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<li class="toctree-l2"><a class="reference internal" href="Modify_pair.html">3.6. Pair styles</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">3.7. Bond, angle, dihedral, improper styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Modify_gran_sub_mod.html">3.16. Granular Sub-Model styles</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Modify_thermo.html">3.17. Thermodynamic output options</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Modify_variable.html">3.18. Variable options</a></li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="bond-angle-dihedral-improper-styles">
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<h1><span class="section-number">3.7. </span>Bond, angle, dihedral, improper styles<a class="headerlink" href="#bond-angle-dihedral-improper-styles" title="Link to this heading"></a></h1>
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<p>Classes that compute molecular interactions are derived from the Bond,
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Angle, Dihedral, and Improper classes. New styles can be created to
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add new potentials to LAMMPS.</p>
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<p>Bond_harmonic.cpp is the simplest example of a bond style. Ditto for
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the harmonic forms of the angle, dihedral, and improper style
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commands.</p>
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<p>Here is a brief description of common methods you define in your
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new derived class. See bond.h, angle.h, dihedral.h, and improper.h
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for details and specific additional methods.</p>
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<table class="docutils align-default">
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<thead>
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<tr class="row-odd"><th class="head"><p>Required</p></th>
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<th class="head"><p>“pure” methods that <em>must</em> be overridden in a derived class</p></th>
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</tr>
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</thead>
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<tbody>
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<tr class="row-even"><td><p>compute</p></td>
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<td><p>compute the molecular interactions for all listed items</p></td>
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</tr>
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<tr class="row-odd"><td><p>coeff</p></td>
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<td><p>set coefficients for one type</p></td>
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</tr>
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<tr class="row-even"><td><p>equilibrium_distance</p></td>
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<td><p>length of bond, used by SHAKE (bond styles only)</p></td>
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</tr>
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<tr class="row-odd"><td><p>equilibrium_angle</p></td>
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<td><p>opening of angle, used by SHAKE (angle styles only)</p></td>
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</tr>
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<tr class="row-even"><td><p>write & read_restart</p></td>
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<td><p>writes/reads coeffs to restart files</p></td>
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</tr>
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<tr class="row-odd"><td><p>single</p></td>
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<td><p>force/r (bond styles only) and energy of a single bond or angle</p></td>
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</tr>
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</tbody>
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</table>
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<table class="docutils align-default">
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<thead>
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<tr class="row-odd"><th class="head"><p>Optional</p></th>
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<th class="head"><p>methods that have a default or dummy implementation</p></th>
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</tr>
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</thead>
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<tbody>
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<tr class="row-even"><td><p>init</p></td>
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<td><p>check if all coefficients are set, calls init_style()</p></td>
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</tr>
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<tr class="row-odd"><td><p>init_style</p></td>
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<td><p>check if style specific conditions are met</p></td>
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</tr>
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<tr class="row-even"><td><p>settings</p></td>
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<td><p>apply global settings for all types</p></td>
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</tr>
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<tr class="row-odd"><td><p>write & read_restart_settings</p></td>
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<td><p>writes/reads global style settings to restart files</p></td>
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</tr>
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<tr class="row-even"><td><p>write_data</p></td>
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<td><p>write corresponding Coeffs section(s) in data file</p></td>
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</tr>
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<tr class="row-odd"><td><p>memory_usage</p></td>
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<td><p>tally memory allocated by the style</p></td>
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</tr>
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<tr class="row-even"><td><p>extract</p></td>
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<td><p>provide access to internal data (bond or angle styles only)</p></td>
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</tr>
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<tr class="row-odd"><td><p>reinit</p></td>
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<td><p>reset all type-based parameters, called by fix adapt (bonds only)</p></td>
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</tr>
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<tr class="row-even"><td><p>pack & unpack_forward_comm</p></td>
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<td><p>copy data to and from buffer in forward communication (bonds only)</p></td>
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</tr>
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<tr class="row-odd"><td><p>pack & unpack_reverse_comm</p></td>
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<td><p>copy data to and from buffer in reverse communication (bonds only)</p></td>
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</tr>
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</tbody>
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</table>
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<p>Here is a list of flags or settings that should be set in the
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constructor of the derived class when they differ from the default
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setting.</p>
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<table class="docutils align-default">
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<thead>
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<tr class="row-odd"><th class="head"><p>Name of flag</p></th>
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<th class="head"><p>Description</p></th>
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<th class="head"><p>default</p></th>
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</tr>
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</thead>
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<tbody>
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<tr class="row-even"><td><p>writedata</p></td>
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<td><p>1 if write_data() is implemented</p></td>
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<td><p>1</p></td>
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</tr>
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<tr class="row-odd"><td><p>single_extra</p></td>
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<td><p>number of extra single values calculated (bond styles only)</p></td>
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<td><p>0</p></td>
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</tr>
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<tr class="row-even"><td><p>partial_flag</p></td>
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<td><p>1 if bond type can be set to 0 and deleted (bond styles only)</p></td>
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<td><p>0</p></td>
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</tr>
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<tr class="row-odd"><td><p>reinitflag</p></td>
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<td><p>1 if style has reinit() and is compatible with fix adapt</p></td>
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<td><p>1</p></td>
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</tr>
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<tr class="row-even"><td><p>comm_forward</p></td>
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<td><p>size of buffer (in doubles) for forward communication (bond styles only)</p></td>
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<td><p>0</p></td>
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</tr>
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<tr class="row-odd"><td><p>comm_reverse</p></td>
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<td><p>size of buffer (in doubles) for reverse communication (bond styles only)</p></td>
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<td><p>0</p></td>
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</tr>
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<tr class="row-even"><td><p>comm_reverse_off</p></td>
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<td><p>size of buffer for reverse communication with newton off (bond styles only)</p></td>
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<td><p>0</p></td>
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</tr>
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</tbody>
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</table>
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</section>
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