Enum BondOrder 

pub enum BondOrder {
    Single,
    Double,
    Triple,
    Aromatic,
}

Bond order classification for chemical bonds.

Represents the multiplicity or aromaticity of a covalent bond. Used to determine equilibrium bond lengths and force constants in the DREIDING force field parameterization.

Examples

use dreid_forge::BondOrder;
use std::str::FromStr;

// Parse from string representation
let single = BondOrder::from_str("single").unwrap();
let aromatic = BondOrder::from_str("ar").unwrap();

assert_eq!(single.value(), 1.0);
assert_eq!(aromatic.value(), 1.5);

Variants

Single

Single bond with bond order 1.0.

Double

Double bond with bond order 2.0.

Triple

Triple bond with bond order 3.0.

Aromatic

Aromatic bond with effective bond order 1.5.

Implementations

impl BondOrder

pub fn value(&self) -> f64

Returns the numeric bond order value.

Converts the bond order variant to its corresponding floating-point multiplicity value used in force field parameter calculations.

Returns

• 1.0 for single bonds
• 2.0 for double bonds
• 3.0 for triple bonds
• 1.5 for aromatic bonds

Trait Implementations

impl Clone for BondOrder

fn clone(&self) -> BondOrder

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BondOrder

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

Formats the value using the given formatter.

impl Display for BondOrder

Formats the bond order as a human-readable string.

Produces title-case output: “Single”, “Double”, “Triple”, or “Aromatic”.

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

Formats the value using the given formatter.

impl FromStr for BondOrder

Parses a bond order from its string representation.

Accepts case-insensitive text or numeric forms:

• “single” or “1” → Single
• “double” or “2” → Double
• “triple” or “3” → Triple
• “aromatic” or “ar” → Aromatic

Errors

Returns ParseBondOrderError if the input string does not match any recognized bond order format.

type Err = ParseBondOrderError

The associated error which can be returned from parsing.

fn from_str(s: &str) -> Result<Self, Self::Err>

Parses a string s to return a value of this type.

impl Hash for BondOrder

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

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 BondOrder

fn cmp(&self, other: &BondOrder) -> 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.

impl PartialEq for BondOrder

fn eq(&self, other: &BondOrder) -> 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 PartialOrd for BondOrder

fn partial_cmp(&self, other: &BondOrder) -> 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 Copy for BondOrder

impl Eq for BondOrder

impl StructuralPartialEq for BondOrder