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@ccp-nc/crystvis-js

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A Three.js based crystallographic visualisation tool

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</style><title>README</title></head><body><article class="markdown-body"><h1 id="crystvis-js">crystvis-js<a class="headerlink" href="#crystvis-js" title="Permanent link"></a></h1> <p>A <a href="https://threejs.org/">Three.js</a> based crystallographic visualisation tool. It reads multiple file formats and renders them with WebGL to a <code>canvas</code> element, allowing the user to interact with them. A few of the key functionality:</p> <ul> <li>visualize popular file formats as ball-and-stick structures, easily embedded within a webpage, with orbit mouse control for rotation and zooming;</li> <li>interactive visualisation responsive to user clicks via customizable callbacks;</li> <li>high definition text labels;</li> <li>advanced searching and selection functions to interact with specific subset of atoms (select by proximity, bonding, species and more);</li> <li>smart visualisation of molecular crystal: reconstruct full molecules across the periodic boundary;</li> <li>compute and display isosurfaces from volumetric data;</li> <li>visualize tensor data as ellipsoids centred on atoms.</li> </ul> <h3 id="supported-formats">Supported formats<a class="headerlink" href="#supported-formats" title="Permanent link"></a></h3> <p>The currently supported file formats are the following:</p> <ul> <li><strong>CIF</strong>, using <a href="https://github.com/stur86/crystcif-parse">crystcif-parse</a>;</li> <li><strong>XYZ</strong>, including Extended XYZ such as the one written by the <a href="https://wiki.fysik.dtu.dk/ase/">Atomic Simulation Environment</a>;</li> <li><strong>CELL</strong>, input file supported by the DFT package <a href="http://www.castep.org/">CASTEP</a>;</li> <li><strong>Magres</strong>, output file format for simulated NMR parameters used by CASTEP and Quantum Espresso and developed by the <a href="https://www.ccpnc.ac.uk/">CCP for NMR Crystallography</a>.</li> </ul> <h3 id="getting-started">Getting started<a class="headerlink" href="#getting-started" title="Permanent link"></a></h3> <p>In order to install <code>crystvis-js</code>, simply use the Node Package Manager:</p> <div class="highlight"><pre>npm install crystvis-js --save </pre></div> <p>You can then create a visualizer for your webpage by simply importing and instantiating it:</p> <div class="highlight"><pre><span class="kr">import</span> <span class="nx">CrystVis</span> <span class="nx">from</span> <span class="s1">&#39;crystvis-js&#39;</span><span class="p">;</span> <span class="kr">const</span> <span class="nx">visualizer</span> <span class="o">=</span> <span class="nx">CrystVis</span><span class="p">(</span><span class="s1">&#39;#target-id&#39;</span><span class="p">,</span> <span class="mi">800</span><span class="p">,</span> <span class="mi">600</span><span class="p">)</span> </pre></div> <p>will create an 800x600 canvas with the visualizer inside the element specified by the given selector. To load a model, simply load the contents of your file as a text string and then pass them to the visualizer&rsquo;s <code>loadModels</code> method:</p> <div class="highlight"><pre><span class="kd">var</span> <span class="nx">loaded</span> <span class="o">=</span> <span class="nx">visualizer</span><span class="p">.</span><span class="nx">loadModels</span><span class="p">(</span><span class="nx">contents</span><span class="p">);</span> <span class="nx">console</span><span class="p">.</span><span class="nx">log</span><span class="p">(</span><span class="s1">&#39;Models loaded: &#39;</span><span class="p">,</span> <span class="nx">loaded</span><span class="p">);</span> <span class="nx">visualizer</span><span class="p">.</span><span class="nx">displayModel</span><span class="p">(</span><span class="nx">loaded</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span> </pre></div> <h3 id="preparing-for-development">Preparing for development<a class="headerlink" href="#preparing-for-development" title="Permanent link"></a></h3> <p>If you want to develop for crystvis-js, you should follow these steps:</p> <ul> <li>fork the repository</li> <li>clone the forked repository locally to your system</li> <li>install all the required packages, <em>including the development dependencies</em>, with <code>npm install --production=false</code></li> </ul> <p>You&rsquo;re then ready to develop. In particular you can use:</p> <ul> <li><code>npm test</code> to run with Mocha the suite of tests found in <code>./test</code></li> <li><code>npm start</code> to start a server that includes the in-browser tests from <code>./test/test-html</code> as well as the demo from <code>./demo</code></li> <li><code>npm run docs</code> to compile the documents</li> <li><code>npm run deploy-docs</code> to compile the documents and then deploy them to the <code>gh-pages</code> branch of your repository</li> </ul> <h4 id="fonts-and-shaders">Fonts and shaders<a class="headerlink" href="#fonts-and-shaders" title="Permanent link"></a></h4> <p>Some additional steps are necessary when dealing with fonts and shaders. You generally shouldn&rsquo;t worry about these when working with most of the code, but in some special cases it might be necessary to do this.</p> <p>Fonts in crystvis-js need to be translated to a bitmap format to be usable. In other words, a regular font format (like a TTF file) must be rendered into a bitmap texture and a table of coordinates designating each letter to then be used in graphical rendering. This operation relies on the library <code>msdf-bmfont-xml</code> and is executed by running the command <code>npm run build-fonts</code>. The original fonts are found in the <code>./fonts</code> folder, and they get rendered to <code>./lib/assets/fonts</code>. This command needs only to be repeated if </p> <p>Shaders are provided as <code>.frag</code> and <code>.vert</code> files. Both shaders and font textures need to baked directly into the JavaScript files in order to be included in the final build. Since ESBuild (the package used to build crystvis-js) has a hard time dealing with them in the final pass, they get pre-baked with an additional step that only needs to be repeated whenever either of them changes. This consists of taking &ldquo;template&rdquo; JS files (for shaders it&rsquo;s <code>./lib/shaders/index.in.js</code>, for fonts <code>./lib/assets/fonts/bmpfonts.in.js</code>) and rebuilding them into final files with the assets imported in data URL form. The script to do this is <code>npm run build-resources</code>.</p></article></body></html>