Struct ShieldingTensor 

pub struct ShieldingTensor {
    pub atom_index: usize,
    pub element: u8,
    pub tensor: [[f64; 3]; 3],
    pub isotropic: f64,
    pub anisotropy: f64,
    pub chemical_shift: f64,
}

NMR shielding tensor for a single nucleus.

Fields

atom_index: usize

Atom index.

element: u8

Element (atomic number).

tensor: [[f64; 3]; 3]

3×3 shielding tensor (ppm).

isotropic: f64

Isotropic shielding σ_iso = Tr(σ)/3 (ppm).

anisotropy: f64

Anisotropic shielding (ppm).

chemical_shift: f64

Chemical shift δ = σ_ref − σ (ppm).

Trait Implementations

impl Clone for ShieldingTensor

fn clone(&self) -> ShieldingTensor

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ShieldingTensor

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ShieldingTensor

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for ShieldingTensor

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

where __S: Serializer,

Serialize this value into the given Serde serializer.