The kmos3 Data Model

This section explains how kmos3 handles and represents a KMC model internally, which is important to know if one wants to write new functionality.

The different functions and front-ends of kmos3 all interact in some way or another with instances of the Project class. A Project instance is a representation of a KMC model. In a render script you instantiate a Project and store it as an XML file, while reading in an XML file instantiates a Project again. The XML file is validated by kmos3 and if you export source code, kmos3 runs over the Project instance and creates the necessary Fortran 90 source code.

So the following things are in a Project:

• meta

• lattice (layers)

• species

• parameters

• processes

The language used here stems from modeling atomic movement on a fixed or evolving lattice like structure. In a more general context one may rephrase them as :

• meta -> information about project

• lattice -> geometry

• species -> states

• parameters

• processes -> transitions