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<div id="projectname">fourdst::libcomposition<span id="projectnumber"> v2.0.1</span>
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<div id="projectbrief">Robust atomic species information library</div>
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<a href="composition_8cpp.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"> 1</span><span class="comment">/* ***********************************************************************</span></div>
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<div class="line"><a id="l00002" name="l00002"></a><span class="lineno"> 2</span><span class="comment">//</span></div>
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<div class="line"><a id="l00003" name="l00003"></a><span class="lineno"> 3</span><span class="comment">// Copyright (C) 2025 -- The 4D-STAR Collaboration</span></div>
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<div class="line"><a id="l00004" name="l00004"></a><span class="lineno"> 4</span><span class="comment">// File Author: Emily Boudreaux</span></div>
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<div class="line"><a id="l00005" name="l00005"></a><span class="lineno"> 5</span><span class="comment">// Last Modified: October 6, 2025</span></div>
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<div class="line"><a id="l00006" name="l00006"></a><span class="lineno"> 6</span><span class="comment">//</span></div>
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<div class="line"><a id="l00007" name="l00007"></a><span class="lineno"> 7</span><span class="comment">// 4DSSE is free software; you can use it and/or modify</span></div>
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<div class="line"><a id="l00008" name="l00008"></a><span class="lineno"> 8</span><span class="comment">// it under the terms and restrictions the GNU General Library Public</span></div>
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<div class="line"><a id="l00009" name="l00009"></a><span class="lineno"> 9</span><span class="comment">// License version 3 (GPLv3) as published by the Free Software Foundation.</span></div>
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<div class="line"><a id="l00010" name="l00010"></a><span class="lineno"> 10</span><span class="comment">//</span></div>
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<div class="line"><a id="l00011" name="l00011"></a><span class="lineno"> 11</span><span class="comment">// 4DSSE is distributed in the hope that it will be useful,</span></div>
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<div class="line"><a id="l00012" name="l00012"></a><span class="lineno"> 12</span><span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span></div>
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<div class="line"><a id="l00013" name="l00013"></a><span class="lineno"> 13</span><span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.</span></div>
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<div class="line"><a id="l00014" name="l00014"></a><span class="lineno"> 14</span><span class="comment">// See the GNU Library General Public License for more details.</span></div>
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<div class="line"><a id="l00015" name="l00015"></a><span class="lineno"> 15</span><span class="comment">//</span></div>
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<div class="line"><a id="l00016" name="l00016"></a><span class="lineno"> 16</span><span class="comment">// You should have received a copy of the GNU Library General Public License</span></div>
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<div class="line"><a id="l00017" name="l00017"></a><span class="lineno"> 17</span><span class="comment">// along with this software; if not, write to the Free Software</span></div>
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<div class="line"><a id="l00018" name="l00018"></a><span class="lineno"> 18</span><span class="comment">// Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA</span></div>
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<div class="line"><a id="l00019" name="l00019"></a><span class="lineno"> 19</span><span class="comment">//</span></div>
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<div class="line"><a id="l00020" name="l00020"></a><span class="lineno"> 20</span><span class="comment">// *********************************************************************** */</span></div>
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<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"> 21</span><span class="preprocessor">#include "quill/LogMacros.h"</span></div>
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<div class="line"><a id="l00022" name="l00022"></a><span class="lineno"> 22</span> </div>
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<div class="line"><a id="l00023" name="l00023"></a><span class="lineno"> 23</span><span class="preprocessor">#include <stdexcept></span></div>
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<div class="line"><a id="l00024" name="l00024"></a><span class="lineno"> 24</span><span class="preprocessor">#include <unordered_map></span></div>
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<div class="line"><a id="l00025" name="l00025"></a><span class="lineno"> 25</span><span class="preprocessor">#include <vector></span></div>
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<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span><span class="preprocessor">#include <ranges></span></div>
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<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span><span class="preprocessor">#include <algorithm></span></div>
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<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span><span class="preprocessor">#include <set></span></div>
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<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span><span class="preprocessor">#include <string></span></div>
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<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"> 30</span> </div>
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<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> </div>
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<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</span><span class="preprocessor">#include <utility></span></div>
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<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</span> </div>
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<div class="line"><a id="l00034" name="l00034"></a><span class="lineno"> 34</span><span class="preprocessor">#include "<a class="code" href="atomic_species_8h.html">fourdst/atomic/atomicSpecies.h</a>"</span></div>
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<div class="line"><a id="l00035" name="l00035"></a><span class="lineno"> 35</span><span class="preprocessor">#include "<a class="code" href="species_8h.html">fourdst/atomic/species.h</a>"</span></div>
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<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</span><span class="preprocessor">#include "<a class="code" href="composition_8h.html">fourdst/composition/composition.h</a>"</span></div>
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<div class="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> </div>
