diff --git a/src/lib.rs b/src/lib.rs index cb9433d..ff9ade0 100644 --- a/src/lib.rs +++ b/src/lib.rs @@ -37,15 +37,21 @@ pub enum SASALevel { #[derive(Debug, PartialEq)] pub struct ChainResult { + /// Chain name pub name: String, + /// Chain SASA value pub value: f32, } #[derive(Debug, PartialEq)] pub struct ResidueResult { + /// Residue serial number pub serial_number: isize, + /// SASA value for residue pub value: f32, + //// The name of the residue. Format: {Chain ID}_{Name}_{Serial Number} pub name: String, + /// Wether the residue is polar pub is_polar: bool, } @@ -353,7 +359,7 @@ pub fn calculate_sasa( serial_number: residue.serial_number(), value: sum, is_polar: POLAR_AMINO_ACIDS.contains(&name), - name: format!("{}-{}-{}", chain.id(), name, residue.serial_number()), + name: format!("{}_{}_{}", chain.id(), name, residue.serial_number()), }) } }