planar C arrangement.
                        let bond_next = (atoms_bonded[1].1.posit - atom.posit).to_normalized();
                        let bond_prev = (atoms_bonded[0].1.posit - atom.posit).to_normalized();

                        let angle = (bond_next.dot(bond_prev)).acos();

                        if angle > PLANAR_ANGLE_THRESH {
                            continue;
                        }

                        // Add 1 H.
                        // todo: If planar geometry, don't add a H!
                        let at = h_type_in_res_sidechain(0, parent_tir, aa, digit_map)?;
                        let Some(at) = at else { continue };

                        hydrogens.push(AtomGeneric {
                            posit: atom.posit
                                - tetra_atoms(
                                    atom.posit,
                                    atoms_bonded[0].1.posit,
                                    atoms_bonded[1].1.posit,
                                    atoms_bonded[2].1.posit,
                                ) * LEN_CALPHA_H,
                            // todo: QC the tetrahedral here.
                            type_in_res: Some(at),
                            hetero: aa.is_none(),
                            ..h_default_sc.clone()
                        });
                    }
                    _ => (),
                }
            }
            Nitrogen => {
                // Note: His ND1 gets H in HID/HIP but not HIE. This is handled
                // automatically: h_type_in_res_sidechain returns None when the parent's
                // suffix digit is absent from the digit_map (e.g. ND1 suffix=1 is absent
                // from HIE's 'D'→[2], but present in HID/HIP's 'D'→[1,2]).
                match atoms_bonded.len() {
                    1 => unsafe {
                        // Add 2 H (NH2, planar) or 3 H (NH3+, tetrahedral) depending on pH.
                        let (bond_prev, bond_back2) =
                            match get_prev_bonds(atom, atoms, i, atoms_bonded[0]) {
                                Ok(v) => v,
                                Err(_) => {
                                    eprintln!("Error: Could not find prev bonds on Amine");
                                    continue;
                                }
                            };

                        // Peek into the digit_map to count expected H on this nitrogen.
                        // LYS NZ is NH3+ (3 H, tetrahedral) at low/neutral pH; it becomes
                        // NH2 (2 H, planar) only above the LYS pKa (LYN variant).
                        // All other terminal nitrogens (ARG NH1/NH2, ASN ND2, GLN NE2) are
                        // always NH2 (2 H, planar).
                        let depth = match parent_tir {
                            AtomTypeInRes::NZ => 'Z',
                            AtomTypeInRes::NH1 | AtomTypeInRes::NH2 => 'H',
                            AtomTypeInRes::NE | AtomTypeInRes::NE1 | AtomTypeInRes::NE2 => 'E',
                            AtomTypeInRes::ND1 | AtomTypeInRes::ND2 => 'D',
                            _ => '\0',
                        };
                        let n_h = aa
                            .and_then(|a| digit_map.get(&a))
                            .and_then(|m| m.get(&depth))
                            .map(|d| d.len())
                            .unwrap_or(2);

                        if n_h >= 3 {
                            // NH3+ ammonium: tetrahedral geometry, 3 H (e.g. LYS NZ)
                            let rotator_a = Quaternion::from_unit_vecs(TETRA_A, bond_prev);
                            let tetra_rotated = rotator_a.rotate_vec(TETRA_B);
                            let dihedral =
                                calc_dihedral_angle(bond_prev, tetra_rotated, bond_back2);
                            let rotator_b = Quaternion::from_axis_angle(bond_prev, -dihedral);
                            let rotator = rotator_b * rotator_a;

                            for (i, tetra_bond) in
                                [TETRA_B, TETRA_C, TETRA_D].into_iter().enumerate()
                            {
                                let at = h_type_in_res_sidechain(i, parent_tir, aa, digit_map)?;
                                let Some(at) = at else { continue };
                                hydrogens.push(AtomGeneric {
                                    posit: atom.posit + rotator.rotate_vec(tetra_bond) * LEN_N_H,
                                    type_in_res: Some(at),
                                    hetero: aa.is_none(),
                                    ..h_default_sc.clone()
                                });
                            }
                        } else {
                            // NH2 amine/amide: planar trigonal geometry, 2 H
                            let rotator_a = Quaternion::from_unit_vecs(PLANAR3_A, bond_prev);
                            let planar_3_rotated = rotator_a.rotate_vec(PLANAR3_B);
                            let dihedral =
                                calc_dihedral_angle(bond_prev, planar_3_rotated, bond_back2);
                            let rotator_b = Quaternion::from_axis_angle(bond_prev, -dihedral);
                            let rotator = rotator_b * rotator_a;