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<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"> 38</span><span class="preprocessor">#include "<a class="code" href="exceptions__composition_8h.html">fourdst/composition/exceptions/exceptions_composition.h</a>"</span></div>
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<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"> 39</span> </div>
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<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"> 40</span><span class="keyword">namespace </span>{</div>
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<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> <span class="keyword">template</span><<span class="keyword">typename</span> A, <span class="keyword">typename</span> B></div>
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<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span> std::vector<A> sortVectorBy(</div>
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<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"> 43</span> std::vector<A> toSort,</div>
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<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span> <span class="keyword">const</span> std::vector<B>& by</div>
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<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"> 45</span> ) {</div>
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<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> std::vector<std::size_t> indices(by.size());</div>
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<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> <span class="keywordflow">for</span> (<span class="keywordtype">size_t</span> i = 0; i < indices.size(); i++) {</div>
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<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> indices[i] = i;</div>
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<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> }</div>
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<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> </div>
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<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> std::ranges::sort(indices, [&](<span class="keywordtype">size_t</span> a, <span class="keywordtype">size_t</span> b) {</div>
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<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> <span class="keywordflow">return</span> by[a] < by[b];</div>
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<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> });</div>
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<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> </div>
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<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> std::vector<A> sorted;</div>
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<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> sorted.reserve(indices.size());</div>
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<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> </div>
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<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> idx: indices) {</div>
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<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> sorted.push_back(toSort[idx]);</div>
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<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> }</div>
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<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span> </div>
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<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> <span class="keywordflow">return</span> sorted;</div>
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<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span> }</div>
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<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> </div>
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<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"> 65</span> std::optional<fourdst::atomic::Species> getSpecies(<span class="keyword">const</span> std::string& symbol) {</div>
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<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">fourdst::atomic::species</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> <span class="keywordflow">return</span> std::nullopt;</div>
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<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"> 68</span> }</div>
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<div class="line"><a id="l00069" name="l00069"></a><span class="lineno"> 69</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">fourdst::atomic::species</a>.at(symbol);</div>
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<div class="line"><a id="l00070" name="l00070"></a><span class="lineno"> 70</span> }</div>
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<div class="line"><a id="l00071" name="l00071"></a><span class="lineno"> 71</span> </div>
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<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"> 72</span> <span class="keywordtype">void</span> throw_unknown_symbol(quill::Logger* logger, <span class="keyword">const</span> std::string& symbol) {</div>
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<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span> LOG_ERROR(logger, <span class="stringliteral">"Symbol {} is not a valid species symbol (not in the species database)"</span>, symbol);</div>
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<div class="line"><a id="l00074" name="l00074"></a><span class="lineno"> 74</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_unknown_symbol_error.html">fourdst::composition::exceptions::UnknownSymbolError</a>(<span class="stringliteral">"Symbol "</span> + symbol + <span class="stringliteral">" is not a valid species symbol (not in the species database)"</span>);</div>
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<div class="line"><a id="l00075" name="l00075"></a><span class="lineno"> 75</span> }</div>
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<div class="line"><a id="l00076" name="l00076"></a><span class="lineno"> 76</span> </div>
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<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"> 77</span> <span class="keywordtype">void</span> throw_unregistered_symbol(quill::Logger* logger, <span class="keyword">const</span> std::string& symbol) {</div>
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<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"> 78</span> LOG_ERROR(logger, <span class="stringliteral">"Symbol {} is not registered in the composition."</span>, symbol);</div>
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<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"> 79</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html">fourdst::composition::exceptions::UnregisteredSymbolError</a>(<span class="stringliteral">"Symbol "</span> + symbol + <span class="stringliteral">" is not registered in the composition."</span>);</div>
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<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"> 80</span> }</div>
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<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span>}</div>
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<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"> 82</span> </div>
