Struct NormalModes 

pub struct NormalModes {
    pub n_atoms: usize,
    pub frequencies: Vec<f64>,
    pub ir_intensities: Vec<f64>,
    pub raman_activities: Vec<f64>,
    pub displacements: Vec<Vec<f64>>,
    pub reduced_masses: Vec<f64>,
    pub force_constants: Vec<f64>,
}

Normal mode data for a molecule.

Fields

n_atoms: usize

Number of atoms.

frequencies: Vec<f64>

Vibrational frequencies (cm⁻¹), length = 3N - 6 (or 3N - 5 for linear).

ir_intensities: Vec<f64>

IR intensities (km/mol).

raman_activities: Vec<f64>

Raman activities (Å⁴/amu), optional.

displacements: Vec<Vec<f64>>

Mass-weighted Cartesian displacement vectors, shape [n_modes][3*n_atoms].

reduced_masses: Vec<f64>

Reduced masses (amu) per mode.

force_constants: Vec<f64>

Force constants (mdyn/Å) per mode.

Implementations

impl NormalModes

pub fn new(n_atoms: usize) -> Self

Create a new normal modes record.

pub fn expected_modes_nonlinear(&self) -> usize

Expected number of vibrational modes for a non-linear molecule.

pub fn expected_modes_linear(&self) -> usize

Expected number of vibrational modes for a linear molecule.

pub fn n_imaginary(&self) -> usize

Number of imaginary (negative) frequencies.

pub fn strongest_ir_band(&self) -> Option<(f64, f64)>

Largest IR intensity and the corresponding frequency.

pub fn zpve_cm(&self) -> f64

Zero-point vibrational energy (cm⁻¹) = Σ(ν_i / 2) over positive frequencies.

Trait Implementations

impl Clone for NormalModes

fn clone(&self) -> NormalModes

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for NormalModes

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

Formats the value using the given formatter.