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Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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Atom styles :h3

Classes that define an "atom style"_atom_style.html are derived from
the AtomVec class and managed by the Atom class.  The atom style
determines what attributes are associated with an atom.  A new atom
style can be created if one of the existing atom styles does not
define all the attributes you need to store and communicate with
atoms.

Atom_vec_atomic.cpp is a simple example of an atom style.

Here is a brief description of methods you define in your new derived
class.  See atom_vec.h for details.

init: one time setup (optional)
grow: re-allocate atom arrays to longer lengths (required)
grow_reset: make array pointers in Atom and AtomVec classes consistent (required)
copy: copy info for one atom to another atom's array locations (required)
pack_comm: store an atom's info in a buffer communicated every timestep (required)
pack_comm_vel: add velocity info to communication buffer (required)
pack_comm_hybrid: store extra info unique to this atom style (optional)
unpack_comm: retrieve an atom's info from the buffer (required)
unpack_comm_vel: also retrieve velocity info (required)
unpack_comm_hybrid: retrieve extra info unique to this atom style (optional)
pack_reverse: store an atom's info in a buffer communicating partial forces  (required)
pack_reverse_hybrid: store extra info unique to this atom style (optional)
unpack_reverse: retrieve an atom's info from the buffer (required)
unpack_reverse_hybrid: retrieve extra info unique to this atom style (optional)
pack_border: store an atom's info in a buffer communicated on neighbor re-builds (required)
pack_border_vel: add velocity info to buffer (required)
pack_border_hybrid: store extra info unique to this atom style (optional)
unpack_border: retrieve an atom's info from the buffer (required)
unpack_border_vel: also retrieve velocity info (required)
unpack_border_hybrid: retrieve extra info unique to this atom style (optional)
pack_exchange: store all an atom's info to migrate to another processor (required)
unpack_exchange: retrieve an atom's info from the buffer (required)
size_restart: number of restart quantities associated with proc's atoms (required)
pack_restart: pack atom quantities into a buffer (required)
unpack_restart: unpack atom quantities from a buffer (required)
create_atom: create an individual atom of this style (required)
data_atom: parse an atom line from the data file (required)
data_atom_hybrid: parse additional atom info unique to this atom style (optional)
data_vel: parse one line of velocity information from data file (optional)
data_vel_hybrid: parse additional velocity data unique to this atom style (optional)
memory_usage: tally memory allocated by atom arrays (required) :tb(s=:)

The constructor of the derived class sets values for several variables
that you must set when defining a new atom style, which are documented
in atom_vec.h.  New atom arrays are defined in atom.cpp.  Search for
the word "customize" and you will find locations you will need to
modify.

NOTE: It is possible to add some attributes, such as a molecule ID, to
atom styles that do not have them via the "fix
property/atom"_fix_property_atom.html command.  This command also
allows new custom attributes consisting of extra integer or
floating-point values to be added to atoms.  See the "fix
property/atom"_fix_property_atom.html doc page for examples of cases
where this is useful and details on how to initialize, access, and
output the custom values.

New "pair styles"_pair_style.html, "fixes"_fix.html, or
"computes"_compute.html can be added to LAMMPS, as discussed below.
The code for these classes can use the per-atom properties defined by
fix property/atom.  The Atom class has a find_custom() method that is
useful in this context:

int index = atom->find_custom(char *name, int &flag); :pre

The "name" of a custom attribute, as specified in the "fix
property/atom"_fix_property_atom.html command, is checked to verify
that it exists and its index is returned.  The method also sets flag =
0/1 depending on whether it is an integer or floating-point attribute.
The vector of values associated with the attribute can then be
accessed using the returned index as

int *ivector = atom->ivector\[index\];
double *dvector = atom->dvector\[index\]; :pre

Ivector or dvector are vectors of length Nlocal = # of owned atoms,
which store the attributes of individual atoms.