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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="thermodynamic-output-options">
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<h1><span class="section-number">3.17. </span>Thermodynamic output options<a class="headerlink" href="#thermodynamic-output-options" title="Link to this heading"></a></h1>
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<p>The <code class="docutils literal notranslate"><span class="pre">Thermo</span></code> class computes and prints thermodynamic information to
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the screen and log file; see the files <code class="docutils literal notranslate"><span class="pre">thermo.cpp</span></code> and <code class="docutils literal notranslate"><span class="pre">thermo.h</span></code>.</p>
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<p>There are four styles defined in <code class="docutils literal notranslate"><span class="pre">thermo.cpp</span></code>: “one”, “multi”, “yaml”,
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and “custom”. The “custom” style allows the user to explicitly list
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keywords for individual quantities to print when thermodynamic output is
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generated. The others have a fixed list of keywords. See the
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<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command for a list of available
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quantities. The formatting of the “custom” style defaults to the “one”
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style, but can be adapted using <a class="reference internal" href="thermo_modify.html"><span class="doc">thermo_modify line</span></a>.</p>
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<p>The thermo styles (one, multi, etc) are defined by lists of keywords
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with associated formats for integer and floating point numbers and
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identified by an enumerator constant. Adding a new style thus mostly
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requires defining a new list of keywords and the associated formats and
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then inserting the required output processing where the enumerators are
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identified. Search for the word “CUSTOMIZATION” with references to
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“thermo style” in the <code class="docutils literal notranslate"><span class="pre">thermo.cpp</span></code> file to see the locations where
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code will need to be added. The member function <code class="docutils literal notranslate"><span class="pre">Thermo::header()</span></code>
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prints output at the very beginning of a thermodynamic output block and
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can be used to print column headers or other front matter. The member
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function <code class="docutils literal notranslate"><span class="pre">Thermo::footer()</span></code> prints output at the end of a
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thermodynamic output block. The formatting of the output is done by
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assembling a “line” (which may span multiple lines if the style inserts
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newline characters (”n” as in the “multi” style).</p>
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<p>New thermodynamic keywords can also be added to <code class="docutils literal notranslate"><span class="pre">thermo.cpp</span></code> to
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compute new quantities for output. Search for the word “CUSTOMIZATION”
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with references to “keyword” in <code class="docutils literal notranslate"><span class="pre">thermo.cpp</span></code> to see the several
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locations where code will need to be added. Effectively, you need to
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define a member function that computes the property, add an if statement
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in <code class="docutils literal notranslate"><span class="pre">Thermo::parse_fields()</span></code> where the corresponding header string for
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the keyword and the function pointer is registered by calling the
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<code class="docutils literal notranslate"><span class="pre">Thermo::addfield()</span></code> method, and add an if statement in
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<code class="docutils literal notranslate"><span class="pre">Thermo::evaluate_keyword()</span></code> which is called from the <code class="docutils literal notranslate"><span class="pre">Variable</span></code>
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class when a thermo keyword is encountered.</p>
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<div class="admonition note">
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<p class="admonition-title">Note</p>
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<p>The third argument to <code class="docutils literal notranslate"><span class="pre">Thermo::addfield()</span></code> is a flag indicating
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whether the function for the keyword computes a floating point
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(FLOAT), regular integer (INT), or big integer (BIGINT) value. This
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information is used for formatting the thermodynamic output. Inside
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the function the result must then be stored either in the <code class="docutils literal notranslate"><span class="pre">dvalue</span></code>,
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<code class="docutils literal notranslate"><span class="pre">ivalue</span></code> or <code class="docutils literal notranslate"><span class="pre">bivalue</span></code> member variable, respectively.</p>
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</div>
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<p>Since the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> command allows to
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use output of quantities calculated by <a class="reference internal" href="fix.html"><span class="doc">fixes</span></a>,
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<a class="reference internal" href="compute.html"><span class="doc">computes</span></a>, and <a class="reference internal" href="variable.html"><span class="doc">variables</span></a>, it may often
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be simpler to compute what you wish via one of those constructs, rather
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than by adding a new keyword to the thermo_style command.</p>
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