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<h1>The tutorial 5th</h1>
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<h2> Contents </h2>
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<h1>The tutorial 5th<a class="headerlink" href="#the-tutorial-5th" title="Link to this heading">#</a></h1>
<p>Shows how to calculate atomic distances based on the radial distribution function derived from diffraction patterns.</p>
<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>
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>██╗ ██╗██████╗ ███████╗███╗ ███╗
██║ ██║██╔══██╗██╔════╝████╗ ████║
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╚███╔███╔╝██║ ███████╗██║ ╚═╝ ██║
╚══╝╚══╝ ╚═╝ ╚══════╝╚═╝ ╚═╝
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 11:06:32 | Have a great day.
====================================================================================================
</pre></div>
</div>
</div>
</div>
<blockquote>
<div><p><strong>2. Parse your diffraction data (<code class="docutils literal notranslate"><span class="pre">2θ</span></code>, intensity) and perform background processing.</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="n">intensity_csv</span> <span class="o">=</span> <span class="n">pd</span><span class="o">.</span><span class="n">read_csv</span><span class="p">(</span><span class="sa">r</span><span class="s1">&#39;intensity.csv&#39;</span><span class="p">,</span><span class="n">header</span><span class="o">=</span><span class="kc">None</span> <span class="p">)</span>
<span class="n">var</span> <span class="o">=</span> <span class="n">WPEM</span><span class="o">.</span><span class="n">BackgroundFit</span><span class="p">(</span><span class="n">intensity_csv</span><span class="p">,</span><span class="n">lowAngleRange</span><span class="o">=</span><span class="mf">3.8</span><span class="p">,</span><span class="n">poly_n</span><span class="o">=</span><span class="mi">12</span><span class="p">,</span><span class="n">bac_split</span><span class="o">=</span><span class="mi">8</span><span class="p">,</span><span class="n">bac_num</span><span class="o">=</span><span class="mi">100</span><span class="p">)</span>
</pre></div>
</div>
</div>
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<img alt="../../_images/198d89c1fe0df80d28e64e7923407a7eb6146420ede030df63e4b1aedb412ff3.png" src="../../_images/198d89c1fe0df80d28e64e7923407a7eb6146420ede030df63e4b1aedb412ff3.png" />
<img alt="../../_images/dbd9c98931627aa94f2069845881a0af95176ac30003dd4c430e879b7ca9568b.png" src="../../_images/dbd9c98931627aa94f2069845881a0af95176ac30003dd4c430e879b7ca9568b.png" />
<img alt="../../_images/a6584bddb6d21fbca1a7ebf77fa2722fae6ff7f8bb01397a52a7cb0d23d80ce6.png" src="../../_images/a6584bddb6d21fbca1a7ebf77fa2722fae6ff7f8bb01397a52a7cb0d23d80ce6.png" />
<img alt="../../_images/0b58998ae7da7745fd267485168fd0ece51a94fae597333c80783818f2e0a50c.png" src="../../_images/0b58998ae7da7745fd267485168fd0ece51a94fae597333c80783818f2e0a50c.png" />
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>================================
</pre></div>
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<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;Figure size 640x480 with 0 Axes&gt;
</pre></div>
</div>
</div>
</div>
<blockquote>
<div><p><strong>3. After running the code, a new folder named <code class="docutils literal notranslate"><span class="pre">ConvertedDocuments</span></code> will be created in the root directory. This folder contains the background information.</strong></p>
</div></blockquote>
<blockquote>
<div><p><strong>Copy the two important files — <code class="docutils literal notranslate"><span class="pre">bac.csv</span></code> and <code class="docutils literal notranslate"><span class="pre">no_bac_intensity.csv</span></code> — from <code class="docutils literal notranslate"><span class="pre">ConvertedDocuments</span></code> into the root directory, as they are required for the next steps.</strong></p>
</div></blockquote>
<blockquote>
<div><p><strong>Parse the <code class="docutils literal notranslate"><span class="pre">.cif</span></code> file as demonstrated in the crystal fitting section, and generate the <code class="docutils literal notranslate"><span class="pre">peak0.csv</span></code> file.</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"># The wavelength is set according to the actual light source</span>
