Implementing your own Calculator¶
Whilst MDSuite offers a large selection of calculators, we understand that it is quite likely we have missed at least one. For this reason, we wrote the calculator class and the actual calculators in a modular, transferable way such that you can easily implement your own while getting the most out of the memory safety and data-set capabilities that make MDSuite a high performance engine.
In this documentation series we will walk through the main stages of a calculator and highlight differences you may face using real examples.
In MDSuite there are two types of calculators. Trajectory calculators, which take data directly from the HDF5 database and compute a property on the trajectory and the, for lack of a better name, post-analysis calculators, which take data generated by a trajectory calculator and compute something on that data. Trajectory calculators include things like radial distribution functions or diffusion coefficients whereas coordination numbers or potential of mean-force are post-analysis calculators.
Due to their differences in implementation they warrant separate guidelines.
Calculator Tutorials: