microBioRust_seqmetrics/

metrics.rs

//!  The purpose of seqmetrics is to allow calculations of protein sequence parameters
//!  We define a set of amino acid getters to allow getting of the protein sequence
//!  as either the three letter code such as Trp, Phe, the full name such as alanine, glycine
//!  or the single letter code such as Y, A
//!
//!   Example function to calculate transmembrane statistics
//!
//! ```rust
//!
//! use clap::Parser;
//! use std::fs::File;
//! use microBioRust::gbk::Reader;
//! use std::io;
//! use std::collections::HashMap;
//! use microBioRust_seqmetrics::metrics::hydrophobicity;
//!
//! pub fn suggest_transmembrane_domains() -> Result<(), anyhow::Error> {
//!            let file_gbk = File::open("test_output.gbk")?;
//!            let mut reader = Reader::new(file_gbk);
//!            let mut records = reader.records();
//!            loop {  
//!                match records.next() {  
//!                    Some(Ok(mut record)) => {
//!                       //println!("next record");
//!                       //println!("Record id: {:?}", record.id);
//!                       for (k, v) in &record.cds.attributes {
//!                           match record.seq_features.get_sequence_faa(&k) {
//!                                     Some(value) => { let seq_faa = value.to_string();
//!				                      println!("{:?}", &seq_faa);
//!				                      let hydro_values = hydrophobicity(&seq_faa, 21);
//!						      let mut result = String::new();
//!						      for hydro in hydro_values {
//!						           if hydro > 1.6 {
//!						               println!("possible transmembrane region - score {}",&hydro);  
//!							       }
//!						           else {
//!						               ()
//!							   }
//!						      }
//!                                                 },
//!                                     _ => (),
//!                                     };
//!                       
//!                           }
//!                    },
//!                    Some(Err(e)) => { println!("theres an err {:?}", e); },
//!                    None => {
//!                             println!("finished iteration");
//!                             break;
//!                             },
//!                    };
//!               }
//!            return Ok(());
//!   }
//!```   
//!
//!   Example function to calculate the molecular weight of a protein sequence
//!
//!```rust
//!
//! use clap::Parser;
//! use std::fs::File;
//! use microBioRust::gbk::Reader;
//! use std::io;
//! use std::collections::HashMap;
//! use microBioRust_seqmetrics::metrics::molecular_weight;
//!
//! pub fn collect_molecular_weight() -> Result<(), anyhow::Error> {
//!            let file_gbk = File::open("test_output.gbk")?;
//!            let mut reader = Reader::new(file_gbk);
//!            let mut records = reader.records();
//!	    let mut molecular_weight_total: f64 = 0.0;
//!            loop {  
//!                match records.next() {  
//!                    Some(Ok(mut record)) => {
//!                       //println!("next record");
//!                       //println!("Record id: {:?}", record.id);
//!                      for (k, v) in &record.cds.attributes {
//!                           match record.seq_features.get_sequence_faa(&k) {
//!                                     Some(value) => {
//!                                                     let seq_faa = value.to_string();
//!				                        println!("id: {:?}", &k);
//!				                        molecular_weight_total = molecular_weight(&seq_faa);
//!                                                     println!(">{}|{}\n{}", &record.id, &k, molecular_weight_total);
//!                                                    },
//!                                     _ => (),
//!                                     };
//!                       
//!                           }
//!                    },
//!                    Some(Err(e)) => { println!("theres an err {:?}", e); },
//!                    None => {
//!                              println!("finished iteration");
//!                              break;
//!                            },
//!                    }
//!               }
//!            return Ok(());
//!   }
//!```
//!
//!   Example function to count amino acids of each protein as raw counts, see below to generate percentages per protein
//!
//!```rust
//!
//! use clap::Parser;
//! use std::fs::File;
//! use microBioRust::gbk::Reader;
//! use std::io;
//! use std::collections::HashMap;
//! use microBioRust_seqmetrics::metrics::amino_counts;
//!
//! pub fn count_aminos() -> Result<(), anyhow::Error> {
//!            let file_gbk = File::open("test_output.gbk")?;
//!            let mut reader = Reader::new(file_gbk);
//!            let mut records = reader.records();
//!	    let mut results: HashMap<char, u64> = HashMap::new();
//!            loop {  
//!                match records.next() {  
//!                   Some(Ok(mut record)) => {
//!                       //println!("next record");
//!                       //println!("Record id: {:?}", record.id);
//!                       for (k, v) in &record.cds.attributes {
//!                           match record.seq_features.get_sequence_faa(&k) {
//!                                     Some(value) => { let seq_faa = value.to_string();
//!				                      println!("id: {:?}", &k);
//!				                      results = amino_counts(&seq_faa);
//!                                                      println!(">{}|{}\n{:?}", &record.id, &k, results);
//!                                                      },
//!                                     _ => (),
//!                                     };
//!                       
//!                           }
//!                    },
//!                    Some(Err(e)) => { println!("theres an err {:?}", e); },
//!                    None => {
//!                             println!("finished iteration");
//!                             break;
//!                             },
//!                    }
//!               }
//!            return Ok(());
//!   }
//!```
//!  Example function to calculate and print out the aromaticity of each protein
//!
//!```rust
//! use clap::Parser;
//! use std::fs::File;
//! use microBioRust::gbk::Reader;
//! use std::io;
//! use std::collections::HashMap;
//! use microBioRust_seqmetrics::metrics::amino_percentage;
//!
//! pub fn aromaticity() -> Result<(), anyhow::Error> {
//!        // calculated as in biopython with aromaticity according to Lobry, 1994 as the relative freq of Phe+Trp+Tyr
//!        let file_gbk = File::open("test_output.gbk")?;
//!	let mut reader = Reader::new(file_gbk);
//!	let mut records = reader.records();
//!	let mut results: HashMap<char, f64> = HashMap::new();
//!	loop {
//!	   match records.next() {
//!	      Some(Ok(mut record)) => {
//!	          for (k, v) in &record.cds.attributes {
//!		     match record.seq_features.get_sequence_faa(&k) {
//!		         Some(value) => {  let seq_faa = value.to_string();
//!			                   results = amino_percentage(&seq_faa);
//!					   let aromatic_aas = vec!['Y','W','F'];
//!					   let aromaticity: f64 = aromatic_aas.iter()
//!					       .filter_map(|&amino| results.get(&amino))
//!					       .map(|&perc| perc / 100.0)
//!					       .sum();
//!					   println!("aromaticity for {} {} is {}",&record.id, &k, &aromaticity);
//!					  },
//!			_ => (),
//!			};
//!		   }
//!	         },
//!	    Some(Err(e)) => { println!("theres an error {:?}", e); },
//!	    None => {
//!                   println!("finished iteration");
//!	              break;
//!		    },
//!	    }
//!       }
//!      return Ok(());
//!   }
//!```


