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+<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Crystals · Electrum.jl</title><meta name="title" content="Crystals · Electrum.jl"/><meta property="og:title" content="Crystals · Electrum.jl"/><meta property="twitter:title" content="Crystals · Electrum.jl"/><meta name="description" content="Documentation for Electrum.jl."/><meta property="og:description" content="Documentation for Electrum.jl."/><meta property="twitter:description" content="Documentation for Electrum.jl."/><script data-outdated-warner src="../assets/warner.js"></script><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.050/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.2/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.16.8/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL=".."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="../assets/documenter.js"></script><script src="../search_index.js"></script><script src="../siteinfo.js"></script><script src="../../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="../assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit"><a href="../index.html">Electrum.jl</a></span></div><button class="docs-search-query input is-rounded is-small is-clickable my-2 mx-auto py-1 px-2" id="documenter-search-query">Search docs (Ctrl + /)</button><ul class="docs-menu"><li><a class="tocitem" href="../index.html">Home</a></li><li><a class="tocitem" href="../lattices.html">Lattices</a></li><li><a class="tocitem" href="../atoms.html">Atoms and crystals</a></li><li><a class="tocitem" href="../grids.html">Data grids</a></li><li><a class="tocitem" href="../filetypes.html">File formats</a></li><li><span class="tocitem">API</span><ul><li><a class="tocitem" href="lattices.html">Lattices</a></li><li><a class="tocitem" href="atoms.html">Atoms</a></li><li class="is-active"><a class="tocitem" href="crystals.html">Crystals</a><ul class="internal"><li><a class="tocitem" href="#Constructors-and-types"><span>Constructors and types</span></a></li><li><a class="tocitem" href="#Methods"><span>Methods</span></a></li></ul></li><li><a class="tocitem" href="data.html">Crystal data</a></li><li><a class="tocitem" href="filetypes.html">File formats</a></li></ul></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><a class="docs-sidebar-button docs-navbar-link fa-solid fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a><nav class="breadcrumb"><ul class="is-hidden-mobile"><li><a class="is-disabled">API</a></li><li class="is-active"><a href="crystals.html">Crystals</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href="crystals.html">Crystals</a></li></ul></nav><div class="docs-right"><a class="docs-navbar-link" href="https://github.com/brainandforce/Electrum.jl" title="View the repository on GitHub"><span class="docs-icon fa-brands"></span><span class="docs-label is-hidden-touch">GitHub</span></a><a class="docs-navbar-link" href="https://github.com/brainandforce/Electrum.jl/blob/main/docs/src/api/crystals.md" title="Edit source on GitHub"><span class="docs-icon fa-solid"></span></a><a class="docs-settings-button docs-navbar-link fa-solid fa-gear" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-article-toggle-button fa-solid fa-chevron-up" id="documenter-article-toggle-button" href="javascript:;" title="Collapse all docstrings"></a></div></header><article class="content" id="documenter-page"><h1 id="Crystals"><a class="docs-heading-anchor" href="#Crystals">Crystals</a><a id="Crystals-1"></a><a class="docs-heading-anchor-permalink" href="#Crystals" title="Permalink"></a></h1><h2 id="Constructors-and-types"><a class="docs-heading-anchor" href="#Constructors-and-types">Constructors and types</a><a id="Constructors-and-types-1"></a><a class="docs-heading-anchor-permalink" href="#Constructors-and-types" title="Permalink"></a></h2><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="Electrum.AbstractCrystal" href="#Electrum.AbstractCrystal"><code>Electrum.AbstractCrystal</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">AbstractCrystal{D}</code></pre><p>A crystal structure in <code>D</code> dimensions, containing information about the lattice, space group, and atoms contained within the crystal.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/brainandforce/Electrum.jl/blob/673c9fdc155b1264e93dafde1df6f991964099da/src/crystals.jl#L1-L6">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="Electrum.Crystal" href="#Electrum.Crystal"><code>Electrum.Crystal</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">Crystal{D} &lt;: AbstractCrystal{D}</code></pre><p>A crystal structure in <code>D</code> dimensions. Contains information about the lattice, space group, and atoms. This is a mutable data structure.