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<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"> 83</span><span class="keyword">namespace </span><a class="code hl_namespace" href="namespacefourdst_1_1composition.html">fourdst::composition</a> {</div>
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<div class="foldopen" id="foldopen00084" data-start="{" data-end="}">
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<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae3cc2099efd7db8eec3d9af2294b75fa"> 84</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span> <span class="keyword">const</span> std::vector<std::string>& symbols</div>
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<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"> 86</span> ) {</div>
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<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"> 87</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : symbols) {</div>
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<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"> 89</span> }</div>
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<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> }</div>
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</div>
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<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> </div>
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<div class="foldopen" id="foldopen00092" data-start="{" data-end="}">
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<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a2d6fbe5c8142b358641bbe7ffde51053"> 92</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> <span class="keyword">const</span> std::set<std::string>& symbols</div>
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<div class="line"><a id="l00094" name="l00094"></a><span class="lineno"> 94</span> ) {</div>
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<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"> 95</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : symbols) {</div>
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<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"> 96</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"> 97</span> }</div>
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<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"> 98</span> }</div>
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</div>
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<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"> 99</span> </div>
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<div class="foldopen" id="foldopen00100" data-start="{" data-end="}">
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<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#afa95dddfa88a101ad6ce261295a4460c"> 100</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span> <span class="keyword">const</span> std::vector<atomic::Species> &species</div>
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<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"> 102</span> ) {</div>
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<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"> 103</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& s : species) {</div>
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<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"> 104</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">registerSpecies</a>(s);</div>
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<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"> 105</span> }</div>
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<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"> 106</span> }</div>
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</div>
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<div class="line"><a id="l00107" name="l00107"></a><span class="lineno"> 107</span> </div>
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<div class="foldopen" id="foldopen00108" data-start="{" data-end="}">
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<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a7d19fb3326e51c8fc8db5e0738e97d95"> 108</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"> 109</span> <span class="keyword">const</span> std::set<atomic::Species> &species</div>
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<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"> 110</span> ) {</div>
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<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"> 111</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& s : species) {</div>
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<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"> 112</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">registerSpecies</a>(s);</div>
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<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"> 113</span> }</div>
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<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"> 114</span> }</div>
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</div>
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<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"> 115</span> </div>
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<div class="foldopen" id="foldopen00116" data-start="{" data-end="}">
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<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a0b3c93ce7c9473ac4aa4c9ee04f78051"> 116</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"> 117</span> <span class="keyword">const</span> std::vector<std::string>& symbols,</div>
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<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"> 118</span> <span class="keyword">const</span> std::vector<double>& molarAbundances</div>
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<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"> 119</span> ) {</div>
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<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"> 120</span> <span class="keywordflow">if</span> (symbols.size() != molarAbundances.size()) {</div>
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<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"> 121</span> LOG_CRITICAL(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"The number of symbols and molarAbundances must be equal (got {} symbols and {} molarAbundances)."</span>, symbols.size(), molarAbundances.size());</div>
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<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"> 122</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">exceptions::InvalidCompositionError</a>(<span class="stringliteral">"The number of symbols and fractions must be equal. Got "</span> + std::to_string(symbols.size()) + <span class="stringliteral">" symbols and "</span> + std::to_string(molarAbundances.size()) + <span class="stringliteral">" fractions."</span>);</div>
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<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"> 123</span> }</div>
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<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"> 124</span> </div>
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<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"> 125</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &[symbol, y] : std::views::zip(symbols, molarAbundances)) {</div>
