Struct BondOrderEntry 

pub struct BondOrderEntry {
    pub atom_i: usize,
    pub atom_j: usize,
    pub distance: f64,
    pub wiberg: f64,
    pub mayer: f64,
}

Bond-order metrics for one atom pair.

Fields

atom_i: usize

First atom index.

atom_j: usize

Second atom index.

distance: f64

Interatomic distance in Å.

wiberg: f64

Wiberg-like bond index computed in a Löwdin-orthogonalized AO basis.

mayer: f64

Mayer-like bond index computed from the PS matrix.

Trait Implementations

impl Clone for BondOrderEntry

fn clone(&self) -> BondOrderEntry

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BondOrderEntry

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for BondOrderEntry

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for BondOrderEntry

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.