Struct AmberMask 

pub struct AmberMask {
    pub residues: Vec<usize>,
    pub atom_names: Vec<String>,
}

A parsed AMBER atom mask selector.

AMBER masks use a simplified selection language:

• :1-10 → residues 1 through 10
• @CA → atom named CA
• :1-10@CA → atom CA in residues 1-10
• @C,CA,N → atoms C, CA, or N

Fields

residues: Vec<usize>

Residue selection (list of residue numbers, 1-based).

atom_names: Vec<String>

Atom name selection (empty = all atoms).

Implementations

impl AmberMask

pub fn parse(mask: &str) -> Result<Self, String>

Parse an AMBER mask string.

Supported forms:

• :N – single residue N
• :N-M – residue range N to M
• :N,M – residues N and M
• @name – single atom name
• @n1,n2 – multiple atom names
• :N-M@name – combined residue + atom

Returns Err if the mask cannot be parsed.

pub fn matches_residue(&self, res_num: usize) -> bool

Whether a residue number (1-based) is selected by this mask.

pub fn matches_atom(&self, atom_name: &str) -> bool

Whether an atom name is selected by this mask.

pub fn matches(&self, res_num: usize, atom_name: &str) -> bool

Whether a given (residue_num, atom_name) pair is selected.

Trait Implementations

impl Clone for AmberMask

fn clone(&self) -> AmberMask

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AmberMask

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

Formats the value using the given formatter.

impl PartialEq for AmberMask

fn eq(&self, other: &AmberMask) -> 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 StructuralPartialEq for AmberMask