                            for (i, planar_bond) in [PLANAR3_B, PLANAR3_C].into_iter().enumerate() {
                                let at = h_type_in_res_sidechain(i, parent_tir, aa, digit_map)?;
                                let Some(at) = at else { continue };
                                hydrogens.push(AtomGeneric {
                                    posit: atom.posit + rotator.rotate_vec(planar_bond) * LEN_N_H,
                                    type_in_res: Some(at),
                                    hetero: aa.is_none(),
                                    ..h_default_sc.clone()
                                });
                            }
                        }
                    },
                    2 => {
                        // Add 1 H.
                        let bond_0 = atom.posit - atoms_bonded[0].1.posit;
                        let bond_1 = atoms_bonded[1].1.posit - atom.posit;

                        let at = h_type_in_res_sidechain(0, parent_tir, aa, digit_map)?;
                        let Some(at) = at else { continue };
                        hydrogens.push(AtomGeneric {
                            posit: planar_posit(atom.posit, bond_0, bond_1, LEN_N_H),
                            type_in_res: Some(at),
                            hetero: aa.is_none(),
                            ..h_default_sc.clone()
                        });
                    }
                    _ => (),
                }
            }
            Oxygen => {
                if atoms_bonded.len() == 1 {
                    // Hydroxyl. Add a single H with tetrahedral geometry.
                    // todo: The bonds are coming out right; not sure why.
                    // todo: This segment is DRY with 2+ sections above.
                    let (bond_prev, bond_back2) =
                        match get_prev_bonds(atom, atoms, i, atoms_bonded[0]) {
                            Ok(v) => v,
                            Err(_) => {
                                eprintln!("Error: Could not find prev bonds on Hydroxyl");
                                continue;
                            }
                        };

                    let bond_prev_non_norm = atoms_bonded[0].1.posit - atom.posit;
                    // For hetero atoms, use bond length to distinguish single-bonded
                    // hydroxyl (~1.41 Å) from double-bonded carbonyl (~1.23 Å).
                    // For amino-acid residues, skip this check: carboxylate oxygens in
                    // crystal structures (ASP OD1/OD2, GLU OE1/OE2) both appear at
                    // ~1.25 Å due to resonance, so the length check would silently drop
                    // the hydroxyl O of ASH/GLH at low pH. The pH-aware digit_map already
                    // gates protonation correctly via h_type_in_res_sidechain below.
                    if aa.is_none() && bond_prev_non_norm.magnitude() < 1.30 {
                        continue;
                    }

                    let rotator_a = Quaternion::from_unit_vecs(TETRA_A, bond_prev);

                    let tetra_rotated = rotator_a.rotate_vec(unsafe { TETRA_B });
                    let dihedral = calc_dihedral_angle(bond_prev, tetra_rotated, bond_back2);

                    // Offset; don't align; avoids steric hindrence.
                    let rotator_b = Quaternion::from_axis_angle(bond_prev, -dihedral + TAU / 6.);
                    let rotator = rotator_b * rotator_a;

                    let at = h_type_in_res_sidechain(0, parent_tir, aa, digit_map)?;
                    let Some(at) = at else { continue };
                    hydrogens.push(AtomGeneric {
                        posit: atom.posit + rotator.rotate_vec(unsafe { TETRA_B }) * LEN_O_H,
                        type_in_res: Some(at),
                        hetero: aa.is_none(),
                        ..h_default_sc.clone()
                    });
                }
            }
            Sulfur => {
                // Thiol (SH): single H when SG has exactly one heavy-atom bond (to CB).
                // CYS (protonated) has HG in the digit_map; CYM (deprotonated) does not,
                // so h_type_in_res_sidechain returns None for CYM and the H is skipped.
                if atoms_bonded.len() == 1 {
                    let (bond_prev, bond_back2) =
                        match get_prev_bonds(atom, atoms, i, atoms_bonded[0]) {
                            Ok(v) => v,
                            Err(_) => {
                                eprintln!("Error: Could not find prev bonds on Thiol");
                                continue;
                            }
                        };

