Update to timsrust 0.3.0

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "ms2rescore-rs"
-version = "0.2.0"
+version = "0.2.1"
 edition = "2021"
 
 # See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
@@ -11,4 +11,4 @@ crate-type = ["cdylib"]
 [dependencies]
 pyo3 = "0.20.0"
 mzdata = "0.20.0"
-timsrust = "0.2.4"
+timsrust = "0.3.0"

src/parse_timsrust.rs

@@ -3,20 +3,20 @@ use std::collections::HashMap;
 use crate::ms2_spectrum::MS2Spectrum;
 use crate::precursor::Precursor;
 
-impl From<timsrust::Precursor> for Precursor {
- fn from(precursor: timsrust::Precursor) -> Self {
+impl From<timsrust::ms_data::Precursor> for Precursor {
+ fn from(precursor: timsrust::ms_data::Precursor) -> Self {
  Precursor {
  mz: precursor.mz,
  rt: precursor.rt,
  im: precursor.im,
- charge: precursor.charge,
- intensity: precursor.intensity,
+ charge: precursor.charge.unwrap_or(0),
+ intensity: precursor.intensity.unwrap_or(0.0),
  }
  }
 }
 
-impl From<timsrust::Spectrum> for MS2Spectrum {
- fn from(spectrum: timsrust::Spectrum) -> Self {
+impl From<timsrust::ms_data::Spectrum> for MS2Spectrum {
+ fn from(spectrum: timsrust::ms_data::Spectrum) -> Self {
  MS2Spectrum::new(
  spectrum.index.to_string(),
  spectrum.mz_values.iter().map(|mz| *mz as f32).collect(),
@@ -25,10 +25,7 @@ impl From<timsrust::Spectrum> for MS2Spectrum {
  .iter()
  .map(|intensity| *intensity as f32)
  .collect(),
- match spectrum.precursor {
- timsrust::QuadrupoleEvent::Precursor(precursor) => Some(Precursor::from(precursor)),
- _ => None,
- },
+ Some(Precursor::from(spectrum.precursor)),
  )
  }
 }
@@ -46,13 +43,13 @@ pub fn parse_precursor_info(
  .filter(|spectrum| {
  matches!(
  spectrum.precursor,
- timsrust::QuadrupoleEvent::Precursor { .. }
+ timsrust::ms_data::Precursor { .. }
  )
  })
  .map(|spectrum| {
  (
  spectrum.index.to_string(),
- Precursor::from(spectrum.precursor.unwrap_as_precursor()),
+ Precursor::from(spectrum.precursor),
  )
  })
  .collect::<HashMap<String, Precursor>>())

tests/test_lib.py

@@ -26,7 +26,7 @@ def test_get_precursor_info_bruker_tdf():
  assert precursor.charge == 2
  assert precursor.intensity == 10
  assert precursor.rt == pytest.approx(0.4, 0.001)
- assert precursor.im == 1.4989212513484358
+ assert precursor.im == 1.25
 
 
 def test_get_precursor_info_bruker_minitdf():