Struct ReactionDynamicsFrame 

pub struct ReactionDynamicsFrame {
    pub index: usize,
    pub coords: Vec<f64>,
    pub energy_kcal_mol: f64,
    pub phase: String,
}

A single frame along the reaction coordinate.

Fields

index: usize

Frame index (0-based).

coords: Vec<f64>

Flat xyz coordinates [x0,y0,z0, x1,y1,z1, ...] in Å.

energy_kcal_mol: f64

Energy at this frame (kcal/mol).

phase: String

Phase label: "approach", "reaction", or "departure".

Trait Implementations

impl Clone for ReactionDynamicsFrame

fn clone(&self) -> ReactionDynamicsFrame

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ReactionDynamicsFrame

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ReactionDynamicsFrame

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for ReactionDynamicsFrame

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

where __S: Serializer,

Serialize this value into the given Serde serializer.