diff --git a/doc/compute_angle.html b/doc/compute_angle.html new file mode 100644 index 000000000..cb02702c1 --- /dev/null +++ b/doc/compute_angle.html @@ -0,0 +1,237 @@ + + +<!DOCTYPE html> +<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]--> +<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]--> +<head> + <meta charset="utf-8"> + + <meta name="viewport" content="width=device-width, initial-scale=1.0"> + + <title>compute angle command — LAMMPS documentation</title> + + + + + + + + + + + + + + + + <link rel="stylesheet" href="_static/css/theme.css" type="text/css" /> + + + + <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" /> + + + + <link rel="top" title="LAMMPS documentation" href="index.html"/> + + + <script src="_static/js/modernizr.min.js"></script> + +</head> + +<body class="wy-body-for-nav" role="document"> + + <div class="wy-grid-for-nav"> + + + <nav data-toggle="wy-nav-shift" class="wy-nav-side"> + <div class="wy-side-nav-search"> + + + + <a href="Manual.html" class="icon icon-home"> LAMMPS + + + + </a> + + +<div role="search"> + <form id="rtd-search-form" class="wy-form" action="search.html" method="get"> + <input type="text" name="q" placeholder="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="main navigation"> + + + + <ul> +<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li> +</ul> + + + + </div> + + </nav> + + <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"> + + + <nav class="wy-nav-top" role="navigation" aria-label="top navigation"> + <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"> + <div role="navigation" aria-label="breadcrumbs navigation"> + <ul class="wy-breadcrumbs"> + <li><a href="Manual.html">Docs</a> »</li> + + <li>compute angle command</li> + <li class="wy-breadcrumbs-aside"> + + + <a href="http://lammps.sandia.gov">Website</a> + <a href="Section_commands.html#comm">Commands</a> + + </li> + </ul> + <hr/> + +</div> + <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article"> + <div itemprop="articleBody"> + + <div class="section" id="compute-angle-command"> +<span id="index-0"></span><h1>compute angle command<a class="headerlink" href="#compute-angle-command" title="Permalink to this headline">¶</a></h1> +<div class="section" id="syntax"> +<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2> +<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID angle +</pre></div> +</div> +<ul class="simple"> +<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li> +<li>angle = style name of this compute command</li> +</ul> +</div> +<div class="section" id="examples"> +<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2> +<div class="highlight-python"><div class="highlight"><pre>compute 1 all angle +</pre></div> +</div> +</div> +<div class="section" id="description"> +<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2> +<p>Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the “angle_style +hybrid” angle_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored.</p> +<p>This compute is useful when using <a class="reference internal" href="angle_hybrid.html"><em>angle_style hybrid</em></a> if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles.</p> +<p><strong>Output info:</strong></p> +<p>This compute calculates a global vector of length N where N is the +number of sub_styles defined by the <a class="reference internal" href="angle_style.html"><em>angle_style hybrid</em></a> command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output +options.</p> +<p>The vector values are “extensive” and will be in energy +<a class="reference internal" href="units.html"><em>units</em></a>.</p> +</div> +<div class="section" id="restrictions"> +<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2> +<blockquote> +<div>none</div></blockquote> +</div> +<div class="section" id="related-commands"> +<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2> +<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a></p> +<p><strong>Default:</strong> none</p> +</div> +</div> + + + </div> + </div> + <footer> + + + <hr/> + + <div role="contentinfo"> + <p> + © Copyright 2013 Sandia Corporation. + </p> + </div> + Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>. + +</footer> + + </div> + </div> + + </section> + + </div> + + + + + + <script type="text/javascript"> + var DOCUMENTATION_OPTIONS = { + URL_ROOT:'./', + VERSION:'', + COLLAPSE_INDEX:false, + FILE_SUFFIX:'.html', + HAS_SOURCE: true + }; + </script> + <script type="text/javascript" src="_static/jquery.js"></script> + <script type="text/javascript" src="_static/underscore.js"></script> + <script type="text/javascript" src="_static/doctools.js"></script> + <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script> + + + + + + <script type="text/javascript" src="_static/js/theme.js"></script> + + + + + <script type="text/javascript"> + jQuery(function () { + SphinxRtdTheme.StickyNav.enable(); + }); + </script> + + +</body> +</html> \ No newline at end of file diff --git a/doc/compute_angle.rst b/doc/compute_angle.rst new file mode 100644 index 000000000..91df79f90 --- /dev/null +++ b/doc/compute_angle.rst @@ -0,0 +1,60 @@ +.. index:: compute angle + +compute angle command +===================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID angle + +* ID, group-ID are documented in :doc:`compute <compute>` command +* angle = style name of this compute command + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all angle + +Description +""""""""""" + +Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the "angle_style +hybrid" angle_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored. + +This compute is useful when using :doc:`angle_style hybrid <angle_hybrid>` if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See :ref:`this section <howto_15>` for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units <units>`. