Struct NebImage 

pub struct NebImage {
    pub index: usize,
    pub coords: Vec<f64>,
    pub potential_energy_kcal_mol: f64,
}

One image (node) on a simplified NEB path.

Fields

index: usize

Image index from reactant (0) to product (n-1).

coords: Vec<f64>

Flat xyz coordinates in angstroms.

potential_energy_kcal_mol: f64

UFF potential energy in kcal/mol.

Trait Implementations

impl Clone for NebImage

fn clone(&self) -> NebImage

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for NebImage

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for NebImage

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for NebImage

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

where __S: Serializer,

Serialize this value into the given Serde serializer.