use std::collections::HashMap;
use std::fs::File;
use microBioRust::gbk::Reader;

// Define a macro to generate the getters for each amino acid
macro_rules! amino_acid_getters {
    ($struct_name:ident, $( ($field:ident, $full_name:ident, $three_letter:ident, $single_letter:ident) ),* ) => {
        impl $struct_name {
            $(
	        // Capital full name getter
		fn $field(&self) -> f64 {
		   self.$field
		}
                // Full name getter
                fn $full_name(&self) -> f64 {
                    self.$field
                }
                // Three-letter code getter
                fn $three_letter(&self) -> f64 {
                    self.$field
                }
                // Single-letter code getter
                fn $single_letter(&self) -> f64 {
                    self.$field
                }
            )*
        }
    };
}


pub struct MolWeights {
    Alanine: f64,
    Arginine: f64,
    Asparagine: f64,
    Aspartate: f64,
    Cysteine: f64,
    Glutamate: f64,
    Glutamine: f64,
    Glycine: f64,
    Histidine: f64,
    Isoleucine: f64,
    Leucine: f64,
    Lysine: f64,
    Methionine: f64,
    Phenylalanine: f64,
    Proline: f64,
    Serine: f64,
    Threonine: f64,
    Tryptophan: f64,
    Tyrosine: f64,
    Valine: f64,
}