<span class="n">wavelength</span> <span class="o">=</span> <span class="p">[</span><span class="mf">1.03</span><span class="p">]</span>
<span class="c1"># The file name of non-background data (2theta-intensity data)</span>
<span class="n">no_bac_intensity_file</span> <span class="o">=</span> <span class="s2">&quot;no_bac_intensity.csv&quot;</span>
<span class="c1"># The file name of raw/original data (2theta-intensity data)</span>
<span class="n">original_file</span> <span class="o">=</span> <span class="s2">&quot;intensity.csv&quot;</span>
<span class="c1"># The file name of background data (2theta-intensity data)</span>
<span class="n">bacground_file</span> <span class="o">=</span> <span class="s2">&quot;bac.csv&quot;</span>
<span class="c1"># Input the initial lattice constants {a, b, c, α, β, γ}, whose values need to be assumed at initialization.</span>
<span class="n">Lattice_constants</span> <span class="o">=</span> <span class="p">[[</span><span class="mf">17.53</span><span class="p">,</span><span class="mf">17.53</span><span class="p">,</span><span class="mf">6.47</span><span class="p">,</span><span class="mi">90</span><span class="p">,</span><span class="mi">90</span><span class="p">,</span><span class="mi">120</span><span class="p">],]</span>
<span class="c1"># Execute the model</span>
<span class="n">WPEM</span><span class="o">.</span><span class="n">XRDfit</span><span class="p">(</span>
<span class="n">wavelength</span><span class="p">,</span> <span class="n">var</span><span class="p">,</span> <span class="n">Lattice_constants</span><span class="p">,</span><span class="n">no_bac_intensity_file</span><span class="p">,</span> <span class="n">original_file</span><span class="p">,</span> <span class="n">bacground_file</span><span class="p">,</span>
<span class="n">subset_number</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span><span class="n">low_bound</span><span class="o">=</span><span class="mi">6</span><span class="p">,</span><span class="n">up_bound</span><span class="o">=</span><span class="mi">16</span><span class="p">,</span><span class="n">bta</span> <span class="o">=</span> <span class="mf">0.78</span><span class="p">,</span><span class="n">iter_max</span> <span class="o">=</span> <span class="mi">50</span><span class="p">,</span> <span class="n">asy_C</span> <span class="o">=</span> <span class="mi">0</span><span class="p">,</span><span class="n">InitializationEpoch</span><span class="o">=</span><span class="mi">0</span><span class="p">,</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>Started at Tue Jul 22 11:06:37 2025
Initialization
--------------------------------------------------------------------------------
Diffraction indexs have been obtained by WPEM
The input crystal system is: Hexagonal | The initial lattice constants : 17.53 17.53 6.47 90 90 120
—————————— Initilize the parameters by WPEM ——————————
Parameter initialization has been completed
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 0%| | 0/50 [00:00&lt;?, ?it/s]
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 2%|▉ | 1/50 [00:05&lt;04:14, 5.19s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 1-th iteration
[array([ 17.5303 , 17.5303 , 6.46268, 90. , 90. , 120. ])]
Rp:6.705 | Rwp:8.563 | Rsquare:2.703
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 4%|█▊ | 2/50 [00:10&lt;04:00, 5.02s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 2-th iteration
[array([ 17.52878, 17.52878, 6.45665, 90. , 90. , 120. ])]
Rp:5.644 | Rwp:7.336 | Rsquare:1.867
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 6%|██▋ | 3/50 [00:14&lt;03:47, 4.85s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 3-th iteration
[array([ 17.52798, 17.52798, 6.45154, 90. , 90. , 120. ])]
Rp:5.279 | Rwp:6.809 | Rsquare:1.619
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 8%|███▌ | 4/50 [00:19&lt;03:38, 4.76s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 4-th iteration
[array([ 17.52969, 17.52969, 6.44637, 90. , 90. , 120. ])]
Rp:5.010 | Rwp:6.429 | Rsquare:1.455
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 10%|████▍ | 5/50 [00:24&lt;03:32, 4.72s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 5-th iteration
[array([ 17.53209, 17.53209, 6.44193, 90. , 90. , 120. ])]
Rp:4.769 | Rwp:6.121 | Rsquare:1.324
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 12%|█████▎ | 6/50 [00:28&lt;03:25, 4.67s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 6-th iteration
[array([ 17.53448, 17.53448, 6.43842, 90. , 90. , 120. ])]