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<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"> 126</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"> 127</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(symbol, y);</div>
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<div class="line"><a id="l00128" name="l00128"></a><span class="lineno"> 128</span> }</div>
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<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"> 129</span> }</div>
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</div>
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<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"> 130</span> </div>
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<div class="foldopen" id="foldopen00131" data-start="{" data-end="}">
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<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a7f0798b3f1191561b38f336406acf62a"> 131</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"> 132</span> <span class="keyword">const</span> std::vector<atomic::Species> &species,</div>
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<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"> 133</span> <span class="keyword">const</span> std::vector<double> &molarAbundances</div>
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<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"> 134</span> ) {</div>
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<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"> 135</span> <span class="keywordflow">if</span> (species.size() != molarAbundances.size()) {</div>
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<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"> 136</span> LOG_CRITICAL(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"The number of species and molarAbundances must be equal (got {} species and {} molarAbundances)."</span>, species.size(), molarAbundances.size());</div>
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<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"> 137</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">exceptions::InvalidCompositionError</a>(<span class="stringliteral">"The number of species and fractions must be equal. Got "</span> + std::to_string(species.size()) + <span class="stringliteral">" species and "</span> + std::to_string(molarAbundances.size()) + <span class="stringliteral">" fractions."</span>);</div>
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<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"> 138</span> }</div>
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<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"> 139</span> </div>
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<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"> 140</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [s, y] : std::views::zip(species, molarAbundances)) {</div>
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<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"> 141</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">registerSpecies</a>(s);</div>
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<div class="line"><a id="l00142" name="l00142"></a><span class="lineno"> 142</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(s, y);</div>
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<div class="line"><a id="l00143" name="l00143"></a><span class="lineno"> 143</span> }</div>
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<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"> 144</span> }</div>
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</div>
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<div class="line"><a id="l00145" name="l00145"></a><span class="lineno"> 145</span> </div>
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<div class="foldopen" id="foldopen00146" data-start="{" data-end="}">
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<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ad6cdb28598267743f236d053cd5a62ae"> 146</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"> 147</span> <span class="keyword">const</span> std::set<std::string> &symbols,</div>
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<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"> 148</span> <span class="keyword">const</span> std::vector<double> &molarAbundances</div>
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<div class="line"><a id="l00149" name="l00149"></a><span class="lineno"> 149</span> ) {</div>
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<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"> 150</span> <span class="keywordflow">if</span> (symbols.size() != molarAbundances.size()) {</div>
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<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"> 151</span> LOG_CRITICAL(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"The number of symbols and molarAbundances must be equal (got {} symbols and {} molarAbundances)."</span>, symbols.size(), molarAbundances.size());</div>
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<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"> 152</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">exceptions::InvalidCompositionError</a>(<span class="stringliteral">"The number of symbols and fractions must be equal. Got "</span> + std::to_string(symbols.size()) + <span class="stringliteral">" symbols and "</span> + std::to_string(molarAbundances.size()) + <span class="stringliteral">" fractions."</span>);</div>
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<div class="line"><a id="l00153" name="l00153"></a><span class="lineno"> 153</span> }</div>
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<div class="line"><a id="l00154" name="l00154"></a><span class="lineno"> 154</span> </div>
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<div class="line"><a id="l00155" name="l00155"></a><span class="lineno"> 155</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [symbol, y] : std::views::zip(sortVectorBy<std::string>(std::vector<std::string>(symbols.begin(), symbols.end()), molarAbundances), molarAbundances)) {</div>
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<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"> 156</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"> 157</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(symbol, y);</div>
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<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"> 158</span> }</div>
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<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"> 159</span> }</div>
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</div>
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<div class="line"><a id="l00160" name="l00160"></a><span class="lineno"> 160</span> </div>
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<div class="foldopen" id="foldopen00161" data-start="{" data-end="}">
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<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a21369a80378d4c90438a34f0e4a275ca"> 161</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(</div>
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<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"> 162</span> <span class="keyword">const</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a> &<a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a></div>
