Database API

ThermoCalcError

Base exception type for thermochemical calculation errors.

DatabaseNotConnectedError

Raised when attempting a calculation without an active database connection.

SpeciesNotFoundError

Raised when a species ID is not found in the database.

TemperatureOutOfRangeError

Raised when the requested temperature is outside all valid intervals for the given species.

NASACoefficients

Immutable struct holding the 9 NASA-7 polynomial coefficients (a₁–a₇, b₁, b₂). All fields are Float64 — use 0.0 for missing coefficients.

SpeciesInfo

Lightweight immutable struct with basic species metadata.

IntervalData

Combines a temperature interval with its NASA-7 coefficients.

ThermoDB

Handle to an open thermochemical SQLite3 database.

get_statistics(tdb::ThermoDB) -> Dict

Return summary statistics from the database.

find_species(tdb::ThermoDB, name::AbstractString; exact_match::Bool=false) -> Vector{SpeciesInfo}

Find species by name or formula.

If exact_match=false (default), performs a substring search (LIKE) and returns up to 20 matches, with exact matches prioritised first.

If exact_match=true, performs a case-insensitive exact match — only the species whose name matches the pattern exactly is returned (e.g. $"N2"$ returns only N₂, not Be₃N₂).

list_species_page(tdb::ThermoDB; page=1, page_size=20) -> (Vector{SpeciesInfo}, Int)

List species with pagination. Returns a tuple (species_list, total_pages).

list_all_species(tdb::ThermoDB) -> Vector{SpeciesInfo}

Return all species in a single query (no pagination). Faster than paginating when you need the full list.

get_species_data(tdb::ThermoDB, species_id::Int) -> Union{Dict, Nothing}

Get complete data for a species including all its temperature intervals and polynomial coefficients.

get_species_info(tdb::ThermoDB, species_id::Int) -> Union{SpeciesInfo, Nothing}

Lightweight lookup: returns basic species metadata (id, name, formula, phase, molecularweight, heatofformation298K) without loading temperature intervals or coefficients.

Use this when you only need species identification, not the full thermochemical data.

get_species_for_temperature(tdb::ThermoDB, species_id::Int, temperature::Float64)
   -> Union{IntervalData, Nothing}

Find the temperature interval and coefficients valid for the given temperature. Returns an IntervalData struct, or nothing if out of range.

calculate_cp(coeffs::NASACoefficients, T::Float64) -> Float64

Calculate Cp(T)/R using NASA-7 polynomial coefficients.

Equation: a1·T⁻² + a2·T⁻¹ + a3 + a4·T + a5·T² + a6·T³ + a7·T⁴

calculate_h(coeffs::NASACoefficients, T::Float64) -> Float64

Calculate H°(T)/RT using NASA-7 polynomial coefficients.

Equation: -a1·T⁻² + a2·ln(T)/T + a3 + a4·T/2 + a5·T²/3

• a6·T³/4 + a7·T⁴/5 + b1/T

calculate_s(coeffs::NASACoefficients, T::Float64) -> Float64

Calculate S°(T)/R using NASA-7 polynomial coefficients.

Equation: -a1·T⁻²/2 - a2·T⁻¹ + a3·ln(T) + a4·T + a5·T²/2

• a6·T³/3 + a7·T⁴/4 + b2