Rp:4.553 | Rwp:5.868 | Rsquare:1.221
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 14%|██████▏ | 7/50 [00:33&lt;03:19, 4.65s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 7-th iteration
[array([ 17.53661, 17.53661, 6.43579, 90. , 90. , 120. ])]
Rp:4.375 | Rwp:5.656 | Rsquare:1.138
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 16%|███████ | 8/50 [00:37&lt;03:14, 4.63s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 8-th iteration
[array([ 17.53843, 17.53843, 6.43389, 90. , 90. , 120. ])]
Rp:4.227 | Rwp:5.475 | Rsquare:1.067
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 18%|███████▉ | 9/50 [00:42&lt;03:09, 4.61s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 9-th iteration
[array([ 17.53994, 17.53994, 6.43257, 90. , 90. , 120. ])]
Rp:4.103 | Rwp:5.316 | Rsquare:1.007
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 20%|████████▌ | 10/50 [00:46&lt;03:04, 4.60s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 10-th iteration
[array([ 17.54114, 17.54114, 6.43171, 90. , 90. , 120. ])]
Rp:3.993 | Rwp:5.173 | Rsquare:0.953
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 22%|█████████▍ | 11/50 [00:51&lt;02:59, 4.61s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 11-th iteration
[array([ 17.54207, 17.54207, 6.43121, 90. , 90. , 120. ])]
Rp:3.893 | Rwp:5.044 | Rsquare:0.905
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 24%|██████████▎ | 12/50 [00:56&lt;02:54, 4.60s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 12-th iteration
[array([ 17.54274, 17.54274, 6.431 , 90. , 90. , 120. ])]
Rp:3.800 | Rwp:4.926 | Rsquare:0.862
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 26%|███████████▏ | 13/50 [01:00&lt;02:49, 4.58s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 13-th iteration
[array([ 17.54317, 17.54317, 6.43102, 90. , 90. , 120. ])]
Rp:3.715 | Rwp:4.817 | Rsquare:0.823
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 28%|████████████ | 14/50 [01:05&lt;02:47, 4.64s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 14-th iteration
[array([ 17.54341, 17.54341, 6.43122, 90. , 90. , 120. ])]
Rp:3.638 | Rwp:4.716 | Rsquare:0.786
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 30%|████████████▉ | 15/50 [01:10&lt;02:41, 4.63s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 15-th iteration
[array([ 17.54347, 17.54347, 6.43157, 90. , 90. , 120. ])]
Rp:3.567 | Rwp:4.621 | Rsquare:0.752
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 32%|█████████████▊ | 16/50 [01:14&lt;02:37, 4.63s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 16-th iteration
[array([ 17.5434 , 17.5434 , 6.43203, 90. , 90. , 120. ])]
Rp:3.499 | Rwp:4.533 | Rsquare:0.721
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 34%|██████████████▌ | 17/50 [01:19&lt;02:32, 4.63s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 17-th iteration
[array([ 17.54321, 17.54321, 6.43256, 90. , 90. , 120. ])]
Rp:3.434 | Rwp:4.451 | Rsquare:0.691
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 36%|███████████████▍ | 18/50 [01:23&lt;02:26, 4.58s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 18-th iteration
[array([ 17.54295, 17.54295, 6.43315, 90. , 90. , 120. ])]
Rp:3.374 | Rwp:4.374 | Rsquare:0.663
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 38%|████████████████▎ | 19/50 [01:29&lt;02:30, 4.85s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 19-th iteration
[array([ 17.54264, 17.54264, 6.43376, 90. , 90. , 120. ])]
Rp:3.318 | Rwp:4.302 | Rsquare:0.637
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 40%|█████████████████▏ | 20/50 [01:34&lt;02:33, 5.10s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 20-th iteration
[array([ 17.5423 , 17.5423 , 6.43439, 90. , 90. , 120. ])]
Rp:3.265 | Rwp:4.235 | Rsquare:0.612
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 42%|██████████████████ | 21/50 [01:39&lt;02:24, 4.98s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 21-th iteration
[array([ 17.54195, 17.54195, 6.435 , 90. , 90. , 120. ])]
Rp:3.215 | Rwp:4.173 | Rsquare:0.589
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 44%|██████████████████▉ | 22/50 [01:44&lt;02:17, 4.93s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 22-th iteration
[array([ 17.54161, 17.54161, 6.4356 , 90. , 90. , 120. ])]
Rp:3.168 | Rwp:4.114 | Rsquare:0.568
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 46%|███████████████████▊ | 23/50 [01:48&lt;02:10, 4.81s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 23-th iteration