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe <compute_pe>`, :doc:`compute pair <compute_pair>` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm diff --git a/doc/compute_angle.txt b/doc/compute_angle.txt new file mode 100644 index 000000000..2c363ce8f --- /dev/null +++ b/doc/compute_angle.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute angle command :h3 + +[Syntax:] + +compute ID group-ID angle :pre + +ID, group-ID are documented in "compute"_compute.html command +angle = style name of this compute command :ul + +[Examples:] + +compute 1 all angle :pre + +[Description:] + +Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the "angle_style +hybrid" angle_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored. + +This compute is useful when using "angle_style +hybrid"_angle_hybrid.html if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles. + +[Output info:] + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the "angle_style +hybrid"_angle_style.html command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See "this +section"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +"units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pair"_compute_pair.html + +[Default:] none diff --git a/doc/compute_dihedral.html b/doc/compute_dihedral.html new file mode 100644 index 000000000..9b66c341d --- /dev/null +++ b/doc/compute_dihedral.html @@ -0,0 +1,236 @@ + + +<!DOCTYPE html> +<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]--> +<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]--> +<head> + <meta charset="utf-8"> + + <meta name="viewport" content="width=device-width, initial-scale=1.0"> + + <title>compute dihedral command — LAMMPS documentation</title> + + + + + + + + + + + + + + + + <link rel="stylesheet" href="_static/css/theme.css" type="text/css" /> + + + + <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" /> + + + + <link rel="top" title="LAMMPS documentation" href="index.html"/> + + + <script src="_static/js/modernizr.min.js"></script> + +</head> + +<body class="wy-body-for-nav" role="document"> + + <div class="wy-grid-for-nav"> + + + <nav data-toggle="wy-nav-shift" class="wy-nav-side"> + <div class="wy-side-nav-search"> + + + + <a href="Manual.html" class="icon icon-home"> LAMMPS + + + + </a> + + +<div role="search"> + <form id="rtd-search-form" class="wy-form" action="search.html" method="get"> + <input type="text" name="q" placeholder="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="main navigation"> + + + + <ul> +<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li> +<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li> +</ul> + + + + </div> + + </nav> + + <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"> + + + <nav class="wy-nav-top" role="navigation" aria-label="top navigation"> + <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"> + <div role="navigation" aria-label="breadcrumbs navigation"> + <ul class="wy-breadcrumbs"> + <li><a href="Manual.html">Docs</a> »</li> + + <li>compute dihedral command</li> + <li class="wy-breadcrumbs-aside"> + + + <a href="http://lammps.sandia.gov">Website</a> + <a href="Section_commands.html#comm">Commands</a> + + </li> + </ul> + <hr/> + +</div> + <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article"> + <div itemprop="articleBody"> + + <div class="section" id="compute-dihedral-command"> +<span id="index-0"></span><h1>compute dihedral command<a class="headerlink" href="#compute-dihedral-command" title="Permalink to this headline">¶</a></h1> +<div class="section" id="syntax"> +<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2> +<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dihedral +</pre></div> +</div> +<ul class="simple"> +<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li> +<li>dihedral = style name of this compute command</li> +</ul> +</div> +<div class="section" id="examples"> +<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2> +<div class="highlight-python"><div class="highlight"><pre>compute 1 all dihedral +</pre></div> +</div> +</div> +<div class="section" id="description"> +<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2> +<p>Define a computation that extracts the dihedral energy calculated by +each of the dihedral sub-styles used in the <a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored.</p> +<p>This compute is useful when using <a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles.</p> +<p><strong>Output info:</strong></p> +<p>This compute calculates a global vector of length N where N is the +number of sub_styles defined by the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style hybrid</em></a> command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output +options.</p> +<p>The vector values are “extensive” and will be in energy +<a class="reference internal" href="units.html"><em>units</em></a>.