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| | <h2> Contents </h2> |
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| | <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#coding">coding</a></li> |
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| | <h1>The tutorial 4th<a class="headerlink" href="#the-tutorial-4th" title="Link to this heading">#</a></h1> |
| | <p>Illustrates the simulation features built into the package for refinement purposes.</p> |
| | <blockquote> |
| | <div><p>Note: For general-purpose diffraction simulation, please refer to the standalone toolkit</p> |
| | </div></blockquote> |
| | <section id="coding"> |
| | <h2>coding<a class="headerlink" href="#coding" title="Link to this heading">#</a></h2> |
| | <blockquote> |
| | <div><p><strong>1. Save your diffraction data to the root directory and rename the file to <code class="docutils literal notranslate"><span class="pre">intensity.csv</span></code>.</strong></p> |
| | </div></blockquote> |
| | <div class="cell docutils container"> |
| | <div class="cell_input docutils container"> |
| | <div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># import PyXplore package</span> |
| | <span class="kn">from</span> <span class="nn">PyXplore</span> <span class="kn">import</span> <span class="n">WPEM</span> |
| | <span class="kn">import</span> <span class="nn">pandas</span> <span class="k">as</span> <span class="nn">pd</span> |
| | </pre></div> |
| | </div> |
| | </div> |
| | <div class="cell_output docutils container"> |
| | <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>██╗ ██╗██████╗ ███████╗███╗ ███╗ |
| | ██║ ██║██╔══██╗██╔════╝████╗ ████║ |
| | ██║ █╗ ██║██████╔╝█████╗ ██╔████╔██║ |
| | ██║███╗██║██╔═══╝ ██╔══╝ ██║╚██╔╝██║ |
| | ╚███╔███╔╝██║ ███████╗██║ ╚═╝ ██║ |
| | ╚══╝╚══╝ ╚═╝ ╚══════╝╚═╝ ╚═╝ |
| |
|
| | A Diffraction Refinement Software : WPEM |
| | Bin Cao, Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou) |
| | URL : https://github.com/Bin-Cao/WPEM |
| | Executed on : 2025-07-22 11:13:26 | Have a great day. |
| | ==================================================================================================== |
| | </pre></div> |
| | </div> |
| | </div> |
| | </div> |
| | <blockquote> |
| | <div><p>Save the <code class="docutils literal notranslate"><span class="pre">.cif</span></code> file in the root directory and generate its powder diffraction pattern.</p> |
| | </div></blockquote> |
| | <div class="cell docutils container"> |
| | <div class="cell_input docutils container"> |
| | <div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">_</span><span class="p">,</span><span class="n">_</span><span class="p">,</span><span class="n">_</span> <span class="o">=</span> <span class="n">WPEM</span><span class="o">.</span><span class="n">XRDSimulation</span><span class="p">(</span><span class="n">filepath</span><span class="o">=</span><span class="s1">'Mn2O3.cif'</span><span class="p">,</span><span class="n">two_theta_range</span><span class="o">=</span><span class="p">(</span><span class="mi">10</span><span class="p">,</span> <span class="mi">120</span><span class="p">,</span> <span class="mf">0.01</span><span class="p">),</span><span class="n">bacI</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span><span class="n">GrainSize</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span><span class="n">orientation</span><span class="o">=</span><span class="p">[</span><span class="o">-</span><span class="mf">0.2</span><span class="p">,</span> <span class="mf">0.3</span><span class="p">],</span><span class="n">thermo_vib</span><span class="o">=</span><span class="mf">0.2</span><span class="p">,</span><span class="n">zero_shift</span><span class="o">=</span><span class="mf">0.01</span><span class="p">)</span> |
| | </pre></div> |
| | </div> |
| | </div> |
| | <div class="cell_output docutils container"> |
| | <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>the space group of input crystal is : I 21 3 |
| | cif file parse completed |
| | atom locations claculated by parsed cif file |
| | </pre></div> |
| | </div> |
| | <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>retrieval of all reciprocal vectors satisfying the diffraction geometry is done |
| | extinction peaks are distinguished |
| | There are 43 extinction peaks |
| | Diffraction condition judgment end ! |
| | The input crystal system is: Cubic | The initial lattice constants : 9.41 9.41 9.41 90.0 90.0 90.0 |
| |
|
| |
|
| | WPEM simulates the peaks as the default Voigt functions |
| | Initilized with default peak's shape |
| | The nearest neighbor atoms are : ['Mn3+', 'O2-', 1.8337] |
| | </pre></div> |
| | </div> |
| | <img alt="../../_images/f4c785d068420e70ec2042397c3ff5b8b873c44328118d7a3929f902fefb3a10.png" src="../../_images/f4c785d068420e70ec2042397c3ff5b8b873c44328118d7a3929f902fefb3a10.png" /> |
| | <div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>XRD simulation process of WPEM is completed ! |
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| | <div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span><Figure size 640x480 with 0 Axes> |
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