[array([ 17.54128, 17.54128, 6.43617, 90. , 90. , 120. ])]
Rp:3.124 | Rwp:4.060 | Rsquare:0.548
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 48%|████████████████████▋ | 24/50 [01:53&lt;02:03, 4.76s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 24-th iteration
[array([ 17.54098, 17.54098, 6.43672, 90. , 90. , 120. ])]
Rp:3.083 | Rwp:4.010 | Rsquare:0.529
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 50%|█████████████████████▌ | 25/50 [01:58&lt;01:57, 4.68s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 25-th iteration
[array([ 17.5407 , 17.5407 , 6.43722, 90. , 90. , 120. ])]
Rp:3.044 | Rwp:3.963 | Rsquare:0.511
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 52%|██████████████████████▎ | 26/50 [02:02&lt;01:51, 4.65s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 26-th iteration
[array([ 17.54045, 17.54045, 6.43769, 90. , 90. , 120. ])]
Rp:3.008 | Rwp:3.920 | Rsquare:0.495
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 54%|███████████████████████▏ | 27/50 [02:07&lt;01:46, 4.61s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 27-th iteration
[array([ 17.54023, 17.54023, 6.43812, 90. , 90. , 120. ])]
Rp:2.974 | Rwp:3.880 | Rsquare:0.480
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 56%|████████████████████████ | 28/50 [02:11&lt;01:40, 4.56s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 28-th iteration
[array([ 17.54003, 17.54003, 6.43852, 90. , 90. , 120. ])]
Rp:2.942 | Rwp:3.842 | Rsquare:0.466
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 58%|████████████████████████▉ | 29/50 [02:16&lt;01:35, 4.54s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 29-th iteration
[array([ 17.53987, 17.53987, 6.43888, 90. , 90. , 120. ])]
Rp:2.912 | Rwp:3.808 | Rsquare:0.453
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 60%|█████████████████████████▊ | 30/50 [02:20&lt;01:30, 4.51s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 30-th iteration
[array([ 17.53973, 17.53973, 6.43921, 90. , 90. , 120. ])]
Rp:2.885 | Rwp:3.775 | Rsquare:0.440
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 62%|██████████████████████████▋ | 31/50 [02:25&lt;01:25, 4.49s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 31-th iteration
[array([ 17.53961, 17.53961, 6.43951, 90. , 90. , 120. ])]
Rp:2.858 | Rwp:3.745 | Rsquare:0.429
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 64%|███████████████████████████▌ | 32/50 [02:29&lt;01:20, 4.47s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 32-th iteration
[array([ 17.53951, 17.53951, 6.43978, 90. , 90. , 120. ])]
Rp:2.834 | Rwp:3.717 | Rsquare:0.418
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 66%|████████████████████████████▍ | 33/50 [02:33&lt;01:15, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 33-th iteration
[array([ 17.53942, 17.53942, 6.44003, 90. , 90. , 120. ])]
Rp:2.811 | Rwp:3.692 | Rsquare:0.408
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 68%|█████████████████████████████▏ | 34/50 [02:38&lt;01:11, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 34-th iteration
[array([ 17.53936, 17.53936, 6.44025, 90. , 90. , 120. ])]
Rp:2.789 | Rwp:3.668 | Rsquare:0.399
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 70%|██████████████████████████████ | 35/50 [02:42&lt;01:07, 4.48s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 35-th iteration
[array([ 17.5393 , 17.5393 , 6.44045, 90. , 90. , 120. ])]
Rp:2.768 | Rwp:3.645 | Rsquare:0.390
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 72%|██████████████████████████████▉ | 36/50 [02:47&lt;01:02, 4.45s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 36-th iteration
[array([ 17.53926, 17.53926, 6.44064, 90. , 90. , 120. ])]
Rp:2.749 | Rwp:3.624 | Rsquare:0.382
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 74%|███████████████████████████████▊ | 37/50 [02:51&lt;00:57, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 37-th iteration
[array([ 17.53922, 17.53922, 6.4408 , 90. , 90. , 120. ])]
Rp:2.730 | Rwp:3.605 | Rsquare:0.375
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 76%|████████████████████████████████▋ | 38/50 [02:56&lt;00:53, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 38-th iteration
[array([ 17.5392 , 17.5392 , 6.44095, 90. , 90. , 120. ])]
Rp:2.713 | Rwp:3.586 | Rsquare:0.368
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 78%|█████████████████████████████████▌ | 39/50 [03:00&lt;00:49, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 39-th iteration
