Main types

Jumos is organised around two main types: the Universe hold data about the system we are simulating; and the Simulation type hold data about the algorithms we should use for the simulation.

Universe

The Universe type contains data. It is built around four other basic types:

• The Topology contains data about the atomic organisation, i.e. the particles, bonds, angles and dihedral angles in the system;
• The UnitCell contains data about the bounding box of the simulation;
• The Interactions type contains data about the potentials to use for the atoms in the system;
• The Frame type contains raw data about the positions and maybe velocities of the particles in the system;

Simulation

The Simulation type contains algorithms. The progagator algorithm is the one responsible for propagating the Universe along the simulation. It also contains some analysis algorithms (called compute in Jumos); and some output algorithms, to save data during the simulation run.