Public API

RigakuFile(path::AbstractString) -> RigakuFile

Read a Rigaku .ras or exported .txt file into a RigakuFile container holding one or more RigakuScans.

Auto-detects the file format (canonical RAS, identified by *RAS_DATA_START / *RAS_HEADER_START markers, vs the simplified .txt export). Within a RAS scan block, intensity data is delimited by *RAS_INT_START / *RAS_INT_END.

Use Base array verbs to navigate: only(file) for a strict single-scan assertion, first(file), file[i], iteration, length(file).

Throws

• ArgumentError if the file is empty, or if a canonical .ras file contains no *RAS_HEADER_START scan blocks. (A .txt export with no data rows yields a single scan with empty x/y rather than throwing.)
• SystemError if the file cannot be read from disk.

Examples

# single-scan file (throws if the file actually contains >1 scan)
scan = only(RigakuFile("sample.ras"))

# multi-scan file
file = RigakuFile("multiscan.ras")
length(file)   # number of scans
for scan in file
    println(scan.sample, ": ", length(scan.x), " points")
end

AbstractRigakuSpectrum

Abstract supertype for Rigaku instrument data.

Interface

Concrete subtypes must provide:

• x::Vector{Float64} — independent-axis values (typically 2θ or angle)
• y::Vector{Float64} — dependent-axis values (typically intensity)
• metadata::Dict{String, String} — raw header key/value pairs, with annotation lines (#key=value) stored under "_" * key

Providing these three fields enables length, size, and the accessor helpers in this package (wavelength_alpha1, scan_step, detector, …) to work out of the box.

RigakuFile <: AbstractVector{RigakuScan}

Container for all scans in a Rigaku .ras or .txt file.

Construct with RigakuFile(path) and navigate with Base array verbs:

See also RigakuScan.

RigakuScan <: AbstractRigakuSpectrum

A single scan from a Rigaku instrument file (.ras or exported .txt).

Fields

• sample::String — sample name (FILE_SAMPLE); "" if not recorded
• comment::String — file comment (FILE_COMMENT); "" if not recorded
• instrument::String — instrument model (FILE_SYSTEM_NAME); "" if not recorded
• target::String — X-ray target element (HW_XG_TARGET_NAME), e.g. "Cu"
• wavelength::Float64 — Kα1 wavelength in ångström (HW_XG_WAVE_LENGTH_ALPHA1); 0.0 if not recorded
• scan_axis::String — scan axis name (MEAS_SCAN_AXIS_X), e.g. "TwoThetaTheta"
• scan_mode::String — scan mode (MEAS_SCAN_MODE), e.g. "CONTINUOUS"
• start_time::DateTime — scan start (MEAS_SCAN_START_TIME); DateTime(1) if not recorded
• end_time::DateTime — scan end (MEAS_SCAN_END_TIME); DateTime(1) if not recorded
• xunits::String — x-axis units (MEAS_SCAN_UNIT_X), defaults to "deg"
• yunits::String — y-axis units (MEAS_SCAN_UNIT_Y or #Intensity_unit), "" if not recorded
• x::Vector{Float64} — angle values (typically 2θ)
• y::Vector{Float64} — intensity values
• metadata::Dict{String, String} — all raw header key/value pairs; annotation lines (#key=value) are stored under "_" * key

Sentinels for missing fields

To keep the struct concretely typed, missing fields use fixed sentinel values:

For strict "present vs. missing" checks, inspect the raw metadata dict instead of relying on the sentinel.

detector(s::AbstractRigakuSpectrum) → String

Return the detector name, or "" if not recorded.

scan_speed(s::AbstractRigakuSpectrum) → Float64

Return the scan speed, or 0.0 if not recorded.

scan_step(s::AbstractRigakuSpectrum) → Float64

Return the scan step size, or 0.0 if not recorded.

wavelength_alpha1(s::AbstractRigakuSpectrum) → Float64

Return the Kα1 wavelength in Angstrom. Shorthand for s.wavelength.

wavelength_alpha2(s::AbstractRigakuSpectrum) → Float64

Return the Kα2 wavelength in Angstrom, or 0.0 if not recorded.

wavelength_beta(s::AbstractRigakuSpectrum) → Float64

Return the Kβ wavelength in Angstrom, or 0.0 if not recorded.