[array([ 17.53918, 17.53918, 6.44109, 90. , 90. , 120. ])]
Rp:2.696 | Rwp:3.569 | Rsquare:0.361
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 80%|██████████████████████████████████▍ | 40/50 [03:05&lt;00:44, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 40-th iteration
[array([ 17.53917, 17.53917, 6.44122, 90. , 90. , 120. ])]
Rp:2.681 | Rwp:3.553 | Rsquare:0.355
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 82%|███████████████████████████████████▎ | 41/50 [03:09&lt;00:40, 4.46s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 41-th iteration
[array([ 17.53916, 17.53916, 6.44133, 90. , 90. , 120. ])]
Rp:2.666 | Rwp:3.538 | Rsquare:0.349
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 84%|████████████████████████████████████ | 42/50 [03:13&lt;00:35, 4.44s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 42-th iteration
[array([ 17.53915, 17.53915, 6.44143, 90. , 90. , 120. ])]
Rp:2.652 | Rwp:3.524 | Rsquare:0.344
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 86%|████████████████████████████████████▉ | 43/50 [03:18&lt;00:31, 4.44s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 43-th iteration
[array([ 17.53915, 17.53915, 6.44152, 90. , 90. , 120. ])]
Rp:2.638 | Rwp:3.511 | Rsquare:0.338
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 88%|█████████████████████████████████████▊ | 44/50 [03:22&lt;00:26, 4.42s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 44-th iteration
[array([ 17.53915, 17.53915, 6.44161, 90. , 90. , 120. ])]
Rp:2.626 | Rwp:3.499 | Rsquare:0.334
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 90%|██████████████████████████████████████▋ | 45/50 [03:27&lt;00:22, 4.42s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 45-th iteration
[array([ 17.53916, 17.53916, 6.44169, 90. , 90. , 120. ])]
Rp:2.613 | Rwp:3.487 | Rsquare:0.329
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 92%|███████████████████████████████████████▌ | 46/50 [03:31&lt;00:17, 4.44s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 46-th iteration
[array([ 17.53916, 17.53916, 6.44176, 90. , 90. , 120. ])]
Rp:2.602 | Rwp:3.476 | Rsquare:0.325
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 94%|████████████████████████████████████████▍ | 47/50 [03:36&lt;00:13, 4.42s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 47-th iteration
[array([ 17.53916, 17.53916, 6.44182, 90. , 90. , 120. ])]
Rp:2.590 | Rwp:3.466 | Rsquare:0.321
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 96%|█████████████████████████████████████████▎ | 48/50 [03:40&lt;00:08, 4.42s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 48-th iteration
[array([ 17.53917, 17.53917, 6.44188, 90. , 90. , 120. ])]
Rp:2.580 | Rwp:3.456 | Rsquare:0.317
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 98%|██████████████████████████████████████████▏| 49/50 [03:44&lt;00:04, 4.41s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 49-th iteration
[array([ 17.53918, 17.53918, 6.44194, 90. , 90. , 120. ])]
Rp:2.570 | Rwp:3.447 | Rsquare:0.313
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WARNING:tensorflow:From /Users/jacob/miniconda3/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>100%|███████████████████████████████████████████| 50/50 [03:49&lt;00:00, 4.40s/it]
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>100%|███████████████████████████████████████████| 50/50 [03:49&lt;00:00, 4.58s/it]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 50-th iteration
[array([ 17.53918, 17.53918, 6.44198, 90. , 90. , 120. ])]
Rp:2.561 | Rwp:3.439 | Rsquare:0.310
After update the background : Rp = 2.375 | Rwp = 3.429 | Rsquare = 0.296
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>
</pre></div>
</div>
<img alt="../../_images/d0140e8788bf50ee84a5949d208a9c8f5738506a8d1fac12dc089967d739a6b6.png" src="../../_images/d0140e8788bf50ee84a5949d208a9c8f5738506a8d1fac12dc089967d739a6b6.png" />
<img alt="../../_images/e9cf87a46b39dd7eacdbf48da1e434b299dd03916c167b0b3befb74334a06440.png" src="../../_images/e9cf87a46b39dd7eacdbf48da1e434b299dd03916c167b0b3befb74334a06440.png" />
<img alt="../../_images/07a15745c6aff3461fc516acad9ce399c4a64731d4a272a67ccafa84695c1b77.png" src="../../_images/07a15745c6aff3461fc516acad9ce399c4a64731d4a272a67ccafa84695c1b77.png" />
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Mass fraction without structure factor estimate in % : [100.0]
Saved at the result documents
50-th iterations, reach the maximum number of iteration steps.