                    let at = h_type_in_res_sidechain(0, parent_tir, aa, digit_map)?;
                    let Some(at) = at else { continue };

                    let rotator_a = Quaternion::from_unit_vecs(TETRA_A, bond_prev);
                    let tetra_rotated = rotator_a.rotate_vec(unsafe { TETRA_B });
                    let dihedral = calc_dihedral_angle(bond_prev, tetra_rotated, bond_back2);
                    let rotator_b = Quaternion::from_axis_angle(bond_prev, -dihedral + TAU / 6.);
                    let rotator = rotator_b * rotator_a;

                    hydrogens.push(AtomGeneric {
                        posit: atom.posit + rotator.rotate_vec(unsafe { TETRA_B }) * LEN_S_H,
                        type_in_res: Some(at),
                        hetero: aa.is_none(),
                        ..h_default_sc.clone()
                    });
                }
            }
            _ => {}
        }
    }

    Ok(())
}

/// Add hydrogens to AA backbone atoms, and update the dihedral angles.
/// Returns (Dihedral, (this c', this ca).
fn handle_backbone(
    hydrogens: &mut Vec<AtomGeneric>,
    // hydrogens: &mut Vec<Atom>,
    atoms: &[&AtomGeneric],
    // atoms: &[&Atom],
    posits_sc: &[Vec3],
    prev_cp_ca: Option<(Vec3, Vec3)>,
    next_n: Option<Vec3>,
    // h_default: &Atom,
    h_default: &AtomGeneric,
    aa: &AminoAcid,
) -> Result<(Dihedral, Option<(Vec3, Vec3)>), ParamError> {
    let mut dihedral = Dihedral::default();

    // Find the positions of the backbone atoms.
    let mut n_posit = None;
    let mut c_alpha_posit = None;
    let mut c_p_posit = None;

    for atom in atoms {
        let Some(tir) = &atom.type_in_res else {
            continue;
        };

        match tir {
            AtomTypeInRes::N => {
                n_posit = Some(atom.posit);
            }
            AtomTypeInRes::CA => {
                c_alpha_posit = Some(atom.posit);
            }
            AtomTypeInRes::C => {
                c_p_posit = Some(atom.posit);
            }
            _ => (),
        }
    }

    let (Some(c_alpha_posit), Some(c_p_posit), Some(n_posit)) = (c_alpha_posit, c_p_posit, n_posit)
    else {
        eprintln!("Error: Missing backbone atoms in coords.");
        return Ok((dihedral, None));
    };

    let bond_ca_n = c_alpha_posit - n_posit;
    let bond_cp_ca = c_p_posit - c_alpha_posit;

    // Dihedral angle sequence: ca_prev - cp_prev - n - cα - cp - n_next

    // For residues after the first.
    if let Some((cp_prev, ca_prev)) = prev_cp_ca {
        let bond_n_cp_prev = n_posit - cp_prev;
        dihedral.φ = Some(calc_dihedral_angle_v2(&(
            cp_prev,
            n_posit,
            c_alpha_posit,
            c_p_posit,
        )));
        dihedral.ω = Some(calc_dihedral_angle_v2(&(
            ca_prev,
            cp_prev,
            n_posit,
            c_alpha_posit,
        )));

        if dihedral.ω.unwrap().is_nan() {
            println!("NAN: prev_cp: {cp_prev} prev_ca: {ca_prev}\n")
        }

        // Add a H to the backbone N. (Amine) Sp2/Planar.
        // Proline's N is part of a ring, so it's bonded to a C in lieu of H.
        if aa != &AminoAcid::Pro {
            hydrogens.push(AtomGeneric {
                posit: planar_posit(n_posit, bond_n_cp_prev, bond_ca_n, LEN_N_H),
                // todo "H" for N backbone always, for now at least.
                type_in_res: Some(AtomTypeInRes::H("H".to_string())),
                ..h_default.clone()
            });
        }
    }

    // For residues prior to the last.
    if let Some(n_next) = next_n {
        dihedral.ψ = Some(calc_dihedral_angle_v2(&(
            n_posit,
            c_alpha_posit,
            c_p_posit,
            n_next,
        )));
    }

    if posits_sc.is_empty() {
        // This generally means the residue is Glycine, which doesn't have a sidechain.
        // Glycine is unique, having 2 H atoms attached to its Cα. It has correspondingly
        // different HA labels. (HA2 and HA3, vice the plain HA).
        // Add 2 H in a tetrahedral config.
        let (h_0, h_1) = tetra_atoms_2(c_alpha_posit, c_p_posit, n_posit, LEN_CALPHA_H);