</p> +</div> +<div class="section" id="restrictions"> +<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2> +<blockquote> +<div>none</div></blockquote> +</div> +<div class="section" id="related-commands"> +<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2> +<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a></p> +<p><strong>Default:</strong> none</p> +</div> +</div> + + + </div> + </div> + <footer> + + + <hr/> + + <div role="contentinfo"> + <p> + © Copyright 2013 Sandia Corporation. + </p> + </div> + Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>. + +</footer> + + </div> + </div> + + </section> + + </div> + + + + + + <script type="text/javascript"> + var DOCUMENTATION_OPTIONS = { + URL_ROOT:'./', + VERSION:'', + COLLAPSE_INDEX:false, + FILE_SUFFIX:'.html', + HAS_SOURCE: true + }; + </script> + <script type="text/javascript" src="_static/jquery.js"></script> + <script type="text/javascript" src="_static/underscore.js"></script> + <script type="text/javascript" src="_static/doctools.js"></script> + <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script> + + + + + + <script type="text/javascript" src="_static/js/theme.js"></script> + + + + + <script type="text/javascript"> + jQuery(function () { + SphinxRtdTheme.StickyNav.enable(); + }); + </script> + + +</body> +</html> \ No newline at end of file diff --git a/doc/compute_dihedral.rst b/doc/compute_dihedral.rst new file mode 100644 index 000000000..8c0281e40 --- /dev/null +++ b/doc/compute_dihedral.rst @@ -0,0 +1,59 @@ +.. index:: compute dihedral + +compute dihedral command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID dihedral + +* ID, group-ID are documented in :doc:`compute <compute>` command +* dihedral = style name of this compute command + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all dihedral + +Description +""""""""""" + +Define a computation that extracts the dihedral energy calculated by +each of the dihedral sub-styles used in the :doc:`dihedral_style hybrid <dihedral_hybrid>` command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using :doc:`dihedral_style hybrid <dihedral_hybrid>` if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the :doc:`dihedral_style hybrid <dihedral_style>` command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See :ref:`this section <howto_15>` for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units <units>`. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe <compute_pe>`, :doc:`compute pair <compute_pair>` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm diff --git a/doc/compute_dihedral.txt b/doc/compute_dihedral.txt new file mode 100644 index 000000000..a3c3dff8d --- /dev/null +++ b/doc/compute_dihedral.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute dihedral command :h3 + +[Syntax:] + +compute ID group-ID dihedral :pre + +ID, group-ID are documented in "compute"_compute.html command +dihedral = style name of this compute command :ul + +[Examples:] + +compute 1 all dihedral :pre + +[Description:] + +Define a computation that extracts the dihedral energy calculated by +each of the dihedral sub-styles used in the "dihedral_style +hybrid"_dihedral_hybrid.html command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using "dihedral_style +hybrid"_dihedral_hybrid.html if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +[Output info:] + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the "dihedral_style +hybrid"_dihedral_style.html command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See "this +section"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +"units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pair"_compute_pair.html + +[Default:] none diff --git a/doc/compute_improper.html b/doc/compute_improper.html new file mode 100644 index 000000000..13b63e064 --- /dev/null +++ b/doc/compute_improper.html @@ -0,0 +1,236 @@ + + +<!DOCTYPE html> +<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]--> +<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]--> +<head> + <meta charset="utf-8"> + + <meta name="viewport" content="width=device-width, initial-scale=1.0"> + + <title>compute improper command — LAMMPS documentation</title> + + + + + + + + + + + + + + + + <link rel="stylesheet" href="_static/css/theme.css" type="text/css" /> + + + + <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" /> + + + + <link rel="top" title="LAMMPS documentation" href="index.html"/> + + + <script src="_static/js/modernizr.min.js"></script> + +</head> + +<body class="wy-body-for-nav" role="document"> + + <div class="wy-grid-for-nav"> + + + <nav data-toggle="wy-nav-shift" class="wy-nav-side"> + <div class="wy-side-nav-search"> + + + + <a href="Manual.html" class="icon icon-home"> LAMMPS + + + + </a> + + +<div role="search"> + <form id="rtd-search-form" class="wy-form" action="search.html" method="get"> + <input type="text" name="q" placeholder="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="main navigation"> + + + + <ul> +<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. 