Bump rust-sasa from 0.2.4 to 0.3.1 (#77)

* Bump rust-sasa from 0.2.4 to 0.3.1

Bumps [rust-sasa](https://github.com/maxall41/RustSASA) from 0.2.4 to 0.3.1.
- [Release notes](https://github.com/maxall41/RustSASA/releases)
- [Changelog](https://github.com/maxall41/RustSASA/blob/main/CHANGELOG.md)
- [Commits](https://github.com/maxall41/RustSASA/commits/v0.3.1)

---
updated-dependencies:
- dependency-name: rust-sasa
  dependency-version: 0.3.1
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>

* update `calculate_sasa`

* tweak test

---------

Signed-off-by: dependabot[bot] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Co-authored-by: Rodrigo V. Honorato <[email protected]>

Author: dependabot[bot]

Cargo.lock

@@ -25,7 +25,7 @@ name = "haddock-restraints"
 path = "src/main.rs"
 
 [dependencies]
-rust-sasa = "0.2"
+rust-sasa = "0.3"
 serde = { version = "1.0", features = ["derive"] }
 serde_json = "1.0"
 pdbtbx = "0.12"

Cargo.toml

@@ -848,7 +848,7 @@ mod tests {
         let expected_passive = [
             938, 965, 953, 944, 933, 958, 966, 972, 931, 936, 961, 929, 943, 954, 932, 945, 942,
             957, 955, 947, 940, 941, 937, 964, 970, 930, 969, 968, 950, 952, 959, 971, 967, 956,
-            946, 960, 962, 935, 948, 951, 934,
+            946, 960, 962, 935, 948, 951, 934, 939,
         ];
 
         assert_eq!(

src/core/interactor.rs

@@ -1,6 +1,5 @@
 use pdbtbx::{Atom, Residue};
-use rust_sasa::calculate_sasa as calculate_rust_sasa;
-use rust_sasa::{SASALevel, SASAResult};
+use rust_sasa::options::{AtomLevel, SASAOptions};
 use std::process;
 
 /// Represents an atom with additional solvent accessible surface area (SASA) information.
@@ -120,14 +119,16 @@ pub fn calculate_sasa(mut pdbtbx_struct: pdbtbx::PDB) -> Vec<ExtendedRes> {
     // ================================================================================
     // Calculate the SASA of each atom
 
-    let result = calculate_rust_sasa(&pdbtbx_struct, None, None, SASALevel::Atom).unwrap();
+    let options = SASAOptions::<AtomLevel>::new()
+        .with_probe_radius(1.4)
+        .with_n_points(100);
 
-    let atom_sasa: Vec<f64> = if let SASAResult::Atom(sasa_vec) = result {
-        // Convert Vec<f32> to Vec<f64>
-        sasa_vec.into_iter().map(|x| x as f64).collect()
-    } else {
-        panic!("Unexpected result type: expected Atom variant");
-    };
+    let atom_sasa = options
+        .process(&pdbtbx_struct)
+        .unwrap()
+        .into_iter()
+        .map(f64::from)
+        .collect::<Vec<f64>>();
 
     // Create a vector of ExtendedAtoms containing the SASA of each atom
     let mut extended_atoms: Vec<ExtendedAtom> = Vec::new();