impl MolWeights {
    fn new() -> Self {
       Self {
              //masses from NIST chemistry webbook US Dept of commerce
              Alanine: 89.0932, //C3H7NO2
              Arginine: 174.2010, //C6H14N4O2
              Asparagine: 132.1179, //C4H8N2O3
              Aspartate: 133.1027, //C4H7NO4
              Cysteine: 121.158, //C3H7NO2S
              Glutamate: 147.1293, //C5H9NO4
              Glutamine: 146.1445, //C5H10N2O3
              Glycine: 75.0666, //C2H5NO2
              Histidine: 155.1546, //C6H9N3O2
              Isoleucine: 131.1729, //C6H13NO2
	      Leucine: 131.1729, //C6H13NO2
              Lysine: 146.1876, //C6H14N2O2
              Methionine: 149.211, //C5H11NO2S
              Phenylalanine: 165.1891, //C9H11NO2
              Proline: 115.1305, //C5H9NO2
              Serine: 105.0926, //C3H7NO2
              Threonine: 119.1192, //C4H9NO3
              Tryptophan: 204.2252, //C11H12N2O2
              Tyrosine: 181.1885, //C9H11NO3
              Valine: 117.1463, //C5H11NO2
             }
      }
}

#[allow(non_snake_case)]
pub fn molecular_weight(protein_seq: &str) -> f64 {
    let amino_weights: MolWeights = MolWeights::new();
    amino_acid_getters!(MolWeights,
             (Alanine, alanine, Ala, A),
             (Arginine, arginine, Arg, R),
             (Asparagine, asparagine, Asn, N),
             (Aspartate, aspartate, Asp, D),
             (Cysteine, cysteine, Cys, C),
             (Glutamine, glutamine, Gln, Q),
             (Glutamate, glutamate, Glu, E),
             (Glycine, glycine, Gly, G),
             (Histidine, histidine, His, H),
             (Isoleucine, isoleucine, Ile, I),
             (Leucine, leucine, Leu, L),
             (Lysine, lysine, Lys, K),
             (Methionine, methionine, Met, M),
             (Phenylalanine, phenylalanine, Phe, F),
             (Proline, proline, Pro, P),
             (Serine, serine, Ser, S),
             (Threonine, threonine, Thr, T),
             (Tryptophan, trytophan, Trp, W),
             (Tyrosine, tyrosine, Tyr, Y),
             (Valine, valine, Val, V)
             );
    let mut total_weight = 0.0;
    for ch in protein_seq.chars() {
       match ch {
           'A' => total_weight += amino_weights.A(),
	   'R' => total_weight += amino_weights.R(),
	   'N' => total_weight += amino_weights.N(),
	   'D' => total_weight += amino_weights.D(),
	   'C' => total_weight += amino_weights.C(),
	   'Q' => total_weight += amino_weights.Q(),
	   'E' => total_weight += amino_weights.E(),
	   'G' => total_weight += amino_weights.G(),
	   'H' => total_weight += amino_weights.H(),
	   'I' => total_weight += amino_weights.I(),
	   'L' => total_weight += amino_weights.L(),
	   'K' => total_weight += amino_weights.K(),
	   'M' => total_weight += amino_weights.M(),
	   'F' => total_weight += amino_weights.F(),
	   'P' => total_weight += amino_weights.P(),
	   'S' => total_weight += amino_weights.S(),
	   'T' => total_weight += amino_weights.T(),
	   'W' => total_weight += amino_weights.W(),
	   'Y' => total_weight += amino_weights.Y(),
	   'V' => total_weight += amino_weights.V(),
	   _ => continue,
	   }
      }
   let result_weight = total_weight - ((protein_seq.len() - 1) as f64 * 18.02);
   result_weight
}

pub struct Hydrophobicity {
    Alanine: f64,
    Arginine: f64,
    Asparagine: f64,
    Aspartate: f64,
    Cysteine: f64,
    Glutamate: f64,
    Glutamine: f64,
    Glycine: f64,
    Histidine: f64,
    Isoleucine: f64,
    Leucine: f64,
    Lysine: f64,
    Methionine: f64,
    Phenylalanine: f64,
    Proline: f64,
    Serine: f64,
    Threonine: f64,
    Tryptophan: f64,
    Tyrosine: f64,
    Valine: f64,
}

impl Hydrophobicity {
    fn new_KD() -> Self {
       Self {
              //Kyte-Doolittle values from the Qiagen resources website
              Alanine: 1.80, 
              Arginine: -4.50, 
              Asparagine: -3.50, 
              Aspartate: -3.50, 
              Cysteine: 2.50, 
              Glutamate: -3.50, 
              Glutamine: -3.50, 
              Glycine: -0.40, 
              Histidine: -3.20, 
              Isoleucine: 4.50, 
	      Leucine: 3.80, 
              Lysine: -3.90, 
              Methionine: 1.90, 
              Phenylalanine: 2.80, 
              Proline: -1.60, 
              Serine: -0.80, 
              Threonine: -0.70,
              Tryptophan: -0.90, 
              Tyrosine: -1.30, 
              Valine: 4.20, 
             }
      }
}