        // hydrogens.push(Atom {
        hydrogens.push(AtomGeneric {
            posit: h_0,
            type_in_res: Some(AtomTypeInRes::H("HA2".to_string())),
            ..h_default.clone()
        });

        // hydrogens.push(Atom {
        hydrogens.push(AtomGeneric {
            posit: h_1,
            type_in_res: Some(AtomTypeInRes::H("HA3".to_string())),
            ..h_default.clone()
        });

        return Ok((dihedral, Some((c_p_posit, c_alpha_posit))));
    }

    let mut closest = (posits_sc[0] - c_alpha_posit).magnitude();
    let mut closest_sc = posits_sc[0];

    for pos in posits_sc {
        let dist = (*pos - c_alpha_posit).magnitude();
        if dist < closest {
            closest = dist;
            closest_sc = *pos;
        }
    }
    let bond_ca_sidechain = c_alpha_posit - closest_sc;

    let posit_ha = c_alpha_posit
        + tetra_legs(
            -bond_ca_n.to_normalized(),
            bond_cp_ca.to_normalized(),
            -bond_ca_sidechain.to_normalized(),
        ) * LEN_CALPHA_H;

    hydrogens.push(AtomGeneric {
        posit: posit_ha,
        type_in_res: Some(AtomTypeInRes::H("HA".to_string())),
        ..h_default.clone()
    });

    Ok((dihedral, Some((c_p_posit, c_alpha_posit))))
}

/// todo: Rename, etc.
/// todo: Infer residue from coords instead of accepting as param?
/// Returns (dihedral angles, H atoms, (c'_pos, ca_pos)). The parameter and output carbon positions
/// are for use in calculating dihedral angles associated with other  chains.
pub fn aa_data_from_coords(
    atoms: &[&AtomGeneric],
    residues: &[ResidueGeneric],
    residue_type: &ResidueType,
    prev_cp_ca: Option<(Vec3, Vec3)>,
    next_n: Option<Vec3>,
    digit_map: &DigitMap,
) -> Result<(Dihedral, Vec<AtomGeneric>, Option<(Vec3, Vec3)>), ParamError> {
    // todo: With_capacity based on aa?

    // todo: Maybe split this into separate functions.

    let h_default = AtomGeneric {
        element: Hydrogen,
        // We update type_in_res when overriding this default, and ff_type downstream based on it, in the
        // same way we populate FF type (and partial charge) for non-H atoms.
        // role: Some(AtomRole::H_Backbone),
        // residue: Some(res_i),
        // chain: Some(chain_i),
        hetero: false,
        ..Default::default()
    };

    // todo: Populate sidechain and main angles now based on coords. (?)

    let mut hydrogens = Vec::new();

    let mut dihedral = Dihedral::default();
    let mut this_cp_ca = None;

    if let ResidueType::AminoAcid(aa) = residue_type {
        // Find the nearest sidechain atom

        // Add a H to the C alpha atom. Tetrahedral.
        // let ca_plane_normal = bond_ca_n.cross(bond_cp_ca).to_normalized();
        // todo: There are two possible settings available for the rotator; one will be taken up by
        // a sidechain carbon.
        // let rotator = Quaternion::from_axis_angle(ca_plane_normal, TETRA_ANGLE);
        // todo: Another step required using sidechain carbon?
        let mut posits_sc = Vec::new();
        for atom_sc in atoms {
            let Some(tir) = &atom_sc.type_in_res else {
                continue;
            };
            let sc = !matches!(
                tir,
                AtomTypeInRes::C | AtomTypeInRes::CA | AtomTypeInRes::N | AtomTypeInRes::O
            );

            if sc && atom_sc.element == Carbon {
                posits_sc.push(atom_sc.posit);
            }
        }

        (dihedral, this_cp_ca) = handle_backbone(
            &mut hydrogens,
            atoms,
            &posits_sc,
            prev_cp_ca,
            next_n,
            &h_default,
            aa,
        )?;
    }

    add_h_sc_het(&mut hydrogens, atoms, &h_default, residues, digit_map)?;

    Ok((dihedral, hydrogens, this_cp_ca))
}