Parameter handling

In FeOs parameters can be read from JSON files or created manually by combining pure-component parameters and binary interaction parameters.

Parameters and GcParameters

The core data types for parameter handling in FeOs are Parameters for regular component-specific parameters and GcParameters for group-contribution models.

Parameters()	Set of parameters that fully characterizes a mixture.
GcParameters()	Combination of chemical information and segment parameters that is used to parametrize a group-contribution model.

Methods to build Parameters

Parameters.from_records	Creates parameters from records.
Parameters.new_pure(pure_record)	Creates parameters for a pure component from a pure record.
Parameters.new_binary(pure_records, ...)	Creates parameters for a binary system from pure records and an optional binary interaction parameter or binary interaction parameter record.
Parameters.from_json	Creates parameters from json files.
Parameters.from_multiple_json	Creates parameters from json files.

Methods to build GcParameters

GcParameters.from_segments(chemical_records, ...)	Creates parameters from segment records.
GcParameters.from_json_segments	Creates parameters using segments from json file.
GcParameters.from_smiles(identifier, ...[, ...])	Creates parameters from SMILES and segment records.
GcParameters.from_json_smiles(identifier, ...)	Creates parameters from SMILES using segments from json file.

Other data types

Identifier([cas, name, iupac_name, smiles, ...])	Different common identifiers for chemicals.
IdentifierOption()	Identifier to match on while reading parameters from files.
PureRecord(identifier, molarweight, **parameters)	Parameters that describe a pure component.
SegmentRecord(identifier, molarweight, ...)	Parameters describing individual segments.
BinaryRecord(id1, id2, **parameters)	Binary interaction parameters.
BinarySegmentRecord(id1, id2, **parameters)	Binary segment/segment interaction parameters.
ChemicalRecord(identifier, segments[, bonds])	Information about segments and bonds of a molecule.
SmartsRecord(group, smarts[, max])	SMARTS code, required to fragmentize molecules into segments.