Builder API

Converts NASA FORTRAN thermo.inp files → SQLite3 database.

FORTRAN Record Structure (Appendix C)

Record	Content
RECORD 1	Species identification (name, comments)
RECORD 2	General information (numintervals, refcode, phase, MW, ΔH°f)
RECORD 3	Temperature interval definition (Tmin, Tmax, H_298→0)
RECORD 4	First 5 polynomial coefficients (a₁–a₅)
RECORD 5	Last 2 coefficients + integration constants (a₆, a₇, b₁, b₂)

Records 3–5 repeat for each temperature interval.

Quick Start

using Glenn

# Build from the bundled thermo.inp (shipped with the package)
builder = ThermoDBBuilder(default_inp_path(), "thermo.db")
ThermoBuilder.connect(builder)
ThermoBuilder.create_tables(builder)
ThermoBuilder.parse_and_load(builder)
ThermoBuilder.close(builder)

# Or use a custom thermo.inp
builder = ThermoDBBuilder("my_thermo.inp", "my_thermo.db")
ThermoBuilder.connect(builder)
ThermoBuilder.create_tables(builder)
ThermoBuilder.parse_and_load(builder)
ThermoBuilder.close(builder)

API Reference

Glenn.ThermoDBBuilder — Type

ThermoDBBuilder

Builds a SQLite database from a thermo.inp file (NASA FORTRAN format).

Example

builder = ThermoDBBuilder("thermo.inp", "thermo.db")
connect(builder)
create_tables(builder)
parse_and_load(builder)
close(builder)

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Glenn.ThermoBuilder.connect — Function

connect(builder::ThermoDBBuilder)

Connect to (or create) the SQLite database.

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Glenn.ThermoBuilder.create_tables — Function

create_tables(builder::ThermoDBBuilder)

Create the normalized table structure in the database.

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Glenn.ThermoBuilder.parse_and_load — Function

parse_and_load(builder::ThermoDBBuilder)

Parse the thermo.inp file and populate the database.

Reads the FORTRAN file line by line, detects record types, extracts species data, temperature intervals, and polynomial coefficients, then inserts everything into the normalized SQLite schema.

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Parser Utilities

Glenn.ThermoBuilder.parse_float — Function

parse_float(value::AbstractString) -> Union{Float64, Nothing}

Parse a FORTRAN-style float ('D' → 'E' notation). Returns nothing if parsing fails.

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Glenn.ThermoBuilder.parse_species_record — Function

parse_species_record(line::AbstractString) -> Tuple{String, String}

Extract species name (cols 1-16) and comments (cols 19-80) from RECORD 1.

Returns (species_name, comments).

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Glenn.ThermoBuilder.parse_general_info_record — Function

parse_general_info_record(line::AbstractString) -> Dict{String, Any}

Parse RECORD 2 – general information.

Returns a Dict with keys: num_intervals, ref_code, phase, molecular_weight, heat_of_formation.

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Glenn.ThermoBuilder.parse_temp_interval_record — Function

parse_temp_interval_record(line::AbstractString) -> Dict{String, Any}

Parse RECORD 3 – temperature interval.

Returns a Dict with keys: temp_min, temp_max, h_298_to_0.

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Glenn.ThermoBuilder.parse_coefficients_record — Function

parse_coefficients_record(lines::Vector{<:AbstractString}) -> Dict{String, Any}

Parse RECORDS 4-5 – polynomial coefficients.

Line 4: a₁[1:16], a₂[17:32], a₃[33:48], a₄[49:64], a₅[65:80] Line 5: a₆[1:16], a₇[17:32], (skip 33:48), b₁[49:64], b₂[65:80]

Returns a Dict with keys: a1–a7, b1, b2.

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Glenn.ThermoBuilder.is_temperature_line — Function

is_temperature_line(line::AbstractString) -> Bool

Detect RECORD 3 (temperature interval).

A temperature line has two valid floats in cols 1-11 and 12-22 where the first is strictly less than the second.

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Glenn.ThermoBuilder.is_coefficient_line — Function

is_coefficient_line(line::AbstractString) -> Bool

Detect coefficient lines containing FORTRAN D notation.

Uses regex to match the standard FORTRAN double-precision format (e.g. 1.23456789D+01).

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Glenn.ThermoBuilder.read_thermo_file — Function

read_thermo_file(inp_file::AbstractString) -> Vector{String}

Read thermo.inp, stripping comments (lines starting with '!') and blank lines.

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