Rp: 2.375
Rwp: 3.429
WPEM program running time : 0 hours 3 minute 53 second
</pre></div>
</div>
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>(&#39;0 hours 3 minute 53 second &#39;,
[array([ 17.53918, 17.53918, 6.44198, 90. , 90. , 120. ])])
</pre></div>
</div>
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;Figure size 640x480 with 0 Axes&gt;
</pre></div>
</div>
</div>
</div>
<blockquote>
<div><p>After processing the crystalline signals, the remaining signals corresponding to the amorphous phase are saved.</p>
</div></blockquote>
<blockquote>
<div><p>Fit the amorphous signal using the following code:</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">WPEM</span><span class="o">.</span><span class="n">Amorphous_fit</span><span class="p">(</span><span class="n">mix_component</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span> <span class="n">sigma2_coef</span> <span class="o">=</span> <span class="mf">0.5</span><span class="p">,</span> <span class="n">max_iter</span> <span class="o">=</span> <span class="mi">5000</span><span class="p">,</span><span class="n">peak_location</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span><span class="n">Wavelength</span><span class="o">=</span><span class="mf">1.03</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>Number of Iterations: 200
W_list: [1185.12819262 1119.26679446 1052.49632478]
mu_list: [ 7.76302399 12.68996442 13.71204058]
sigma2_list: [3.37732832 1.65921789 2.41546213]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 400
W_list: [1185.49473992 1152.83843531 1018.55813663]
mu_list: [ 7.76376354 12.69123709 13.74556784]
sigma2_list: [3.37853699 1.66719305 2.39450036]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 600
W_list: [1186.10248817 1191.37946561 979.40935807]
mu_list: [ 7.76504724 12.69074866 13.78980852]
sigma2_list: [3.38078704 1.67263895 2.36260016]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 800
W_list: [1186.78376803 1236.56598451 933.54155932]
mu_list: [ 7.76652543 12.69221187 13.84358608]
sigma2_list: [3.38347896 1.67746109 2.32449253]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 1000
W_list: [1187.55939546 1289.0345183 880.2973981 ]
mu_list: [ 7.76825618 12.69656684 13.90885422]
sigma2_list: [3.38675259 1.68141332 2.27913892]
Number of Iterations: 1200
W_list: [1188.47713266 1349.4010493 819.0131299 ]
mu_list: [ 7.77035791 12.70486694 13.98836335]
sigma2_list: [3.39086413 1.68427079 2.22487638]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 1400
W_list: [1189.61861585 1418.36859023 748.90410577]
mu_list: [ 7.77302613 12.71841302 14.08614601]
sigma2_list: [3.39622158 1.6859776 2.15914804]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 1600
W_list: [1191.11997088 1496.99409984 668.77724114]
mu_list: [ 7.77658348 12.73894492 14.20882298]
sigma2_list: [3.40349126 1.68678878 2.07753377]
Number of Iterations: 1800
W_list: [1193.22686579 1587.57903486 576.08541121]
mu_list: [ 7.78161574 12.76926333 14.36949945]
sigma2_list: [3.41389168 1.68754091 1.97077624]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 2000
W_list: [1196.53053388 1697.23401637 463.1267616 ]
mu_list: [ 7.78955272 12.81588326 14.60402761]
sigma2_list: [3.43044595 1.69048491 1.81193177]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Number of Iterations: 2200
W_list: [1204.30264349 1864.39879715 288.18987122]
mu_list: [ 7.80841706 12.91177567 15.12582788]
sigma2_list: [3.4703969 1.70617182 1.42301273]
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Convergence get at 2380 iterations!
