Function rust_sasa::calculate_sasa

pub fn calculate_sasa(
    pdb: &PDB,
    probe_radius: Option<f32>,
    n_points: Option<usize>,
    level: SASALevel
) -> Result<SASAResult, SASACalcError>

This function calculates the SASA for a given protein. The output level can be specified with the level attribute e.g: (SASALevel::Atom,SASALevel::Residue,etc…). Probe radius and n_points can be customized if not customized will default to 1.4, and 100 respectively. If you want more fine-grained control you may want to use calculate_sasa_internal instead.

Example

use pdbtbx::StrictnessLevel;
use rust_sasa::{Atom, calculate_sasa, calculate_sasa_internal, SASALevel};
let (mut pdb, _errors) = pdbtbx::open(
            "./example.cif",
            StrictnessLevel::Medium
).unwrap();
let result = calculate_sasa(&pdb,None,None,SASALevel::Residue);