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<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"> 163</span> ) {</div>
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<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"> 164</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_registeredSpecies;</div>
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<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"> 165</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_molarAbundances;</div>
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<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"> 166</span> }</div>
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</div>
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<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"> 167</span> </div>
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<div class="foldopen" id="foldopen00168" data-start="{" data-end="}">
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<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a4ec1e23cfecef764cb831171fed62fc2"> 168</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a>& <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a4ec1e23cfecef764cb831171fed62fc2">Composition::operator=</a>(</div>
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<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"> 169</span> <span class="keyword">const</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a> &other</div>
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<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"> 170</span> ) {</div>
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<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"> 171</span> <span class="keywordflow">if</span> (<span class="keyword">this</span> != &other) {</div>
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<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"> 172</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>;</div>
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<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"> 173</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>;</div>
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<div class="line"><a id="l00174" name="l00174"></a><span class="lineno"> 174</span> }</div>
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<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"> 175</span> <span class="keywordflow">return</span> *<span class="keyword">this</span>;</div>
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<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"> 176</span> }</div>
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</div>
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<div class="line"><a id="l00177" name="l00177"></a><span class="lineno"> 177</span> </div>
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<div class="foldopen" id="foldopen00178" data-start="{" data-end="}">
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<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725"> 178</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">Composition::registerSymbol</a>(</div>
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<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"> 179</span> <span class="keyword">const</span> std::string& symbol</div>
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<div class="line"><a id="l00180" name="l00180"></a><span class="lineno"> 180</span> ) {</div>
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<div class="line"><a id="l00181" name="l00181"></a><span class="lineno"> 181</span> <span class="keyword">const</span> <span class="keyword">auto</span> result = getSpecies(symbol);</div>
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<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"> 182</span> <span class="keywordflow">if</span> (!result) {</div>
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<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"> 183</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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<div class="line"><a id="l00184" name="l00184"></a><span class="lineno"> 184</span> }</div>
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<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"> 185</span> </div>
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<div class="line"><a id="l00186" name="l00186"></a><span class="lineno"> 186</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">registerSpecies</a>(result.value());</div>
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<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"> 187</span> }</div>
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</div>
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<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"> 188</span> </div>
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<div class="foldopen" id="foldopen00189" data-start="{" data-end="}">
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<div class="line"><a id="l00189" name="l00189"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a156d1198ef47deed9689949f271969e2"> 189</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">Composition::registerSymbol</a>(</div>
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<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"> 190</span> <span class="keyword">const</span> std::vector<std::string>& symbols</div>
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<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"> 191</span> ) {</div>
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<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"> 192</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : symbols) {</div>
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<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"> 193</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"> 194</span> }</div>
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<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"> 195</span> }</div>
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</div>
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<div class="line"><a id="l00196" name="l00196"></a><span class="lineno"> 196</span> </div>
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<div class="foldopen" id="foldopen00197" data-start="{" data-end="}">
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<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f"> 197</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">Composition::registerSpecies</a>(</div>
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<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"> 198</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &species</div>
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<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"> 199</span> ) <span class="keyword">noexcept</span> {</div>
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<div class="line"><a id="l00200" name="l00200"></a><span class="lineno"> 200</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>.insert(species);</div>
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<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"> 201</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.contains(species)) {</div>
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<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"> 202</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.emplace(species, 0.0);</div>
