Types

Isotopologue{S, P}(definitions, states, transitions, partition_function, broadeners)

Composite type holding all data associated with an ExoMol isotopologue.

Fields

• definitions::Dict: Dataset definition metadata.
• states::Vector: Parsed molecular states (typically NamedTuples).
• transitions::Vector{Transition}: Transition catalogue.
• partition_function: LinearInterpolation of Q(T) over temperature, or nothing if no partition function file was found.
• broadeners::Dict{String, Vector{BroadeningLine}}: Pressure broadening records keyed by broadener name (e.g. "H2", "He"). Empty for datasets with no broadening files.

molar_mass(iso::Isotopologue) -> Float64

Isotopologue mass in daltons (unified atomic mass units), read from the dataset's own .def file rather than summed from nominal atomic masses.

Throws if the dataset's definitions carry no mass field.

m_kg = molar_mass(iso) * 1.66053906660e-27   # Da → kg

Transition(upper_id, lower_id, A, wavenumber)

Container holding a single transition from an ExoMol .trans file.

Fields

• upper_id::Int: Identifier of the upper energy level.
• lower_id::Int: Identifier of the lower energy level.
• A::Float64: Einstein A coefficient (s⁻¹).
• wavenumber::Float64: Transition wavenumber (cm⁻¹).

BroadeningLine(code, gamma_L, n_air, q1, q2)

Single record from an ExoMol .broad file.

Fields

• code::String: Recipe label (e.g. "a0", "a1", "j", "jj").
• gamma_L::Float64: Lorentzian HWHM coefficient (cm⁻¹/atm).
• n_air::Float64: Temperature exponent.
• q1::Float64: Primary quantum number for recipe lookup (NaN if absent).
• q2::Float64: Secondary quantum number for recipe lookup (NaN if absent).