Struct ResidueTable 

pub struct ResidueTable { /* private fields */ }

The residues of a structure.

Implementations

impl ResidueTable

pub fn len(&self) -> usize

The number of residues.

pub fn is_empty(&self) -> bool

Returns true when the structure has no residues.

pub fn push( &mut self, record: ResidueRecord, atoms: Range<u32>, ) -> Result<ResidueIndex, TableError>

Appends a residue covering a range of atoms.

Errors

Returns TableError for a reversed range or exhausted index space.

pub fn set_atoms( &mut self, residue: ResidueIndex, atoms: Range<u32>, ) -> Result<(), TableError>

Replaces the atoms a residue covers.

A reader that discovers a residue’s extent only after reading its last atom needs this; nothing else should reach for it, because moving a residue’s atoms without moving its neighbours’ breaks the tiling.

Errors

Returns TableError for a reversed range or absent residue index.

pub fn atoms(&self, residue: ResidueIndex) -> Option<Range<u32>>

The atoms this residue contains.

pub fn label_comp_id(&self, residue: ResidueIndex) -> Option<SymbolId>

The normalised component code.

pub fn auth_comp_id(&self, residue: ResidueIndex) -> Option<SymbolId>

The depositor’s component code, if the file carried one.

pub fn label_seq_id(&self, residue: ResidueIndex) -> Option<i32>

The sequence position within the entity, absent for a non-polymer.

pub fn set_label_seq_id( &mut self, residue: ResidueIndex, seq: i32, ) -> Result<(), TableError>

Replaces the sequence position of one residue.

Errors

Returns TableError when the residue does not exist.

pub fn auth_seq_id(&self, residue: ResidueIndex) -> Option<i32>

The depositor’s residue number.

pub fn ins_code(&self, residue: ResidueIndex) -> Option<SymbolId>

The insertion code.

Part of identity: 163, 163A and 163B are three residues, and an antibody numbering scheme depends on that entirely.

pub fn is_het(&self, residue: ResidueIndex) -> bool

Whether the file recorded this residue as a heterogen.

pub fn containing(&self, atom: u32) -> Option<ResidueIndex>

The residue containing atom, found by searching the offsets.

The offsets ascend, so this is a binary search. Chunks carry a denser mapping for the case where this question is asked per atom.

Trait Implementations

impl Clone for ResidueTable

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ResidueTable

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

Formats the value using the given formatter.

impl Default for ResidueTable

fn default() -> Self

Returns the “default value” for a type.