Struct BioMetadata 

pub struct BioMetadata {
    pub atom_info: Vec<AtomResidueInfo>,
    pub target_ph: Option<f64>,
}

Collection of biological metadata for all atoms in a system.

Stores per-atom biological annotations in a vector that parallels the atom indices in a System. Each entry provides PDB/mmCIF-style information about the atom’s residue context.

Examples

use dreid_forge::{AtomResidueInfo, BioMetadata, ResidueCategory, ResiduePosition};

let mut metadata = BioMetadata::with_capacity(100);

let info = AtomResidueInfo::builder("N", "ALA", 1, "A")
    .category(ResidueCategory::Standard)
    .position(ResiduePosition::NTerminal)
    .build();

metadata.atom_info.push(info);
assert_eq!(metadata.atom_info.len(), 1);

// Set target pH for charge assignment
metadata.target_ph = Some(7.0);

Fields

atom_info: Vec<AtomResidueInfo>

Per-atom biological annotations, indexed by atom order.

target_ph: Option<f64>

Target pH for protonation state determination.

Implementations

impl BioMetadata

pub fn new() -> Self

Creates an empty BioMetadata container.

pub fn with_capacity(capacity: usize) -> Self

Creates a BioMetadata with pre-allocated capacity.

Arguments

• capacity — Number of atoms to pre-allocate space for

pub fn effective_ph(&self) -> f64

Returns the target pH, defaulting to physiological pH (7.4) if not set.

Trait Implementations

impl Clone for BioMetadata

fn clone(&self) -> BioMetadata

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BioMetadata

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

Formats the value using the given formatter.

impl Default for BioMetadata

fn default() -> BioMetadata

Returns the “default value” for a type.

impl PartialEq for BioMetadata

fn eq(&self, other: &Self) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Eq for BioMetadata