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doc/Section_modify.txt
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@ -15,13 +15,19 @@ extend with new functionality. In fact, about 75% if its source code
is files added in this fashion.
In this section, changes and additions users can make are listed along
with minimal instructions. The best way to add a new feature is to
find a similar feature in LAMMPS and look at the corresponding source
and header files to figure out what it does. You will need some
knowledge of C++ to be able to understand the hi-level structure of
LAMMPS and its class organization, but functions (class methods) that
do actual computations are written in vanilla C-style code and operate
on simple C-style data structures (vectors and arrays).
with minimal instructions. If you add a new feature to LAMMPS and
think it will be of interest to general users, we encourage you to
submit it to the developers for inclusion in the released version of
LAMMPS. Information about how to do this is provided
"below"_#package.
The best way to add a new feature is to find a similar feature in
LAMMPS and look at the corresponding source and header files to figure
out what it does. You will need some knowledge of C++ to be able to
understand the hi-level structure of LAMMPS and its class
organization, but functions (class methods) that do actual
computations are written in vanilla C-style code and operate on simple
C-style data structures (vectors and arrays).
Most of the new features described in this section require you to
write a new C++ derived class (except for exceptions described below,
@ -71,12 +77,15 @@ the executable and can be invoked with a pair_style command like the
example above. Arguments like 0.1 and 3.5 can be defined and
processed by your new class.
Here is a list of the new features that can be added in this way:
Here is a list of the new features that can be added in this way,
along with information about how to submit your features for inclusion
in the LAMMPS distribution.
"Atom styles"_#atom
"Bond, angle, dihedral, improper potentials"_#bond
"Compute styles"_#compute
"Dump styles"_#dump
"Dump custom output optoins"_#dump
"Fix styles"_#fix which include integrators, \
temperature and pressure control, force constraints, \
boundary conditions, diagnostic output, etc
@ -84,7 +93,11 @@ Here is a list of the new features that can be added in this way:
"Kspace computations"_#kspace
"Minimization solvers"_#min
"Pairwise potentials"_#pair
"Region styles"_#region :ul
"Region styles"_#region
"Thermodynamic output options"_#thermo
"Variable options"_#variable :ul
"Submitting new features to the developers to include in LAMMPS"_#package :ul
As illustrated by the pairwise example, these options are referred to
in the LAMMPS documentation as the "style" of a particular command.
@ -488,6 +501,70 @@ Adding new "compute styles"_compute.html (whose calculated values can
then be accessed by variables) was discussed
"here"_Section_modify.html#compute on this page.
:line
Submitting new features to the developers to include in LAMMPS :link(package),h4
We encourage users to submit new features that they add to LAMMPS to
"the developers"_http://lammps.sandia.gov/authors.html, especially if
you think they will be useful to other users. If they are broadly
useful we may add them as core files to LAMMPS or as part of a
"standard package"_Section_start.html#2_3. Else we will add them as a
user-contributed package. Examples of user packages are in src
sub-directories that start with USER. You can see a list of the both
standard and user packages by typing "make package" in the LAMMPS src
directory.
With user packages, all we are really providing (aside from the fame
and fortune that accompanies having your name in the source code and
on the "Authors page"_http://lammps.sandia.gov/authors.html of the
"LAMMPS WWW site"_lws), is a means for you to distribute your work to
the LAMMPS user community and a mechanism for others to easily try out
your new feature. This may help you find bugs or make contact with
new collaborators. Note that you're also implicitly agreeing to
support your code which means answer questions, fix bugs, and maintain
it if LAMMPS changes.
The previous sections of this doc page describe how to add new
features of various kinds to LAMMPS. Packages are simply collections
of one or more new class files which are invoked as a new "style"
within a LAMMPS input script. If designed correctly, these additions
do not require changes to the main core of LAMMPS; they are simply
add-on files. If you think your new feature does requires changes in
other LAMMPS files, you'll need to "communicate with the
developers"_http://lammps.sandia.gov/authors.html, since we may or may
not want to make those changes.
Here is what you need to do to submit a user package for our
consideration. Following these steps will save time for both you and
us. See existing package files for examples of these details.
Your user package will be a directory with a name like USER-FOO. In
addition to your new files, the directory should contain a README,
Install.csh and style_user_foo.h file.
The README text file should contain your name and contact information
and a brief description of what your new package does. This is for
users to look at.
The Install.csh and style_user_foo.h files enable LAMMPS to include
and exclude your package.
Your new source files need to have the LAMMPS copyright, GPL notice,
and your name at the top. They need to create a class that is inside
the LAMMPS namespace. Other than that, your files can do whatever is
necessary to implement the new features. They don't have to be
written in the same style and syntax as other LAMMPS files, thought
that would be nice.
Finally, you also need to send us a documentation file for each new
command or style you are adding to LAMMPS. These are text files which
we will convert to HTML. Use one of the *.txt files in the doc dir as
a starting point for the new file you create, since it should look
similar to the doc files for existing commands and styles. Note that
the more clear and self-exaplantory you make your documentation, the
more likely it is that users will try out your new feature.
:line
:line