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#![allow(dead_code)]
use crate::structs::*;
use crate::transformation::*;
#[derive(Debug)]
pub struct Chain {
id: char,
residues: Vec<Residue>,
}
impl Chain {
pub fn new(id: char) -> Option<Chain> {
if !check_char(id) {
return None;
}
Some(Chain {
id,
residues: Vec::new(),
})
}
pub fn id(&self) -> char {
self.id
}
pub fn set_id(&mut self, new_id: char) -> bool {
if check_char(new_id) {
self.id = new_id;
true
} else {
false
}
}
pub fn residue_count(&self) -> usize {
self.residues.len()
}
pub fn atom_count(&self) -> usize {
self.residues().fold(0, |sum, res| res.atom_count() + sum)
}
pub fn residue(&self, index: usize) -> Option<&Residue> {
self.residues.get(index)
}
pub fn residue_mut(&mut self, index: usize) -> Option<&mut Residue> {
self.residues.get_mut(index)
}
pub fn atom(&self, index: usize) -> Option<&Atom> {
self.atoms().nth(index)
}
pub fn atom_mut(&mut self, index: usize) -> Option<&mut Atom> {
self.atoms_mut().nth(index)
}
pub fn residues(&self) -> impl DoubleEndedIterator<Item = &Residue> + '_ {
self.residues.iter()
}
pub fn residues_mut(&mut self) -> impl DoubleEndedIterator<Item = &mut Residue> + '_ {
self.residues.iter_mut()
}
pub fn atoms(&self) -> impl DoubleEndedIterator<Item = &Atom> + '_ {
self.residues.iter().flat_map(|a| a.atoms())
}
pub fn atoms_mut(&mut self) -> impl DoubleEndedIterator<Item = &mut Atom> + '_ {
self.residues.iter_mut().flat_map(|a| a.atoms_mut())
}
pub fn add_atom(
&mut self,
new_atom: Atom,
residue_serial_number: usize,
residue_name: [char; 3],
) {
let mut found = false;
let mut new_residue = Residue::new(residue_serial_number, residue_name, None)
.expect("Invalid chars in Residue creation");
let mut current_residue = &mut new_residue;
for residue in &mut self.residues {
if residue.serial_number() == residue_serial_number {
current_residue = residue;
found = true;
break;
}
}
if !found {
self.residues.push(new_residue);
current_residue = self.residues.last_mut().unwrap();
}
current_residue.add_atom(new_atom);
}
pub fn add_residue(&mut self, residue: Residue) {
self.residues.push(residue);
}
pub fn remove_atoms_by<F>(&mut self, predicate: F)
where
F: Fn(&Atom) -> bool,
{
for residue in self.residues_mut() {
residue.remove_atoms_by(&predicate);
}
}
pub fn remove_residues_by<F>(&mut self, predicate: F)
where
F: Fn(&Residue) -> bool,
{
self.residues.retain(|residue| !predicate(residue));
}
pub fn remove_residue_by_id(&mut self, index: usize) {
self.residues.remove(index);
}
pub fn remove_residue_serial_number(&mut self, serial_number: usize) -> bool {
let index = self
.residues
.iter()
.position(|a| a.serial_number() == serial_number);
if let Some(i) = index {
self.remove_residue_by_id(i);
true
} else {
false
}
}
pub fn remove_residue_id(&mut self, id: String) -> bool {
let index = self.residues.iter().position(|a| a.id() == id);
if let Some(i) = index {
self.remove_residue_by_id(i);
true
} else {
false
}
}
pub fn apply_transformation(&mut self, transformation: &TransformationMatrix) {
for atom in self.atoms_mut() {
atom.apply_transformation(transformation);
}
}
pub fn join(&mut self, other: Chain) {
self.residues.extend(other.residues);
}
}
use std::fmt;
impl fmt::Display for Chain {
fn fmt(&self, f: &mut fmt::Formatter) -> fmt::Result {
write!(
f,
"CHAIN ID:{}, Residues: {}",
self.id(),
self.residues.len()
)
}
}
impl Clone for Chain {
fn clone(&self) -> Self {
let mut chain = Chain::new(self.id).unwrap();
chain.residues = self.residues.clone();
chain
}
}
impl PartialEq for Chain {
fn eq(&self, other: &Self) -> bool {
self.id() == other.id() && self.residues == other.residues
}
}