Models in SurfPack are Helmholtz energy Functionals, implemented as classes. This means that almost all user-end functionality is concentrated in the Functional class, while inheriting classes simply override the methods neccessary to compute the Helmholtz energy density and derivatives.

Numerical solvers are found in solvers.py, and are in practice interfaced through either the SequentialSolver or the GridRefiner class. All methods that require a numerical solver use a default solver if no solver is provided, but for problems that are difficult to converge, you can likely achieve quite significant speedups by tweaking the solver yourself.

For Example usage, see the pyExamples directory.

The inheritance structure in the program is

• Functional
  • SAFT
    • PC_SAFT
    • SAFT_VR_Mie

The Profile class is the core data structure used in SurfPack to represend discretized density profiles. It should be documented well somewhere.