lammps/doc/src/Developer_org.rst

Source files
------------

The source files of the LAMMPS code are found in two directories of the
distribution: ``src`` and ``lib``.  Most of the code is written in C++
but there are small a number of files in several other languages like C,
Fortran, Shell script, or Python.

The core of the code is located in the ``src`` folder and its
sub-directories.  A sizable number of these files are in the ``src``
directory itself, but there are plenty of :doc:`packages <Packages>`,
which can be included or excluded when LAMMPS is built.  See the
:doc:`Include packages in build <Build_package>` section of the manual
for more information about that part of the build process.  LAMMPS
currently supports building with :doc:`conventional makefiles
<Build_make>` and through :doc:`CMake <Build_cmake>`.  Those procedures
differ in how packages are enabled or disabled for inclusion into a
LAMMPS binary so they cannot be mixed.  The source files for each
package are in all-uppercase sub-directories of the ``src`` folder, for
example ``src/MOLECULE`` or ``src/EXTRA-MOLECULE``.  The ``src/STUBS``
sub-directory is not a package but contains a dummy MPI library, that is
used when building a serial version of the code. The ``src/MAKE``
directory and its sub-directories contain makefiles with settings and
flags for a variety of configuration and machines for the build process
with traditional makefiles.

The ``lib`` directory contains the source code for several supporting
libraries or files with configuration settings to use globally installed
libraries, that are required by some of the optional packages.  They may
include python scripts that can transparently download additional source
code on request.  Each sub-directory, like ``lib/poems`` or ``lib/gpu``,
contains the source files, some of which are in different languages such
as Fortran or CUDA. These libraries included in the LAMMPS build,
if the corresponding package is installed.

LAMMPS C++ source files almost always come in pairs, such as
``src/run.cpp`` (implementation file) and ``src/run.h`` (header file).
Each pair of files defines a C++ class, for example the
:cpp:class:`LAMMPS_NS::Run` class which contains the code invoked by the
:doc:`run <run>` command in a LAMMPS input script.  As this example
illustrates, source file and class names often have a one-to-one
correspondence with a command used in a LAMMPS input script.  Some
source files and classes do not have a corresponding input script
command, e.g. ``src/force.cpp`` and the :cpp:class:`LAMMPS_NS::Force`
class.  They are discussed in the next section.

The names of all source files are in lower case and may use the
underscore character '_' to separate words. Outside of bundled libraries
which may have different conventions, all C and C++ header files have a
``.h`` extension, all C++ files have a ``.cpp`` extension, and C files a
``.c`` extension. A small number of C++ classes and utility functions
are implemented with only a ``.h`` file. Examples are the Pointers and
Commands classes or the MathVec functions.

Class topology
--------------

Though LAMMPS has a lot of source files and classes, its class topology
is not very deep, which can be seen from the :ref:`class-topology`
figure.  In that figure, each name refers to a class and has a pair of
associated source files in the ``src`` folder, for example the class
:cpp:class:`LAMMPS_NS::Memory` corresponds to the files ``memory.cpp``
and ``memory.h``, or the class :cpp:class:`LAMMPS_NS::AtomVec`
corresponds to the files ``atom_vec.cpp`` and ``atom_vec.h``.  Full
lines in the figure represent compositing: that is the class at the base
of the arrow holds a pointer to an instance of the class at the tip.
Dashed lines instead represent inheritance: the class to the tip of the
arrow is derived from the class at the base.  Classes with a red boundary
are not instantiated directly, but they represent the base classes for
"styles".  Those "styles" make up the bulk of the LAMMPS code and only
a few representative examples are included in the figure so it remains
readable.

.. _class-topology:
.. figure:: JPG/lammps-classes.png

   LAMMPS class topology

   This figure shows some of the relations of the base classes of the
   LAMMPS simulation package.  Full lines indicate that a class holds an
   instance of the class it is pointing to; dashed lines point to
   derived classes that are given as examples of what classes may be
   instantiated during a LAMMPS run based on the input commands and
   accessed through the API define by their respective base classes.  At
   the core is the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class, which
   holds pointers to class instances with specific purposes.  Those may
   hold instances of other classes, sometimes directly, or only
   temporarily, sometimes as derived classes or derived classes of
   derived classes, which may also hold instances of other classes.