W_list: [1197.27309131 2087.94594198 71.67227856]
mu_list: [ 7.79464934 13.08232997 16.57523755]
sigma2_list: [3.45031766 1.93333885 0.10433542]
estimated interatomic distances : 9.319730
Rp = 7.588248351119466
</pre></div>
</div>
<img alt="../../_images/184c812586bfa204ac97b12bb043e22e7d0d447cb007c93138aadd2df9d196ac.png" src="../../_images/184c812586bfa204ac97b12bb043e22e7d0d447cb007c93138aadd2df9d196ac.png" />
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;Figure size 640x480 with 0 Axes&gt;
</pre></div>
</div>
</div>
</div>
<blockquote>
<div><p>After coverage, the amorphous components (referred to as “holes”) are derived. You can visualize each amorphous hole using the provided plotting functions. The results are saved in the <code class="docutils literal notranslate"><span class="pre">DecomposedComponents</span></code> folder.</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">WPEM</span><span class="o">.</span><span class="n">Plot_Components</span><span class="p">(</span><span class="n">lowboundary</span> <span class="o">=</span> <span class="mi">4</span><span class="p">,</span> <span class="n">upboundary</span> <span class="o">=</span> <span class="mi">19</span><span class="p">,</span> <span class="n">wavelength</span> <span class="o">=</span> <span class="n">wavelength</span><span class="p">,</span> <span class="n">Macromolecule</span> <span class="o">=</span> <span class="kc">True</span><span class="p">,</span><span class="n">phase</span> <span class="o">=</span> <span class="mi">1</span><span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<img alt="../../_images/2cb49ef4b8b9a858a1a81b076fe09541932a4afc096dbc111d46a8d2a674837c.png" src="../../_images/2cb49ef4b8b9a858a1a81b076fe09541932a4afc096dbc111d46a8d2a674837c.png" />
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Relative bulk crystallinity % (calculated by integral area): 39.83147026233813
Saved at the WPEMFittingResults
</pre></div>
</div>
</div>
</div>
<blockquote>
<div><p>The relative bulk crystallinity can be estimated from the diffraction intensity ratio</p>
<p>after subtracting the amorphous signal, which is saved in the ‘DecomposedComponents’ folder as ‘Amorphous.csv’.</p>
<p>Additionally, the radial distribution function (RDF) can be applied to the remaining signal to calculate the nearest-neighbor atomic distance based on features within the 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">WPEM</span><span class="o">.</span><span class="n">AmorphousRDFun</span><span class="p">(</span> <span class="n">r_max</span> <span class="o">=</span> <span class="mi">4</span><span class="p">,</span><span class="n">density_zero</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span><span class="n">Nf2</span><span class="o">=</span><span class="mi">1</span><span class="p">,</span><span class="n">highlight</span><span class="o">=</span> <span class="mi">6</span><span class="p">,)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<img alt="../../_images/6fe8b2536c2676bf80ea13168e69ad6459ebba1839a932afca28015fb415b034.png" src="../../_images/6fe8b2536c2676bf80ea13168e69ad6459ebba1839a932afca28015fb415b034.png" />
<img alt="../../_images/3eaa898aef9ba24a0e01139d007f9079ba2a5c6bf7e8f9e58cb2cddaa8371af7.png" src="../../_images/3eaa898aef9ba24a0e01139d007f9079ba2a5c6bf7e8f9e58cb2cddaa8371af7.png" />
<img alt="../../_images/c7e44c3fc7740e5a79ce2cc3e1ebc2e12bd13be156fb85f6656a54c8aa94bb1e.png" src="../../_images/c7e44c3fc7740e5a79ce2cc3e1ebc2e12bd13be156fb85f6656a54c8aa94bb1e.png" />
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>interatomic distances is 0.940000 A°
</pre></div>
</div>
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[0.42, 0.93, 1.36, 1.8, 2.23, 2.68]
</pre></div>
</div>
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;Figure size 640x480 with 0 Axes&gt;
</pre></div>
</div>
</div>
</div>
<div class="admonition seealso">
<p class="admonition-title">See also</p>
<p>The peak positions at 0.42, 0.93, 1.36, 1.80, 2.23, and 2.68 correspond to a series of atomic clusters.</p>
</div>
</section>
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