msn_kit/
spectrum.rs

1// (c) Copyright 2021 Trent Hauck
2// All Rights Reserved
3//! A Spectrum is a set of peaks and associated metadata.
4
5use serde::{Deserialize, Serialize};
6use std::collections::HashMap;
7
8/// # Examples
9///
10/// The simplest spectrum with a single peak.
11///
12/// ```
13/// use std::collections::HashMap;
14///
15/// let s = msn_kit::spectrum::Spectrum::new(HashMap::<String, String>::new(), vec![1.0], vec![1.0]);
16/// assert_eq!(s.mz, vec![1.0]);
17/// assert_eq!(s.intensities, vec![1.0]);
18/// ```
19#[derive(Debug, PartialEq, Serialize, Deserialize)]
20pub struct Spectrum {
21    pub metadata: HashMap<String, String>,
22    pub mz: Vec<f64>,
23    pub intensities: Vec<f64>,
24}
25
26impl Spectrum {
27    /// Create a new Spectrum.
28    ///
29    /// # Arguments
30    ///
31    /// * `metadata` - The map of keys to values of the metadata.
32    /// * `mz` - The mass to charge ratio vector.
33    /// * `intensities` - The intensities vector.
34    ///
35    pub fn new(metadata: HashMap<String, String>, mz: Vec<f64>, intensities: Vec<f64>) -> Self {
36        Self {
37            metadata,
38            mz,
39            intensities,
40        }
41    }
42
43    /// Returns an empty is Spectrum.
44    ///
45    pub fn empty() -> Self {
46        Self {
47            metadata: HashMap::<String, String>::new(),
48            mz: Vec::<f64>::new(),
49            intensities: Vec::<f64>::new(),
50        }
51    }
52
53    /// Returns true if the Spectrum is empty.
54    ///
55    pub fn is_empty(&self) -> bool {
56        self.mz.is_empty() && self.intensities.is_empty() && self.metadata.is_empty()
57    }
58
59    /// Adds a key/value pair to the metadata.
60    pub fn add_metadata_field(&mut self, s: String, v: String) -> &mut Self {
61        self.metadata.insert(s, v);
62        self
63    }
64
65    /// Adds a vector of mzs.
66    pub fn add_mzs(&mut self, mz: Vec<f64>) -> &mut Self {
67        self.mz = mz;
68        self
69    }
70
71    /// Adds a vector of intensities.
72    pub fn add_intensities(&mut self, intensities: Vec<f64>) -> &mut Self {
73        self.intensities = intensities;
74        self
75    }
76}
msn_kit/spectrum.rs

msn_kit/
spectrum.rs
