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<title>pymatgen.symmetry.settings module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.symmetry.settings">
<span id="pymatgen-symmetry-settings-module"></span><h1>pymatgen.symmetry.settings module<a class="headerlink" href="#module-pymatgen.symmetry.settings" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation">
<em class="property">class </em><code class="descname">JonesFaithfulTransformation</code><span class="sig-paren">(</span><em>P</em>, <em>p</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Transform between settings using matrix P and origin shift vector p,
using same notation as reference.</p>
<p>Should initialize using <cite>from_transformation_string</cite> in Jones
faithful notation, given by a string specifying both a
transformation matrix and an origin shift, with parts delimited
by a semi-colon. Best shown by example:</p>
<ul class="simple">
<li><p><cite>a,b,c;0,0,0</cite> is the identity (no change)</p></li>
<li><p><cite>-b+c,a+c,-a+b+c;0,0,0</cite> is R3:r to R3:h (rhombohedral to
hexagonal setting)</p></li>
<li><p><cite>a,b,c;-1/4,-1/4,-1/4</cite> is Pnnn:1 to Pnnn:2 (change in origin
choice)</p></li>
<li><p><cite>b,c,a;-1/2,-1/2,-1/2</cite> is Bbab:1 to Ccca:2 (change settin
and origin)</p></li>
</ul>
<p>Can transform points (coords), lattices and symmetry operations.</p>
<p>Used for transforming magnetic space groups since these are
commonly used in multiple settings, due to needing to transform
between magnetic and non-magnetic settings.</p>
<p>See: International Tables for Crystallography (2016). Vol. A,
Chapter 1.5, pp. 75–106.</p>
<dl class="attribute">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.P">
<code class="descname">P</code><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.P" title="Permalink to this definition">¶</a></dt>
<dd><p>transformation matri</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift">
<em class="property">classmethod </em><code class="descname">from_origin_shift</code><span class="sig-paren">(</span><em>origin_shift='0</em>, <em>0</em>, <em>0'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation.from_origin_shift"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="classmethod">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_string">
<em class="property">classmethod </em><code class="descname">from_transformation_string</code><span class="sig-paren">(</span><em>transformation_string='a</em>, <em>b</em>, <em>c;0</em>, <em>0</em>, <em>0'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation.from_transformation_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Construct SpaceGroupTransformation from its transformation string.
:param P: matrix
:param p: origin shift vector
:return:</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse">
<code class="descname">inverse</code><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse" title="Permalink to this definition">¶</a></dt>
<dd><p>JonesFaithfulTransformation</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.p">
<code class="descname">p</code><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.p" title="Permalink to this definition">¶</a></dt>
<dd><p>translation vector</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string">
<em class="property">static </em><code class="descname">parse_transformation_string</code><span class="sig-paren">(</span><em>transformation_string='a</em>, <em>b</em>, <em>c;0</em>, <em>0</em>, <em>0'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation.parse_transformation_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords">
<code class="descname">transform_coords</code><span class="sig-paren">(</span><em>coords</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation.transform_coords"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords" title="Permalink to this definition">¶</a></dt>
<dd><p>Takes a list of co-ordinates and transforms them.
:param coords: List of coords
:return:</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice">
<code class="descname">transform_lattice</code><span class="sig-paren">(</span><em>lattice</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation.transform_lattice"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice" title="Permalink to this definition">¶</a></dt>
<dd><p>Takes a Lattice object and transforms it.
:param lattice: Lattice
:return:</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop">
<code class="descname">transform_symmop</code><span class="sig-paren">(</span><em>symmop</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/symmetry/settings.html#JonesFaithfulTransformation.transform_symmop"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop" title="Permalink to this definition">¶</a></dt>
<dd><p>Takes a symmetry operation and transforms it.
:param symmop: SymmOp or MagSymmOp
:return:</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string">
<code class="descname">transformation_string</code><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string" title="Permalink to this definition">¶</a></dt>
<dd><p>transformation string</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
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