</p><p>At minimum, a list of atomic positions (as an <code>AtomList</code>) is needed to generate a <code>Crystal</code>. Optionally, space group number and the origin of the space group may be provided.</p><p>A transform may also be specified that converts the basis vectors of the <code>AtomList</code> to a favored representation, most often the conventional lattice. If it is not specified, it is filled with an identity matrix by default. The matrix is right-multiplied with the basis vectors to produce the favored representation. Because the rows of the transformation naturally correspond to the operations performed on each constituent basis vector, it may be easier to enter the transform as a transpose (or equivalently, an adjoint) when entered manually.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/brainandforce/Electrum.jl/blob/673c9fdc155b1264e93dafde1df6f991964099da/src/crystals.jl#L10-L25">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="Electrum.CrystalWithDatasets" href="#Electrum.CrystalWithDatasets"><code>Electrum.CrystalWithDatasets</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">CrystalWithDatasets{D,K,V} &lt;: AbstractCrystal{D}</code></pre><p>A pairing of a <code>Crystal{D}</code> and a <code>Dict{K,V}</code> which allows for access to associated datasets.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/brainandforce/Electrum.jl/blob/673c9fdc155b1264e93dafde1df6f991964099da/src/crystals.jl#L63-L67">source</a></section></article><h2 id="Methods"><a class="docs-heading-anchor" href="#Methods">Methods</a><a id="Methods-1"></a><a class="docs-heading-anchor-permalink" href="#Methods" title="Permalink"></a></h2><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="Electrum.generators" href="#Electrum.generators"><code>Electrum.generators</code></a> — <span class="docstring-category">Function</span></header><section><div><pre><code class="language-julia hljs">generators(xtal::AbstractCrystal{D}) -&gt; PeriodicAtomList{D}</code></pre><p>Returns the list of generating atomic positions associated with a <code>Crystal</code> or <code>CrystalWithDatasets</code>.</p><p>Note that this does not convert the input to a <code>PeriodicAtomList</code> with all atomic positions; only the minimal set that&#39;s needed to generate the atoms given the space group symmetry. To enumerate all of the atoms, use <code>convert(PeriodicAtomList, xtal)</code> or <code>PeriodicAtomList(xtal)</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/brainandforce/Electrum.jl/blob/673c9fdc155b1264e93dafde1df6f991964099da/src/crystals.jl#L102-L111">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="Electrum.get_transform" href="#Electrum.get_transform"><code>Electrum.get_transform</code></a> — <span class="docstring-category">Function</span></header><section><div><pre><code class="language-julia hljs">get_transform(xtal::AbstractCrystal{D}) -&gt; SMatrix{D,D,Int}</code></pre><p>Returns the transformation matrix associated with an <code>AbstractCrystal</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/brainandforce/Electrum.jl/blob/673c9fdc155b1264e93dafde1df6f991964099da/src/crystals.jl#L137-L141">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="Electrum.set_transform!" href="#Electrum.set_transform!"><code>Electrum.set_transform!</code></a> — <span class="docstring-category">Function</span></header><section><div><pre><code class="language-julia hljs">set_transform!(xtal::AbstractCrystal, M) -&gt; AbstractCrystal</code></pre><p>Sets the transform supplied with an <code>AbstractCrystal</code>. The transform can be an integer matrix, vector, scalar, or <code>UniformScaling</code>, which is converted to an <code>SMatrix{D,D,Int}</code> when stored.</p><p>The function returns the modified input for convenience.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/brainandforce/Electrum.jl/blob/673c9fdc155b1264e93dafde1df6f991964099da/src/crystals.jl#L144-L151">source</a></section></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="atoms.html">« Atoms</a><a class="docs-footer-nextpage" href="data.html">Crystal data »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="auto">Automatic (OS)</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.2.0 on <span class="colophon-date" title="Thursday 30 November 2023 05:12">Thursday 30 November 2023</span>. Using Julia version 1.9.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>