Struct ReactionDynamicsResult 

pub struct ReactionDynamicsResult {
    pub frames: Vec<ReactionDynamicsFrame>,
    pub elements: Vec<u8>,
    pub ts_frame_index: usize,
    pub activation_energy_kcal_mol: f64,
    pub reaction_energy_kcal_mol: f64,
    pub method: String,
    pub n_atoms: usize,
    pub notes: Vec<String>,
}

Full result of a reaction dynamics computation.

Fields

frames: Vec<ReactionDynamicsFrame>

All frames ordered along the reaction coordinate.

elements: Vec<u8>

Atomic numbers for every atom in each frame (same for all frames).

ts_frame_index: usize

Frame index of the transition state (highest energy).

activation_energy_kcal_mol: f64

Activation energy (kcal/mol) = E(TS) − E(first frame).

reaction_energy_kcal_mol: f64

Reaction energy (kcal/mol) = E(last frame) − E(first frame).

method: String

Method used for energy/gradient evaluation.

n_atoms: usize

Number of atoms per frame.

notes: Vec<String>

Informational notes.

Trait Implementations

impl Clone for ReactionDynamicsResult

fn clone(&self) -> ReactionDynamicsResult

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ReactionDynamicsResult

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ReactionDynamicsResult

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for ReactionDynamicsResult

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

where __S: Serializer,

Serialize this value into the given Serde serializer.