#[allow(non_snake_case)]
pub fn hydrophobicity(protein_seq: &str, window_size: usize) -> Vec<f64> {
    let mut hydrophobicity: Hydrophobicity = Hydrophobicity::new_KD();
    let mut total_hydrophobicity: Vec<f64> = Vec::new();
    let mut window_values: f64 = 0.0;
    amino_acid_getters!(Hydrophobicity,
             (Alanine, alanine, Ala, A),
             (Arginine, arginine, Arg, R),
             (Asparagine, asparagine, Asn, N),
             (Aspartate, aspartate, Asp, D),
             (Cysteine, cysteine, Cys, C),
             (Glutamine, glutamine, Gln, Q),
             (Glutamate, glutamate, Glu, E),
             (Glycine, glycine, Gly, G),
             (Histidine, histidine, His, H),
             (Isoleucine, isoleucine, Ile, I),
             (Leucine, leucine, Leu, L),
             (Lysine, lysine, Lys, K),
             (Methionine, methionine, Met, M),
             (Phenylalanine, phenylalanine, Phe, F),
             (Proline, proline, Pro, P),
             (Serine, serine, Ser, S),
             (Threonine, threonine, Thr, T),
             (Tryptophan, trytophan, Trp, W),
             (Tyrosine, tyrosine, Tyr, Y),
             (Valine, valine, Val, V)
             );
    let mut windows: Vec<String> = protein_seq
           .chars()
	   .collect::<Vec<_>>()
	   .windows(window_size)
	   .map(|window| window.iter().collect())
	   .collect();
    for (index, window) in windows.iter().enumerate() {
       for ch in window.chars() {
           match ch {
               'A' => window_values += hydrophobicity.A(),
	       'R' => window_values += hydrophobicity.R(),
	       'N' => window_values += hydrophobicity.N(),
	       'D' => window_values += hydrophobicity.D(),
	       'C' => window_values += hydrophobicity.C(),
	       'Q' => window_values += hydrophobicity.Q(),
	       'E' => window_values += hydrophobicity.E(),
	       'G' => window_values += hydrophobicity.G(),
	       'H' => window_values += hydrophobicity.H(),
	       'I' => window_values += hydrophobicity.I(),
	       'L' => window_values += hydrophobicity.L(),
	       'K' => window_values += hydrophobicity.K(),
	       'M' => window_values += hydrophobicity.M(),
	       'F' => window_values += hydrophobicity.F(),
	       'P' => window_values += hydrophobicity.P(),
	       'S' => window_values += hydrophobicity.S(),
	       'T' => window_values += hydrophobicity.T(),
	       'W' => window_values += hydrophobicity.W(),
	       'Y' => window_values += hydrophobicity.Y(),
	       'V' => window_values += hydrophobicity.V(),
	        _ => continue,
	        }
          }
         total_hydrophobicity.push(window_values);
      }
   total_hydrophobicity
}


pub fn amino_counts(protein_seq: &str) -> HashMap<char, u64> {
    let mut counts: HashMap<char, u64> = HashMap::new();
    for c in protein_seq.chars() {
       *counts.entry(c).or_insert(0) +=1;
       }
    counts
}

pub fn amino_percentage(protein_seq: &str) -> HashMap<char, f64> {
    let mut percentages: HashMap<char, f64> = HashMap::new();
    let counts = amino_counts(protein_seq);
    let seq_len: f64 = (protein_seq.len() as f64) as f64;
    percentages = counts.iter().map(|(k, &value)| {
        let percentage = (value as f64 / seq_len) * 100.0;
	(k.clone(), percentage)
	}).collect();
    percentages
}
       

    
#[cfg(test)]
mod tests {
    use super::*;