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<div class="line"><a id="l00203" name="l00203"></a><span class="lineno"> 203</span> }</div>
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<div class="line"><a id="l00204" name="l00204"></a><span class="lineno"> 204</span> }</div>
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</div>
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<div class="line"><a id="l00205" name="l00205"></a><span class="lineno"> 205</span> </div>
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<div class="foldopen" id="foldopen00206" data-start="{" data-end="}">
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<div class="line"><a id="l00206" name="l00206"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a2846f4ea0d6075ecdaf4334741a54750"> 206</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">Composition::registerSpecies</a>(</div>
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<div class="line"><a id="l00207" name="l00207"></a><span class="lineno"> 207</span> <span class="keyword">const</span> std::vector<atomic::Species> &species</div>
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<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"> 208</span> ) <span class="keyword">noexcept</span> {</div>
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<div class="line"><a id="l00209" name="l00209"></a><span class="lineno"> 209</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& s : species) {</div>
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<div class="line"><a id="l00210" name="l00210"></a><span class="lineno"> 210</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">registerSpecies</a>(s);</div>
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<div class="line"><a id="l00211" name="l00211"></a><span class="lineno"> 211</span> }</div>
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<div class="line"><a id="l00212" name="l00212"></a><span class="lineno"> 212</span> }</div>
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</div>
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<div class="line"><a id="l00213" name="l00213"></a><span class="lineno"> 213</span> </div>
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<div class="foldopen" id="foldopen00214" data-start="{" data-end="}">
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<div class="line"><a id="l00214" name="l00214"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a3ae885c28580ae15be8c16614bef3b0e"> 214</a></span> std::set<std::string> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3ae885c28580ae15be8c16614bef3b0e">Composition::getRegisteredSymbols</a>() const noexcept {</div>
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<div class="line"><a id="l00215" name="l00215"></a><span class="lineno"> 215</span> std::set<std::string> symbols;</div>
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<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"> 216</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& species : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>) {</div>
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<div class="line"><a id="l00217" name="l00217"></a><span class="lineno"> 217</span> symbols.insert(std::string(species.name()));</div>
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<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"> 218</span> }</div>
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<div class="line"><a id="l00219" name="l00219"></a><span class="lineno"> 219</span> <span class="keywordflow">return</span> symbols;</div>
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<div class="line"><a id="l00220" name="l00220"></a><span class="lineno"> 220</span> }</div>
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</div>
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<div class="line"><a id="l00221" name="l00221"></a><span class="lineno"> 221</span> </div>
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<div class="foldopen" id="foldopen00222" data-start="{" data-end="}">
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<div class="line"><a id="l00222" name="l00222"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a33db253ca50431b5166d43412ff18f71"> 222</a></span> <span class="keyword">const</span> std::set<atomic::Species> &<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a33db253ca50431b5166d43412ff18f71">Composition::getRegisteredSpecies</a>() const noexcept {</div>
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<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"> 223</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>;</div>
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<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"> 224</span> }</div>
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</div>
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<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"> 225</span> </div>
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<div class="line"><a id="l00226" name="l00226"></a><span class="lineno"> 226</span> </div>
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<div class="foldopen" id="foldopen00227" data-start="{" data-end="}">
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<div class="line"><a id="l00227" name="l00227"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae5d8d21632fca2b35b0898f2b205cd10"> 227</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">Composition::getMassFraction</a>(<span class="keyword">const</span> std::string& symbol)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"> 228</span> <span class="keyword">const</span> <span class="keyword">auto</span> species = getSpecies(symbol);</div>
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<div class="line"><a id="l00229" name="l00229"></a><span class="lineno"> 229</span> <span class="keywordflow">if</span> (!species) {</div>
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<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"> 230</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"> 231</span> }</div>
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<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"> 232</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">getMassFraction</a>(species.value());</div>
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<div class="line"><a id="l00233" name="l00233"></a><span class="lineno"> 233</span> }</div>
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</div>
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<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"> 234</span> </div>
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<div class="foldopen" id="foldopen00235" data-start="{" data-end="}">
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<div class="line"><a id="l00235" name="l00235"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae8fe4e7158f8317bf29b5cd0c65a9524"> 235</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">Composition::getMassFraction</a>(</div>
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<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"> 236</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &species</div>
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<div class="line"><a id="l00237" name="l00237"></a><span class="lineno"> 237</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"> 238</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.contains(species)) {</div>
