.. _overview:

Chemfiles classes overview
===========================

This figure represents how the basic classes of chemfiles are organised and how
they interact together. The only classes a chemfiles user should worry about are
the ``Trajectory``, ``Frame``, ``Topology``, ``Residue``, ``Atom``, ``UnitCell``
and ``Selection``. All of these are described in this section.

They are various way of interacting with these classes, all of them being
described in the :ref:`classes-reference` section for the C++ interface.

.. image:: static/img/classes.*
    :align: center

A ``Trajectory`` is the main entry point of chemfiles. It reads one or many
``Frame`` from a file on the disk using a specific format. The file type and the
format are automatically determined from the extention.

A ``Frame`` holds data for one step of a simulation, consisting in the positions
for all the atoms; optionally the velocities for all the atoms; the ``Topology``
and the ``UnitCell`` of the system.

The ``Topology`` describes the organisation of the particles in the system. It
contains a list of ``Atom`` in the system, and informations about which atoms
are bonded together. A ``Residue`` is a group of atoms bonded together, which
may or may not corresponds to molecules. When working with bio-molecules and
specifically proteins from the PDB data bank, the residues should correspond to
amino-acids in the protein.

The ``Atom`` class contains basic information about the atoms in the system: the
name (if it is available), mass, kind of atom and so on. Atoms are not limited
to plain chemical elements.

The ``UnitCell`` class describes the boundary conditions of the system: where are
the boundaries, and what is the periodicity of theses boundaries. An unit cell
can be of three types: *Infinite*, *Orthorombic* or *Triclinic*. Infinite cells
do not have any boundaries. Orthorombic cells are defined by three orthogonals
vectors, and triclinic cells are defined by three vectors without any
constrain.

Chemfiles also provides a :ref:`selection language <selection-language>`,
implemented in the ``Selection`` class. This selection language allows the users
to select a group of atoms from a ``Frame`` using a selection string. Examples
of selections strings are ``"name H"`` and ``"(x < 45 and name O) or name C"``.
