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use std::io::Write;
use crate::io::Format;
use crate::spectrum::Spectrum;
#[derive(Debug)]
pub struct MGFReader<A> {
reader: A,
}
impl<R> MGFReader<std::io::BufReader<R>>
where
R: std::io::Read,
{
pub fn new(reader: R) -> Self {
Self {
reader: std::io::BufReader::new(reader),
}
}
}
impl<R> MGFReader<R>
where
R: std::io::BufRead,
{
pub fn spectra(self) -> Records<R> {
Records { reader: self }
}
pub fn read(&mut self, s: &mut Spectrum) -> std::io::Result<()> {
let mut line = String::new();
s.metadata.clear();
s.mz.clear();
s.intensities.clear();
self.reader.read_line(&mut line)?;
if line.is_empty() {
return Ok(());
};
loop {
if line == "\n" {
line.clear();
self.reader.read_line(&mut line)?;
continue;
}
if line.is_empty() {
return Ok(());
}
if line == "BEGIN IONS\n" {
line.clear();
break;
}
if line != "BEGIN IONS\n" {
return Err(std::io::Error::new(
std::io::ErrorKind::Other,
format!("Expected 'BEGIN IONS' to start, got {}", line),
));
}
}
loop {
self.reader.read_line(&mut line)?;
if line == "END IONS\n" {
break;
}
if line.contains('=') {
if let Some((k, v)) = line.trim().split_once("=") {
s.metadata.insert(String::from(k), String::from(v));
} else {
return Err(std::io::Error::new(
std::io::ErrorKind::Other,
"Could parse key value metadata.",
));
}
line.clear();
} else if line.contains('\t') {
if let Some((raw_mz, raw_intensity)) = line.trim().split_once("\t") {
let new_mz: f64 = raw_mz.parse().unwrap();
let new_intensity: f64 = raw_intensity.parse().unwrap();
s.mz.push(new_mz);
s.intensities.push(new_intensity);
} else {
return Err(std::io::Error::new(std::io::ErrorKind::Other, "Vectors"));
}
line.clear();
} else {
return Err(std::io::Error::new(
std::io::ErrorKind::Other,
format!("Error parsing data: {}", line),
));
}
}
Ok(())
}
}
#[derive(Debug)]
pub struct MGFWriter<W: Write> {
writer: std::io::BufWriter<W>,
output_format: Format,
}
impl<W: Write> MGFWriter<W> {
pub fn new(writer: W, output_format: Format) -> Self {
MGFWriter {
writer: std::io::BufWriter::new(writer),
output_format,
}
}
pub fn write(&mut self, spectrum: Spectrum) -> std::io::Result<()> {
match self.output_format {
Format::Mgf => self.write_mgf(spectrum),
Format::Json => self.write_json(spectrum),
}
}
pub fn write_json(&mut self, spectrum: Spectrum) -> std::io::Result<()> {
let result = serde_json::to_writer(&mut self.writer, &spectrum);
self.writer.write_all(b"\n")?;
match result {
Ok(_) => Ok(()),
Err(_) => Err(std::io::Error::new(
std::io::ErrorKind::Other,
"Error writing json for spectrum.",
)),
}
}
pub fn write_mgf(&mut self, spectrum: Spectrum) -> std::io::Result<()> {
self.writer.write_all(b"BEGIN IONS\n")?;
for (k, v) in spectrum.metadata.iter() {
let metadata = format!("{}={}\n", k, v);
self.writer.write_all(metadata.as_bytes())?;
}
let mz_iter = spectrum.mz.iter();
let intensities_iter = spectrum.intensities.iter();
for (m, i) in mz_iter.zip(intensities_iter) {
let line = format!("{}\t{}\n", m, i);
self.writer.write_all(line.as_bytes())?;
}
self.writer.write_all(b"END IONS\n")?;
Ok(())
}
}
pub struct Records<R>
where
R: std::io::BufRead,
{
reader: MGFReader<R>,
}
impl<R> Iterator for Records<R>
where
R: std::io::BufRead,
{
type Item = std::io::Result<Spectrum>;
fn next(&mut self) -> Option<Self::Item> {
let mut record = Spectrum::empty();
let resp = self.reader.read(&mut record);
match resp {
Ok(()) if record.is_empty() => None,
Ok(()) => Some(Ok(record)),
Err(e) => Some(Err(std::io::Error::new(std::io::ErrorKind::Other, e))),
}
}
}
#[cfg(test)]
mod tests {
use super::*;
const MGF_FILE_SIMPLE: &[u8] = b"BEGIN IONS
PEPMASS=898.727
SCANS=1
13.00 1.0
14.00 1.0
END IONS
BEGIN IONS
PEPMASS=898.727
SCANS=1
END IONS
BEGIN IONS
13.00 1.0
END IONS
";
const SPECTRUM_SIMPLE: &str = r#"
[
{
"metadata": {"PEPMASS": "898.727", "SCANS": "1"},
"mz": [13.0, 14.0],
"intensities": [1.0, 1.0]
},
{
"metadata": {"PEPMASS": "898.727", "SCANS": "1"},
"mz": [],
"intensities": []
},
{
"metadata": {},
"mz": [13.0],
"intensities": [1.0]
}
]
"#;
#[test]
fn test_reader() {
let test_s: Vec<Spectrum> = serde_json::from_str(SPECTRUM_SIMPLE).unwrap();
let reader = MGFReader::new(MGF_FILE_SIMPLE);
let spectra = reader.spectra();
let filter_s: Vec<Spectrum> = spectra.map(|s| s.unwrap()).collect();
assert_eq!(test_s, filter_s);
}
}