   #[test]
   pub fn suggest_transmembrane_domains() -> Result<(), anyhow::Error> {
            let file_gbk = File::open("test_output.gbk")?;
            let mut reader = Reader::new(file_gbk);
            let mut records = reader.records();
            loop {  
                match records.next() {  
                    Some(Ok(mut record)) => {
                       //println!("next record");
                       //println!("Record id: {:?}", record.id);
                       for (k, v) in &record.cds.attributes {
                           match record.seq_features.get_sequence_faa(&k) {
                                     Some(value) => { let seq_faa = value.to_string();
				                      println!("{:?}", &seq_faa);
				                      let hydro_values = hydrophobicity(&seq_faa, 21);
						      let mut result = String::new();
						      for hydro in hydro_values {
						           if hydro > 1.6 {
						               println!("possible transmembrane region - score {}",&hydro);  
							       }
						           else {
						               ()
							   }
						      }
                                                  },
                                     _ => (),
                                     };
                       
                           }
                    },
                    Some(Err(e)) => { println!("theres an err {:?}", e); },
                    None => {
                       println!("finished iteration");
                             break; },
                    }
               }
            return Ok(());
   }
   
   #[test]
   pub fn collect_molecular_weight() -> Result<(), anyhow::Error> {
            let file_gbk = File::open("test_output.gbk")?;
            let mut reader = Reader::new(file_gbk);
            let mut records = reader.records();
	    let mut molecular_weight_total: f64 = 0.0;
            loop {  
                match records.next() {  
                    Some(Ok(mut record)) => {
                       //println!("next record");
                       //println!("Record id: {:?}", record.id);
                       for (k, v) in &record.cds.attributes {
                           match record.seq_features.get_sequence_faa(&k) {
                                     Some(value) => { let seq_faa = value.to_string();
				                      println!("id: {:?}", &k);
				                      molecular_weight_total = molecular_weight(&seq_faa);
                                                      println!(">{}|{}\n{}", &record.id, &k, molecular_weight_total);
                                                      },
                                     _ => (),
                                     };
                       
                           }
                    },
                    Some(Err(e)) => { println!("theres an err {:?}", e); },
                    None => {
                       println!("finished iteration");
                             break; },
                    }
               }
            return Ok(());
   }

   #[test]
   pub fn count_aminos() -> Result<(), anyhow::Error> {
            let file_gbk = File::open("test_output.gbk")?;
            let mut reader = Reader::new(file_gbk);
            let mut records = reader.records();
	    let mut results: HashMap<char, u64> = HashMap::new();
            loop {  
                match records.next() {  
                    Some(Ok(mut record)) => {
                       //println!("next record");
                       //println!("Record id: {:?}", record.id);
                       for (k, v) in &record.cds.attributes {
                           match record.seq_features.get_sequence_faa(&k) {
                                     Some(value) => { let seq_faa = value.to_string();
				                      println!("id: {:?}", &k);
				                      results = amino_counts(&seq_faa);
                                                      println!(">{}|{}\n{:?}", &record.id, &k, results);
                                                      },
                                     _ => (),
                                     };
                       
                           }
                    },
                    Some(Err(e)) => { println!("theres an err {:?}", e); },
                    None => {
                       println!("finished iteration");
                             break; },
                    }
               }
            return Ok(());
   }
   
   #[test]
   pub fn aromaticity() -> Result<(), anyhow::Error> {
        // calculated as in biopython with aromaticity according to Lobry, 1994 as the relative freq of Phe+Trp+Tyr
        let file_gbk = File::open("test_output.gbk")?;
	let mut reader = Reader::new(file_gbk);
	let mut records = reader.records();
	let mut results: HashMap<char, f64> = HashMap::new();
	loop {
	   match records.next() {
	      Some(Ok(mut record)) => {
	          for (k, v) in &record.cds.attributes {
		     match record.seq_features.get_sequence_faa(&k) {
		         Some(value) => {  let seq_faa = value.to_string();
			                   results = amino_percentage(&seq_faa);
					   let aromatic_aas = vec!['Y','W','F'];
					   let aromaticity: f64 = aromatic_aas.iter()
					       .filter_map(|&amino| results.get(&amino))
					       .map(|&perc| perc / 100.0)
					       .sum();
					   println!("aromaticity for {} {} is {}",&record.id, &k, &aromaticity);
					  },
			_ => (),
			};
		   }
	         },
	    Some(Err(e)) => { println!("theres an error {:?}", e); },
	    None => { println!("finished iteration");
	              break;
		    },
	    }
       }
      return Ok(());
   }
}