lammps/doc/src/Developer_plugins.rst

Writing plugins
---------------

Plugins provide a mechanism to add functionality to a LAMMPS executable
without recompiling LAMMPS.  This uses the operating system's
capability to load dynamic shared object (DSO) files in a way similar
shared libraries and then references specific functions those DSOs.
Any DSO file with plugins has to include an initialization function
with a specific name that has to follow specific rules.  When loading
the DSO, this function is called and will then register the contained
plugin(s) with LAMMPS.

From the programmer perspective this can work because of the object
oriented design where all pair style commands are derived from the class
Pair, all fix style commands from the class Fix and so on and only
functions from those base classes are called directly.  When a
:doc:`pair_style` command or :doc:`fix` command is issued a new
instance of such a derived class is created.  This is done by a
so-called factory function which is mapped to the style name.  Thus
when, for example, the LAMMPS processes the command
``pair_style lj/cut 2.5``, LAMMPS will look up the factory function
for creating the ``PairLJCut`` class and then execute it.  The return
value of that function is a ``Pair *`` pointer and the pointer will
be assigned to the location for the currently active pair style.

A plugin thus has to implement such a factory function and register it
with LAMMPS so that it gets added to the map of available styles of
the given category.  To register a plugin with LAMMPS an initialization
function has to be called that follows specific rules explained below.


As an example, for a hypothetical pair style "morse2" implemented in a
class ``PairMorse2`` in the files ``pair_morse2.h`` and
``pair_morse2.cpp`` the file with the factory function and initialization
function would look like this:

.. code-block:: C++

  #include "lammpsplugin.h"
  #include "version.h"
  #include "pair_morse2.h"

  using namespace LAMMPS_NS;

  static Pair *morse2creator(LAMMPS *lmp)
  {
    return new PairMorse2(lmp);
  }

  extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
  {
    lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
    lammpsplugin_t plugin;

    plugin.version = LAMMPS_VERSION;
    plugin.style   = "pair";
    plugin.name    = "morse2";
    plugin.info    = "Morse2 variant pair style v1.0";
    plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
    plugin.creator.v1 = (lammpsplugin_factory1 *) &morse2creator;
    plugin.handle  = handle;
    (*register_plugin)(&plugin,lmp);
  }

The factory function in this example is called ``morse2creator()``.  It
receives a pointer to the LAMMPS class as only argument and thus has to
be assigned to the *creator.v1* member of the plugin struct and cast to the
``lammpsplugin_factory1`` pointer type.  It returns a
pointer to the allocated class instance derived from the ``Pair`` class.
This function may be declared static to avoid clashes with other plugins.
The name of the derived class, ``PairMorse2``, must be unique inside
the entire LAMMPS executable.
If the factory function would be for a fix or compute, which take three
arguments (a pointer to the LAMMPS class, the number of arguments and the
list of argument strings), then the pointer type is ``lammpsplugin_factory2``
and it must be assigned to the *creator.v2* member of the plugin struct.
Below is an example for that:

.. code-block:: C++

  #include "lammpsplugin.h"
  #include "version.h"
  #include "fix_nve2.h"

  using namespace LAMMPS_NS;

  static Fix *nve2creator(LAMMPS *lmp, int argc, char **argv)
  {
    return new FixNVE2(lmp,argc,argv);
  }

  extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
  {
    lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
    lammpsplugin_t plugin;

    plugin.version = LAMMPS_VERSION;
    plugin.style   = "fix";
    plugin.name    = "nve2";
    plugin.info    = "NVE2 variant fix style v1.0";
    plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
    plugin.creator.v2 = (lammpsplugin_factory2 *) &nve2creator;
    plugin.handle  = handle;
    (*register_plugin)(&plugin,lmp);
  }

For command styles there is a third variant of factory function as
demonstrated in the following example, which also shows that the
implementation of the plugin class may also be within the same
file as the plugin interface code:

.. code-block:: C++

   #include "lammpsplugin.h"

   #include "comm.h"
   #include "error.h"
   #include "pointers.h"
   #include "version.h"

   #include <cstring>

   namespace LAMMPS_NS {
     class Hello : protected Pointers {
      public:
       Hello(class LAMMPS *lmp) : Pointers(lmp) {};
       void command(int, char **);
     };
   }

   using namespace LAMMPS_NS;

   void Hello::command(int argc, char **argv)
   {
      if (argc != 1) error->all(FLERR,"Illegal hello command");
      if (comm->me == 0)
        utils::logmesg(lmp,fmt::format("Hello, {}!\n",argv[0]));
   }

   static void hellocreator(LAMMPS *lmp, int argc, char **argv)
   {
     Hello hello(lmp);
     hello.command(argc,argv);
   }

   extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
   {
     lammpsplugin_t plugin;
     lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;

     plugin.version = LAMMPS_VERSION;
     plugin.style   = "command";
     plugin.name    = "hello";
     plugin.info    = "Hello world command v1.0";
     plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
     plugin.creator.v3 = (lammpsplugin_factory3 *) &hellocreator;
     plugin.handle  = handle;
     (*register_plugin)(&plugin,lmp);
   }

The initialization function **must** be called ``lammpsplugin_init``, it
**must** have C bindings and it takes three void pointers as arguments.
The first is a pointer to the LAMMPS class that calls it and it needs to
be passed to the registration function.  The second argument is a
pointer to the internal handle of the DSO file, this needs to be added
to the plugin info struct, so that the DSO can be closed and unloaded
when all its contained plugins are unloaded.  The third argument is a
function pointer to the registration function and needs to be stored
in a variable of ``lammpsplugin_regfunc`` type and then called with a
pointer to the ``lammpsplugin_`` struct and the pointer to the LAMMPS
instance as arguments to register a single plugin.  There may be multiple
calls to multiple plugins in the same initialization function.

To register a plugin a struct of the ``lammpsplugin_t`` needs to be filled
with relevant info: current LAMMPS version string, kind of style, name of
style, info string, author string, pointer to factory function, and the
DSO handle.  The registration function is called with a pointer to the address
of this struct and the pointer of the LAMMPS class.  The registration function
will then add the factory function of the plugin style to the respective
style map under the provided name.  It will also make a copy of the struct
in a list of all loaded plugins and update the reference counter for loaded
plugins from this specific DSO file.

The pair style itself (i.e. the PairMorse2 class in this example) can be
written just like any other pair style that is included in LAMMPS.  For
a plugin, the use of the ``PairStyle`` macro in the section encapsulated
by ``#ifdef PAIR_CLASS`` is not needed, since the mapping of the class
name to the style name is done by the plugin registration function with
the information from the ``lammpsplugin_t`` struct.  It may be included
in case the new code is intended to be later included in LAMMPS directly.