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<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"> 239</span> throw_unregistered_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), std::string(species.<a class="code hl_function" href="structfourdst_1_1atomic_1_1_species.html#a1fcc01fc978b34ba2531117f10be6741">name</a>()));</div>
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<div class="line"><a id="l00240" name="l00240"></a><span class="lineno"> 240</span> }</div>
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<div class="line"><a id="l00241" name="l00241"></a><span class="lineno"> 241</span> std::map<atomic::Species, double> raw_mass;</div>
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<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"> 242</span> <span class="keywordtype">double</span> totalMass = 0;</div>
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<div class="line"><a id="l00243" name="l00243"></a><span class="lineno"> 243</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [sp, y] : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>) {</div>
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<div class="line"><a id="l00244" name="l00244"></a><span class="lineno"> 244</span> <span class="keyword">const</span> <span class="keywordtype">double</span> contrib = y * sp.mass();</div>
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<div class="line"><a id="l00245" name="l00245"></a><span class="lineno"> 245</span> totalMass += contrib;</div>
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<div class="line"><a id="l00246" name="l00246"></a><span class="lineno"> 246</span> raw_mass.emplace(sp, contrib);</div>
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<div class="line"><a id="l00247" name="l00247"></a><span class="lineno"> 247</span> }</div>
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<div class="line"><a id="l00248" name="l00248"></a><span class="lineno"> 248</span> <span class="keywordflow">return</span> raw_mass.at(species) / totalMass;</div>
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<div class="line"><a id="l00249" name="l00249"></a><span class="lineno"> 249</span> }</div>
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</div>
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<div class="line"><a id="l00250" name="l00250"></a><span class="lineno"> 250</span> </div>
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<div class="foldopen" id="foldopen00251" data-start="{" data-end="}">
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<div class="line"><a id="l00251" name="l00251"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c"> 251</a></span> std::unordered_map<atomic::Species, double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">Composition::getMassFraction</a>() const noexcept {</div>
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<div class="line"><a id="l00252" name="l00252"></a><span class="lineno"> 252</span> std::unordered_map<atomic::Species, double> mass_fractions;</div>
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<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"> 253</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &species: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> | std::views::keys) {</div>
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<div class="line"><a id="l00254" name="l00254"></a><span class="lineno"> 254</span> mass_fractions.emplace(species, <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">getMassFraction</a>(species));</div>
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<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"> 255</span> }</div>
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<div class="line"><a id="l00256" name="l00256"></a><span class="lineno"> 256</span> <span class="keywordflow">return</span> mass_fractions;</div>
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<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"> 257</span> }</div>
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</div>
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<div class="line"><a id="l00258" name="l00258"></a><span class="lineno"> 258</span> </div>
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<div class="line"><a id="l00259" name="l00259"></a><span class="lineno"> 259</span> </div>
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<div class="foldopen" id="foldopen00260" data-start="{" data-end="}">
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<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a34f71d4d8f0297c576fd62fabd490305"> 260</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">Composition::getNumberFraction</a>(</div>
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<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"> 261</span> <span class="keyword">const</span> std::string& symbol</div>
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<div class="line"><a id="l00262" name="l00262"></a><span class="lineno"> 262</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"> 263</span> <span class="keyword">const</span> <span class="keyword">auto</span> species = getSpecies(symbol);</div>
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<div class="line"><a id="l00264" name="l00264"></a><span class="lineno"> 264</span> <span class="keywordflow">if</span> (!species) {</div>
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<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"> 265</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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<div class="line"><a id="l00266" name="l00266"></a><span class="lineno"> 266</span> }</div>
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<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"> 267</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">getNumberFraction</a>(species.value());</div>
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<div class="line"><a id="l00268" name="l00268"></a><span class="lineno"> 268</span> }</div>
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</div>
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<div class="line"><a id="l00269" name="l00269"></a><span class="lineno"> 269</span> </div>
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<div class="foldopen" id="foldopen00270" data-start="{" data-end="}">
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<div class="line"><a id="l00270" name="l00270"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a1aa79993925f16ba3c30a376aa39161b"> 270</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">Composition::getNumberFraction</a>(</div>
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<div class="line"><a id="l00271" name="l00271"></a><span class="lineno"> 271</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &species</div>
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<div class="line"><a id="l00272" name="l00272"></a><span class="lineno"> 272</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00273" name="l00273"></a><span class="lineno"> 273</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.contains(species)) {</div>
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<div class="line"><a id="l00274" name="l00274"></a><span class="lineno"> 274</span> throw_unregistered_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), std::string(species.<a class="code hl_function" href="structfourdst_1_1atomic_1_1_species.html#a1fcc01fc978b34ba2531117f10be6741">name</a>()));</div>