The :cpp:class:`LAMMPS_NS::LAMMPS` class is the topmost class and
represents what is generally referred to an "instance" of LAMMPS.  It is
a composite holding pointers to instances of other core classes
providing the core functionality of the MD engine in LAMMPS and through
them abstractions of the required operations.  The constructor of the
LAMMPS class will instantiate those instances, process the command line
flags, initialize MPI (if not already done) and set up file pointers for
input and output.  The destructor will shut everything down and free all
associated memory.  Thus code for the standalone LAMMPS executable in
``main.cpp`` simply initializes MPI, instantiates a single instance of
LAMMPS while passing it the command line flags and input script. It
deletes the LAMMPS instance after the method reading the input returns
and shuts down the MPI environment before it exits the executable.

The :cpp:class:`LAMMPS_NS::Pointers` is not shown in the
:ref:`class-topology` figure for clarity.  It holds references to many
of the members of the `LAMMPS_NS::LAMMPS`, so that all classes derived
from :cpp:class:`LAMMPS_NS::Pointers` have direct access to those
reference.  From the class topology all classes with blue boundary are
referenced in the Pointers class and all classes in the second and third
columns, that are not listed as derived classes are instead derived from
:cpp:class:`LAMMPS_NS::Pointers`.  To initialize the pointer references
in Pointers, a pointer to the LAMMPS class instance needs to be passed
to the constructor and thus all constructors for classes derived from it
must do so and pass this pointer to the constructor for Pointers.

Since all storage is supposed to be encapsulated (there are a few
exceptions), the LAMMPS class can also be instantiated multiple times by
a calling code.  Outside of the aforementioned exceptions, those LAMMPS
instances can be used alternately.  As of the time of this writing
(early 2021) LAMMPS is not yet sufficiently thread-safe for concurrent
execution.  When running in parallel with MPI, care has to be taken,
that suitable copies of communicators are used to not create conflicts
between different instances.

The LAMMPS class currently (early 2021) holds instances of 19 classes
representing the core functionality.  There are a handful of virtual
parent classes in LAMMPS that define what LAMMPS calls ``styles``.  They
are shaded red in the :ref:`class-topology` figure.  Each of these are
parents of a number of child classes that implement the interface
defined by the parent class.  There are two main categories of these
``styles``: some may only have one instance active at a time (e.g. atom,
pair, bond, angle, dihedral, improper, kspace, comm) and there is a
dedicated pointer variable for each of them in the composite class.
Setups that require a mix of different such styles have to use a
*hybrid* class that takes the place of the one allowed instance and then
manages and forwards calls to the corresponding sub-styles for the
designated subset of atoms or data.  The composite class may also have
lists of class instances, e.g. Modify handles lists of compute and fix
styles, while Output handles a list of dump class instances.

The exception to this scheme are the ``command`` style classes.  These
implement specific commands that can be invoked before, after, or in
between runs.  For these an instance of the class is created, its
command() method called and then, after completion, the class instance
deleted.  Examples for this are the create_box, create_atoms, minimize,
run, set, or velocity command styles.

For all those ``styles`` certain naming conventions are employed: for
the fix nve command the class is called FixNVE and the source files are
``fix_nve.h`` and ``fix_nve.cpp``. Similarly for fix ave/time we have
FixAveTime and ``fix_ave_time.h`` and ``fix_ave_time.cpp``.  Style names
are lower case and without spaces or special characters. A suffix or
words are appended with a forward slash '/' which denotes a variant of
the corresponding class without the suffix.  To connect the style name
and the class name, LAMMPS uses macros like: ``AtomStyle()``,
``PairStyle()``, ``BondStyle()``, ``RegionStyle()``, and so on in the
corresponding header file.  During configuration or compilation files
with the pattern ``style_<name>.h`` are created that consist of a list
of include statements including all headers of all styles of a given
type that are currently active (or "installed).


