Struct VibrationalAnalysis 

pub struct VibrationalAnalysis {
    pub n_atoms: usize,
    pub elements: Vec<u8>,
    pub modes: Vec<VibrationalMode>,
    pub n_real_modes: usize,
    pub zpve_ev: f64,
    pub thermochemistry: Option<Thermochemistry>,
    pub method: String,
    pub notes: Vec<String>,
}

Complete vibrational analysis result.

Fields

n_atoms: usize

Number of atoms.

elements: Vec<u8>

Atomic numbers carried through to improve downstream peak assignment.

modes: Vec<VibrationalMode>

All vibrational modes sorted by frequency.

n_real_modes: usize

Number of real vibrational modes (excluding translation/rotation).

zpve_ev: f64

Zero-point vibrational energy in eV.

thermochemistry: Option<Thermochemistry>

Thermochemistry at 298.15 K (if computed).

method: String

Semiempirical method used for Hessian.

notes: Vec<String>

Notes and caveats.

Trait Implementations

impl Clone for VibrationalAnalysis

fn clone(&self) -> VibrationalAnalysis

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for VibrationalAnalysis

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for VibrationalAnalysis

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for VibrationalAnalysis

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

where __S: Serializer,

Serialize this value into the given Serde serializer.