Struct Protein 

pub struct Protein {
    pub source: PathBuf,
    pub title: String,
    pub atoms: Vec<Atom>,
    pub residues: Vec<Residue>,
    pub trace: Vec<TraceSegment>,
    pub center: Vec3,
    pub radius: f32,
    pub residue_count: usize,
    pub chains: Vec<String>,
    pub mean_b_factor: f32,
    pub is_prediction: bool,
}

Fields

source: PathBuf

title: String

atoms: Vec<Atom>

residues: Vec<Residue>

trace: Vec<TraceSegment>

center: Vec3

radius: f32

residue_count: usize

chains: Vec<String>

mean_b_factor: f32

is_prediction: bool

Implementations

impl Protein

pub fn from_path(path: impl AsRef<Path>) -> Result<Self, String>

pub fn from_pdb_str( text: &str, source: impl AsRef<Path>, ) -> Result<Self, String>

pub fn summary(&self) -> String

pub fn confidence(&self, b_factor: f32) -> f32

Returns a confidence value on the conventional 0-100 pLDDT scale. Early ESM Atlas structures store confidence in the PDB B-factor column as 0-1, while newer ESMFold outputs commonly use 0-100.

pub fn mean_confidence(&self) -> f32

Trait Implementations

impl Clone for Protein

fn clone(&self) -> Protein

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Protein

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.