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Future and history</a></li> +</ul> + + + + </div> + + </nav> + + <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"> + + + <nav class="wy-nav-top" role="navigation" aria-label="top navigation"> + <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"> + <div role="navigation" aria-label="breadcrumbs navigation"> + <ul class="wy-breadcrumbs"> + <li><a href="Manual.html">Docs</a> »</li> + + <li>compute improper command</li> + <li class="wy-breadcrumbs-aside"> + + + <a href="http://lammps.sandia.gov">Website</a> + <a href="Section_commands.html#comm">Commands</a> + + </li> + </ul> + <hr/> + +</div> + <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article"> + <div itemprop="articleBody"> + + <div class="section" id="compute-improper-command"> +<span id="index-0"></span><h1>compute improper command<a class="headerlink" href="#compute-improper-command" title="Permalink to this headline">¶</a></h1> +<div class="section" id="syntax"> +<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2> +<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID improper +</pre></div> +</div> +<ul class="simple"> +<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li> +<li>improper = style name of this compute command</li> +</ul> +</div> +<div class="section" id="examples"> +<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2> +<div class="highlight-python"><div class="highlight"><pre>compute 1 all improper +</pre></div> +</div> +</div> +<div class="section" id="description"> +<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2> +<p>Define a computation that extracts the improper energy calculated by +each of the improper sub-styles used in the <a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored.</p> +<p>This compute is useful when using <a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles.</p> +<p><strong>Output info:</strong></p> +<p>This compute calculates a global vector of length N where N is the +number of sub_styles defined by the <a class="reference internal" href="improper_style.html"><em>improper_style hybrid</em></a> command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output +options.</p> +<p>The vector values are “extensive” and will be in energy +<a class="reference internal" href="units.html"><em>units</em></a>.</p> +</div> +<div class="section" id="restrictions"> +<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2> +<blockquote> +<div>none</div></blockquote> +</div> +<div class="section" id="related-commands"> +<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2> +<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a></p> +<p><strong>Default:</strong> none</p> +</div> +</div> + + + </div> + </div> + <footer> + + + <hr/> + + <div role="contentinfo"> + <p> + © Copyright 2013 Sandia Corporation. + </p> + </div> + Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>. + +</footer> + + </div> + </div> + + </section> + + </div> + + + + + + <script type="text/javascript"> + var DOCUMENTATION_OPTIONS = { + URL_ROOT:'./', + VERSION:'', + COLLAPSE_INDEX:false, + FILE_SUFFIX:'.html', + HAS_SOURCE: true + }; + </script> + <script type="text/javascript" src="_static/jquery.js"></script> + <script type="text/javascript" src="_static/underscore.js"></script> + <script type="text/javascript" src="_static/doctools.js"></script> + <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script> + <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script> + + + + + + <script type="text/javascript" src="_static/js/theme.js"></script> + + + + + <script type="text/javascript"> + jQuery(function () { + SphinxRtdTheme.StickyNav.enable(); + }); + </script> + + +</body> +</html> \ No newline at end of file diff --git a/doc/compute_improper.rst b/doc/compute_improper.rst new file mode 100644 index 000000000..ade78d6cb --- /dev/null +++ b/doc/compute_improper.rst @@ -0,0 +1,59 @@ +.. index:: compute improper + +compute improper command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID improper + +* ID, group-ID are documented in :doc:`compute <compute>` command +* improper = style name of this compute command + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all improper + +Description +""""""""""" + +Define a computation that extracts the improper energy calculated by +each of the improper sub-styles used in the :doc:`improper_style hybrid <improper_hybrid>` command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using :doc:`improper_style hybrid <improper_hybrid>` if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the :doc:`improper_style hybrid <improper_style>` command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See :ref:`this section <howto_15>` for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units <units>`. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe <compute_pe>`, :doc:`compute pair <compute_pair>` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm diff --git a/doc/compute_improper.txt b/doc/compute_improper.txt new file mode 100644 index 000000000..f0d2fa400 --- /dev/null +++ b/doc/compute_improper.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute improper command :h3 + +[Syntax:] + +compute ID group-ID improper :pre + +ID, group-ID are documented in "compute"_compute.html command +improper = style name of this compute command :ul + +[Examples:] + +compute 1 all improper :pre + +[Description:] + +Define a computation that extracts the improper energy calculated by +each of the improper sub-styles used in the "improper_style +hybrid"_improper_hybrid.html command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using "improper_style +hybrid"_improper_hybrid.html if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +[Output info:] + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the "improper_style +hybrid"_improper_style.html command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See "this +section"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +"units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pair"_compute_pair.html + +[Default:] none