Struct StructureAtomRecord 

pub struct StructureAtomRecord<'a> {

    pub model: i32,
    pub chain: &'a str,
    pub component: &'a str,
    pub sequence: i32,
    pub insertion: &'a str,
    pub atom: &'a str,
    pub alternate: &'a str,
    pub element: Element,
    pub position: Option<[f32; 3]>,
    pub occupancy: (f32, Presence),
    pub b_factor: (f32, Presence),
    pub formal_charge: (i8, Presence),
    pub atom_site_id: u32,
    pub heterogen: bool,
}

One atom row accepted by StructureBatchBuilder.

Fields

model: i32

Deposited model number.

chain: &'a str

Normalised chain identifier.

component: &'a str

Component identifier.

sequence: i32

Deposited residue sequence number, or i32::MIN when absent.

insertion: &'a str

Insertion code, or an empty string when absent.

atom: &'a str

Atom identifier.

alternate: &'a str

Alternate-location identifier, or an empty string when absent.

element: Element

Chemical element.

position: Option<[f32; 3]>

Cartesian position, or None when unrecorded.

occupancy: (f32, Presence)

Occupancy and validity.

b_factor: (f32, Presence)

B factor and validity.

formal_charge: (i8, Presence)

Formal charge and validity.

atom_site_id: u32

Deposited atom-site identifier, with zero reserved for absence.

heterogen: bool

Whether the source marked the residue as a heterogen.

Implementations

impl StructureAtomRecord<'_>

pub fn element_of(symbol: &str) -> Element

The element a symbol names, or Element::UNKNOWN.

pub fn admitted(options: &ReadOptions, symbol: &str, model: i32) -> bool

Whether a row with this element symbol and model survives the read options’ hydrogen and first-model filters.

pub fn position_of( x: Option<f64>, y: Option<f64>, z: Option<f64>, ) -> Option<[f32; 3]>

A position from three recorded coordinates, or None when any is missing or does not fit single precision.

Trait Implementations

impl<'a> Clone for StructureAtomRecord<'a>

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<'a> Copy for StructureAtomRecord<'a>

impl<'a> Debug for StructureAtomRecord<'a>

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

Formats the value using the given formatter.