Struct ChiDatData 

pub struct ChiDatData {
    pub header_lines: Vec<String>,
    pub wave_number: Array1<f64>,
    pub chi: Array1<f64>,
    pub magnitude: Array1<f64>,
    pub phase: Array1<f64>,
    pub phase_minus_2kr: Option<Array1<f64>>,
    pub ckp_real: Option<Array1<f64>>,
    pub ckp_imag: Option<Array1<f64>>,
}

Parsed FEFF chi.dat or chipNNNN.dat contents.

Fields

header_lines: Vec<String>

Header and comment lines before and around the numeric spectrum table.

wave_number: Array1<f64>

Photoelectron wave number in inverse Angstrom.

chi: Array1<f64>

EXAFS fine structure value.

magnitude: Array1<f64>

Magnitude of the complex accumulated EXAFS contribution.

phase: Array1<f64>

Unwrapped complex phase in radians.

phase_minus_2kr: Option<Array1<f64>>

Optional per-path phase - 2kr column from chipNNNN.dat.

ckp_real: Option<Array1<f64>>

Optional real part of diagnostic complex ckp.

ckp_imag: Option<Array1<f64>>

Optional imaginary part of diagnostic complex ckp.

Implementations

impl ChiDatData

pub fn point_count(&self) -> usize

Number of spectrum rows.

pub fn has_path_phase(&self) -> bool

Whether this table has the per-path phase - 2kr column.

pub fn has_complex_wave_number(&self) -> bool

Whether this table has diagnostic real/imaginary ckp columns.

Trait Implementations

impl Clone for ChiDatData

fn clone(&self) -> ChiDatData

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ChiDatData

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

Formats the value using the given formatter.

impl FeffCodec for ChiDatData

const FORMAT: FileFormat = FileFormat::ChiDat

Registered format represented by this type.

fn decode(path: &Path, bytes: &[u8]) -> Result<Self>

Decode a complete file payload.

fn encode(&self) -> Result<Vec<u8>>

Encode a complete canonical file payload.

fn read_from(path: &Path, source: impl Read) -> Result<Self>

Read a stream and decode it with a caller-supplied source path.

fn write_to(&self, path: &Path, destination: impl Write) -> Result<()>

Write a canonical payload, preserving destination context on errors.

impl PartialEq for ChiDatData

fn eq(&self, other: &ChiDatData) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for ChiDatData