Welcome to the ThermoEngine documentation!
This reference material describes the Python modules, and their methods, available in ThermoEngine. It also provides details about the libPhaseObjC compiled library from which the methods are called.
This section describes the Python modules and how to call Python functions that (1) compute thermodynamic properties of phases, and (2) calculate equilibrium phase assemblages.
The classes and functions described call methods from the libPhaseObjC compiled library. To permit Python to interact with this library, the modules use Rubicon.
The Phases module of ThermoEngine documents Python functions and classes for computing standard thermodynamic calculations utilizing the Berman, Holland and Powell, or Stixrude-Lithgow-Bertelloni endmember databases, and calculations based on solution properties utilized by MELTS. There are many helper functions available in this module that assist in the calculation of pseudosections, univariant equilibria and the construction of phase diagrams.
The Equilibrate module of ThermoEngine documents Python functions and classes for computing equilibrium phase assemblages with focus on MELTS calculations.
Coder, Coder Templates¶
The Coder module of ThermoEngine documents Python functions that generate thermodynamic models for pure component stoichiometric compounds and for solutions. The module provides methods that generate computer code for both fast computation and for calibration of the specified models. The Coder module relies upon another module, Coder Templates, whose methods are generally not directly called by users.
The Calibrate module of ThermoEngine documents Python functions that support calibration of thermodynamic models. The models may be imported from the Model module or may be generated using the Coder module.
The Core module contains Python support functions shared by the Phases and Equilibrate modules. Most users do not need to call these functions directly.
The Model module of ThermoEngine implements a Python interface with the Phase objective-C classes as well as the infrastructure for pure phase thermodynamic calibration. The module contains methods that allow for loading and selection of built-in thermodynamic databases.
libPhaseObjC compiled library¶
This section covers phase property and equilibrium calculators that are available in the libPhaseObjC compiled library.
Except for protocol declarations, each class name is represented in the repository by a header file (.h) and usually by an associated Objective-C source file (.m).