Struct Element 

pub struct Element(/* private fields */);

A chemical element, represented by its atomic number.

Element::UNKNOWN means no element could be determined. That is a different statement from an element being absent from a selection, and the two are never conflated.

Examples

use molframe_core::Element;

assert_eq!(Element::from_symbol("FE"), Some(Element::IRON));
assert_eq!(Element::IRON.symbol(), "Fe");
assert_eq!(Element::from_symbol("Unobtainium"), None);

Implementations

impl Element

pub const UNKNOWN: Element

No element could be determined.

pub const HYDROGEN: Element

Hydrogen. Deuterium and tritium resolve here too.

pub const CARBON: Element

Carbon.

pub const NITROGEN: Element

Nitrogen.

pub const OXYGEN: Element

Oxygen.

pub const FLUORINE: Element

Fluorine.

pub const PHOSPHORUS: Element

Phosphorus.

pub const SULFUR: Element

Sulfur.

pub const CHLORINE: Element

Chlorine.

pub const CALCIUM: Element

Calcium — what CA means when the atom name starts in the first column.

pub const IRON: Element

Iron.

pub const ZINC: Element

Zinc.

pub const SELENIUM: Element

Selenium, as in selenomethionine.

pub const MAX_ATOMIC_NUMBER: u8 = 118

The largest atomic number this type represents.

pub const fn from_atomic_number(z: u8) -> Element

Creates an element from an atomic number, or Element::UNKNOWN when the number is past the end of the periodic table.

pub const fn atomic_number(self) -> u8

Returns the atomic number, which doubles as this element’s bit position in a chunk’s element set.

pub fn symbol(self) -> &'static str

Returns the capitalised symbol, or the empty string when unknown.

pub const fn is_unknown(self) -> bool

Returns true when no element could be determined.

pub const fn is_hydrogen(self) -> bool

Returns true for hydrogen.

Hydrogen presence is summarised per chunk and is what a policy that excludes or includes hydrogens tests.

pub fn from_symbol(text: &str) -> Option<Element>

Parses a symbol, ignoring surrounding whitespace and letter case.

D and T are hydrogen isotopes, not elements, and resolve to Element::HYDROGEN; neutron structures spell deuterium that way.

pub fn infer_from_pdb_atom_name(field: &str) -> Element

Recovers an element from a fixed-column atom-name field.

field must be the four-column name untrimmed, because the leading space is the only thing that distinguishes the two readings:

• a name that does not start in the first column has a one-letter element, taken from its first letter;
• a name that starts in the first column has a two-letter element when its first two characters name one, and a one-letter element otherwise.

This is why " CA " in an amino acid is carbon and "CA " in an ion is calcium. Readers call this only under an explicit missing-element policy; a declared element always wins and inference is recorded as a warning, because the rule is a convention that files are free to violate.

pub fn infer_from_name(name: &str) -> Element

Recovers an element from a name with no column convention.

Tries the leading two letters, then the leading one. Without a leading space to disambiguate, CA reads as calcium; formats that lack the convention make the element column mandatory for exactly this reason.

Trait Implementations

impl Clone for Element

fn clone(&self) -> Element

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for Element

impl Debug for Element

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

Formats the value using the given formatter.

impl Default for Element

fn default() -> Element

Returns the “default value” for a type.

impl Display for Element

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

Formats the value using the given formatter.

impl Eq for Element

impl FromIterator<Element> for ElementMask

fn from_iter<T>(iter: T) -> ElementMask

where T: IntoIterator<Item = Element>,

Creates a value from an iterator.

impl Hash for Element

fn hash<__H>(&self, state: &mut __H)

where __H: Hasher,

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl Ord for Element

fn cmp(&self, other: &Element) -> Ordering

This method returns an Ordering between self and other.

fn max(self, other: Self) -> Self

where Self: Sized,

Compares and returns the maximum of two values.

fn min(self, other: Self) -> Self

where Self: Sized,

Compares and returns the minimum of two values.

fn clamp(self, min: Self, max: Self) -> Self

where Self: Sized,

Restrict a value to a certain interval.

fn clamp_to<R>(self, range: R) -> Self

where Self: Sized, R: ClampBounds<Self>,

🔬This is a nightly-only experimental API. (clamp_to)

Restrict a value to a certain range.

impl PartialEq for Element

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

Equality operator ==.

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

Inequality operator !=.

impl PartialOrd for Element

fn partial_cmp(&self, other: &Element) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

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

Tests less than (for self and other) and is used by the < operator.

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

Tests less than or equal to (for self and other) and is used by the <= operator.

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

Tests greater than (for self and other) and is used by the > operator.

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

Tests greater than or equal to (for self and other) and is used by the >= operator.

impl StructuralPartialEq for Element