More details on individual classes in the :ref:`class-topology` are as
follows:

- The Memory class handles allocation of all large vectors and arrays.

- The Error class prints all (terminal) error and warning messages.

- The Universe class sets up one or more partitions of processors so
  that one or multiple simulations can be run, on the processors
  allocated for a run, e.g. by the mpirun command.

- The Input class reads and processes input input strings and files,
  stores variables, and invokes :doc:`commands <Commands_all>`.

- Command style classes are derived from the Command class. They provide
  input script commands that perform one-time operations
  before/after/between simulations or which invoke a simulation.  They
  are usually instantiated from within the Input class, its ``command``
  method invoked, and then immediately destructed.

- The Finish class is instantiated to print statistics to the screen
  after a simulation is performed, by commands like run and minimize.

- The Special class walks the bond topology of a molecular system to
  find first, second, third neighbors of each atom.  It is invoked by
  several commands, like :doc:`read_data <read_data>`,
  :doc:`read_restart <read_restart>`, or :doc:`replicate <replicate>`.

- The Atom class stores per-atom properties associated with atom styles.
  More precisely, they are allocated and managed by a class derived from
  the AtomVec class, and the Atom class simply stores pointers to them.
  The classes derived from AtomVec represent the different atom styles
  and they are instantiated through the :doc:`atom_style <atom_style>`
  command.

- The Update class holds instances of an integrator and a minimizer
  class.  The Integrate class is a parent style for the Verlet and
  r-RESPA time integrators, as defined by the :doc:`run_style
  <run_style>` command.  The Min class is a parent style for various
  energy minimizers.

- The Neighbor class builds and stores neighbor lists.  The NeighList
  class stores a single list (for all atoms).  A NeighRequest class
  instance is created by pair, fix, or compute styles when they need a
  particular kind of neighbor list and use the NeighRequest properties
  to select the neighbor list settings for the given request. There can
  be multiple instances of the NeighRequest class and the Neighbor class
  will try to optimize how they are computed by creating copies or
  sub-lists where possible.

- The Comm class performs inter-processor communication, typically of
  ghost atom information.  This usually involves MPI message exchanges
  with 6 neighboring processors in the 3d logical grid of processors
  mapped to the simulation box. There are two :doc:`communication styles
  <comm_style>` enabling different ways to do the domain decomposition.
  Sometimes the Irregular class is used, when atoms may migrate to
  arbitrary processors.

- The Domain class stores the simulation box geometry, as well as
  geometric Regions and any user definition of a Lattice.  The latter
  are defined by the :doc:`region <region>` and :doc:`lattice <lattice>`
  commands in an input script.

- The Force class computes various forces between atoms.  The Pair
  parent class is for non-bonded or pairwise forces, which in LAMMPS
  also includes many-body forces such as the Tersoff 3-body potential if
  those are computed by walking pairwise neighbor lists.  The Bond,
  Angle, Dihedral, Improper parent classes are styles for bonded
  interactions within a static molecular topology.  The KSpace parent
  class is for computing long-range Coulombic interactions.  One of its
  child classes, PPPM, uses the FFT3D and Remap classes to redistribute
  and communicate grid-based information across the parallel processors.

- The Modify class stores lists of class instances derived from the
  :doc:`Fix <fix>` and :doc:`Compute <compute>` base classes.

- The Group class manipulates groups that atoms are assigned to via the
  :doc:`group <group>` command.  It also has functions to compute
  various attributes of groups of atoms.

- The Output class is used to generate 3 kinds of output from a LAMMPS
  simulation: thermodynamic information printed to the screen and log
  file, dump file snapshots, and restart files.  These correspond to the
  :doc:`Thermo <thermo_style>`, :doc:`Dump <dump>`, and
  :doc:`WriteRestart <write_restart>` classes respectively.  The Dump
  class is a base class with several derived classes implementing
  various dump style variants.

- The Timer class logs timing information, output at the end
  of a run.

.. TODO section on "Fixes, Computes, and Variables"
..      how and when data is computed and provided and how it is
..      referenced. flags in Fix/Compute/Variable classes tell
..      style and amount of available data.