diff --git a/src/domain_converters/frame_to_rt.rs b/src/domain_converters/frame_to_rt.rs index 5c83388..eb7d1d1 100644 --- a/src/domain_converters/frame_to_rt.rs +++ b/src/domain_converters/frame_to_rt.rs @@ -1,5 +1,5 @@ /// A converter from Frame -> retention time. -#[derive(Debug, Clone)] +#[derive(Debug, Default, Clone, PartialEq)] pub struct Frame2RtConverter { rt_values: Vec, } diff --git a/src/domain_converters/scan_to_im.rs b/src/domain_converters/scan_to_im.rs index 68339f4..e7390ff 100644 --- a/src/domain_converters/scan_to_im.rs +++ b/src/domain_converters/scan_to_im.rs @@ -1,5 +1,5 @@ /// A converter from Scan -> (inversed) ion mobility. -#[derive(Debug, Clone)] +#[derive(Debug, Default, Clone, Copy, PartialEq)] pub struct Scan2ImConverter { scan_intercept: f64, scan_slope: f64, diff --git a/src/domain_converters/tof_to_mz.rs b/src/domain_converters/tof_to_mz.rs index e23ac18..c9a3abc 100644 --- a/src/domain_converters/tof_to_mz.rs +++ b/src/domain_converters/tof_to_mz.rs @@ -1,7 +1,7 @@ use linreg::linear_regression; /// A converter from TOF -> m/z. -#[derive(Debug, Clone)] +#[derive(Debug, Default, Clone, Copy, PartialEq)] pub struct Tof2MzConverter { tof_intercept: f64, tof_slope: f64, @@ -22,7 +22,7 @@ impl Tof2MzConverter { } } - pub fn from_pairs(data: &Vec<(f64, u32)>) -> Self { + pub fn regress_from_pairs(data: &Vec<(f64, u32)>) -> Self { let x: Vec = data.iter().map(|(_, x_val)| *x_val).collect(); let y: Vec = data.iter().map(|(y_val, _)| (*y_val).sqrt()).collect(); diff --git a/src/io/readers/spectrum_reader/tdf.rs b/src/io/readers/spectrum_reader/tdf.rs index fe1cbcc..58ffcd6 100644 --- a/src/io/readers/spectrum_reader/tdf.rs +++ b/src/io/readers/spectrum_reader/tdf.rs @@ -98,7 +98,7 @@ impl SpectrumReaderTrait for TDFSpectrumReader { acc }); if hits.len() >= 2 { - self.mz_reader = Tof2MzConverter::from_pairs(&hits); + self.mz_reader = Tof2MzConverter::regress_from_pairs(&hits); } } }