207 lines
15 KiB
HTML
207 lines
15 KiB
HTML
<!DOCTYPE html>
|
|
<html class="writer-html5" lang="en" >
|
|
<head>
|
|
<meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
|
|
<title>4.8. Writing new styles — LAMMPS documentation</title>
|
|
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/sphinx-design.min.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/css/lammps.css" type="text/css" />
|
|
<link rel="shortcut icon" href="_static/lammps.ico"/>
|
|
<link rel="canonical" href="https://docs.lammps.org/Developer_write.html" />
|
|
<!--[if lt IE 9]>
|
|
<script src="_static/js/html5shiv.min.js"></script>
|
|
<![endif]-->
|
|
|
|
<script src="_static/jquery.js?v=5d32c60e"></script>
|
|
<script src="_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
|
|
<script src="_static/documentation_options.js?v=5929fcd5"></script>
|
|
<script src="_static/doctools.js?v=9bcbadda"></script>
|
|
<script src="_static/sphinx_highlight.js?v=dc90522c"></script>
|
|
<script src="_static/design-tabs.js?v=f930bc37"></script>
|
|
<script async="async" src="_static/mathjax/es5/tex-mml-chtml.js?v=cadf963e"></script>
|
|
<script src="_static/js/theme.js"></script>
|
|
<link rel="index" title="Index" href="genindex.html" />
|
|
<link rel="search" title="Search" href="search.html" />
|
|
<link rel="next" title="4.8.1. Writing new pair styles" href="Developer_write_pair.html" />
|
|
<link rel="prev" title="4.7. How a timestep works" href="Developer_flow.html" />
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav">
|
|
<div class="wy-grid-for-nav">
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-scroll">
|
|
<div class="wy-side-nav-search" >
|
|
|
|
|
|
|
|
<a href="Manual.html">
|
|
|
|
<img src="_static/lammps-logo.png" class="logo" alt="Logo"/>
|
|
</a>
|
|
<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
|
|
<div class="lammps_release">git info: </div>
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
|
|
<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
|
|
</ul>
|
|
<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
|
|
<ul class="current">
|
|
<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1 current"><a class="reference internal" href="Developer.html">4. Information for Developers</a><ul class="current">
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_org.html">4.1. Source files</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_org.html#class-topology">4.2. Class topology</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_code_design.html">4.3. Code design</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_parallel.html">4.4. Parallel algorithms</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_atom.html">4.5. Accessing per-atom data</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_comm_ops.html">4.6. Communication patterns</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_flow.html">4.7. How a timestep works</a></li>
|
|
<li class="toctree-l2 current"><a class="current reference internal" href="#">4.8. Writing new styles</a><ul>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_pair.html">4.8.1. Writing new pair styles</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_pair.html#package-and-build-system-considerations">4.8.2. Package and build system considerations</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_pair.html#case-1-a-pairwise-additive-model">4.8.3. Case 1: a pairwise additive model</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_pair.html#case-2-a-many-body-potential">4.8.4. Case 2: a many-body potential</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_pair.html#case-3-a-potential-requiring-communication">4.8.5. Case 3: a potential requiring communication</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_pair.html#case-4-potentials-without-a-compute-function">4.8.6. Case 4: potentials without a compute() function</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_fix.html">4.8.7. Writing a new fix style</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_command.html">4.8.8. Writing a new command style</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="Developer_write_command.html#case-1-implementing-the-geturl-command">4.8.9. Case 1: Implementing the geturl command</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_notes.html">4.9. Notes for developers and code maintainers</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_updating.html">4.10. Notes for updating code written for older LAMMPS versions</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_plugins.html">4.11. Writing plugins</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_unittest.html">4.12. Adding tests for unit testing</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Classes.html">4.13. C++ base classes</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_platform.html">4.14. Platform abstraction functions</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html">4.15. Utility functions</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#special-math-functions">4.16. Special Math functions</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#tokenizer-classes">4.17. Tokenizer classes</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#argument-parsing-classes">4.18. Argument parsing classes</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#file-reader-classes">4.19. File reader classes</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#memory-pool-classes">4.20. Memory pool classes</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#eigensolver-functions">4.21. Eigensolver functions</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_utils.html#communication-buffer-coding-with-ubuf">4.22. Communication buffer coding with <em>ubuf</em></a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="Developer_grid.html">4.23. Use of distributed grids within style classes</a></li>
|
|
</ul>
|
|
</li>
|
|
</ul>
|
|
<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
|
|
</ul>
|
|
|
|
</div>
|
|
</div>
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="Manual.html">LAMMPS</a>
|
|
</nav>
|
|
|
|
<div class="wy-nav-content">
|
|
<div class="rst-content style-external-links">
|
|
<div role="navigation" aria-label="Page navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html" class="icon icon-home" aria-label="Home"></a></li>
|
|
<li class="breadcrumb-item"><a href="Developer.html"><span class="section-number">4. </span>Information for Developers</a></li>
|
|
<li class="breadcrumb-item active"><span class="section-number">4.8. </span>Writing new styles</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
|
|
</li>
|
|
</ul><div class="rst-breadcrumbs-buttons" role="navigation" aria-label="Sequential page navigation">
|
|
<a href="Developer_flow.html" class="btn btn-neutral float-left" title="4.7. How a timestep works" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="Developer_write_pair.html" class="btn btn-neutral float-right" title="4.8.1. Writing new pair styles" accesskey="n">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
|
</div>
|
|
<hr/>
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
|
<section id="writing-new-styles">
|
|
<h1><span class="section-number">4.8. </span>Writing new styles<a class="headerlink" href="#writing-new-styles" title="Link to this heading"></a></h1>
|
|
<p>The <a class="reference internal" href="Modify.html"><span class="doc">Modifying & extending LAMMPS</span></a> section of the manual gives an overview of how LAMMPS can
|
|
be extended by writing new classes that derive from existing
|
|
parent classes in LAMMPS. Here, some specific coding
|
|
details are provided for writing code for LAMMPS.</p>
|
|
<div class="toctree-wrapper compound">
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_pair.html">4.8.1. Writing new pair styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_pair.html#package-and-build-system-considerations">4.8.2. Package and build system considerations</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_pair.html#case-1-a-pairwise-additive-model">4.8.3. Case 1: a pairwise additive model</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_pair.html#case-2-a-many-body-potential">4.8.4. Case 2: a many-body potential</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_pair.html#case-3-a-potential-requiring-communication">4.8.5. Case 3: a potential requiring communication</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_pair.html#case-4-potentials-without-a-compute-function">4.8.6. Case 4: potentials without a compute() function</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_fix.html">4.8.7. Writing a new fix style</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_command.html">4.8.8. Writing a new command style</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer_write_command.html#case-1-implementing-the-geturl-command">4.8.9. Case 1: Implementing the geturl command</a></li>
|
|
</ul>
|
|
</div>
|
|
</section>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
|
|
<a href="Developer_flow.html" class="btn btn-neutral float-left" title="4.7. How a timestep works" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="Developer_write_pair.html" class="btn btn-neutral float-right" title="4.8.1. Writing new pair styles" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
|
</div>
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>© Copyright 2003-2025 Sandia Corporation.</p>
|
|
</div>
|
|
|
|
Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a
|
|
<a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a>
|
|
provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
|
|
</footer>
|
|
</div>
|
|
</div>
|
|
</section>
|
|
</div>
|
|
<script>
|
|
jQuery(function () {
|
|
SphinxRtdTheme.Navigation.enable(false);
|
|
});
|
|
</script>
|
|
|
|
</body>
|
|
</html> |