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<div class="line"><a id="l00275" name="l00275"></a><span class="lineno"> 275</span> }</div>
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<div class="line"><a id="l00276" name="l00276"></a><span class="lineno"> 276</span> <span class="keywordtype">double</span> total_moles_per_gram = 0.0;</div>
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<div class="line"><a id="l00277" name="l00277"></a><span class="lineno"> 277</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &y: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> | std::views::values) {</div>
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<div class="line"><a id="l00278" name="l00278"></a><span class="lineno"> 278</span> total_moles_per_gram += y;</div>
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<div class="line"><a id="l00279" name="l00279"></a><span class="lineno"> 279</span> }</div>
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<div class="line"><a id="l00280" name="l00280"></a><span class="lineno"> 280</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.at(species) / total_moles_per_gram;</div>
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<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"> 281</span> }</div>
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</div>
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<div class="line"><a id="l00282" name="l00282"></a><span class="lineno"> 282</span> </div>
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<div class="foldopen" id="foldopen00283" data-start="{" data-end="}">
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<div class="line"><a id="l00283" name="l00283"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476"> 283</a></span> std::unordered_map<atomic::Species, double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">Composition::getNumberFraction</a>() const noexcept {</div>
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<div class="line"><a id="l00284" name="l00284"></a><span class="lineno"> 284</span> std::unordered_map<atomic::Species, double> number_fractions;</div>
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<div class="line"><a id="l00285" name="l00285"></a><span class="lineno"> 285</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &species: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> | std::views::keys) {</div>
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<div class="line"><a id="l00286" name="l00286"></a><span class="lineno"> 286</span> number_fractions.emplace(species, <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">getNumberFraction</a>(species));</div>
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<div class="line"><a id="l00287" name="l00287"></a><span class="lineno"> 287</span> }</div>
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<div class="line"><a id="l00288" name="l00288"></a><span class="lineno"> 288</span> <span class="keywordflow">return</span> number_fractions;</div>
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<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"> 289</span> }</div>
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</div>
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<div class="line"><a id="l00290" name="l00290"></a><span class="lineno"> 290</span> </div>
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<div class="foldopen" id="foldopen00291" data-start="{" data-end="}">
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<div class="line"><a id="l00291" name="l00291"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#add67a92d73e3a57a2bbdb52bc9ca3bfe"> 291</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#add67a92d73e3a57a2bbdb52bc9ca3bfe">Composition::getMolarAbundance</a>(</div>
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<div class="line"><a id="l00292" name="l00292"></a><span class="lineno"> 292</span> <span class="keyword">const</span> std::string &symbol</div>
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<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"> 293</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"> 294</span> <span class="keyword">const</span> <span class="keyword">auto</span> species = getSpecies(symbol);</div>
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<div class="line"><a id="l00295" name="l00295"></a><span class="lineno"> 295</span> <span class="keywordflow">if</span> (!species) {</div>
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<div class="line"><a id="l00296" name="l00296"></a><span class="lineno"> 296</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"> 297</span> }</div>
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<div class="line"><a id="l00298" name="l00298"></a><span class="lineno"> 298</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#add67a92d73e3a57a2bbdb52bc9ca3bfe">getMolarAbundance</a>(species.value());</div>
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<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"> 299</span> </div>
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<div class="line"><a id="l00300" name="l00300"></a><span class="lineno"> 300</span> }</div>
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</div>
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<div class="line"><a id="l00301" name="l00301"></a><span class="lineno"> 301</span> </div>
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<div class="foldopen" id="foldopen00302" data-start="{" data-end="}">
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<div class="line"><a id="l00302" name="l00302"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a78a43e9e77a9c1b0f27c50b9feb52449"> 302</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#add67a92d73e3a57a2bbdb52bc9ca3bfe">Composition::getMolarAbundance</a>(</div>
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<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"> 303</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &species</div>
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<div class="line"><a id="l00304" name="l00304"></a><span class="lineno"> 304</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00305" name="l00305"></a><span class="lineno"> 305</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.contains(species)) {</div>
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<div class="line"><a id="l00306" name="l00306"></a><span class="lineno"> 306</span> throw_unregistered_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), std::string(species.<a class="code hl_function" href="structfourdst_1_1atomic_1_1_species.html#a1fcc01fc978b34ba2531117f10be6741">name</a>()));</div>
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<div class="line"><a id="l00307" name="l00307"></a><span class="lineno"> 307</span> }</div>
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<div class="line"><a id="l00308" name="l00308"></a><span class="lineno"> 308</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.at(species);</div>
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<div class="line"><a id="l00309" name="l00309"></a><span class="lineno"> 309</span> }</div>
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</div>
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<div class="line"><a id="l00310" name="l00310"></a><span class="lineno"> 310</span> </div>
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<div class="foldopen" id="foldopen00311" data-start="{" data-end="}">
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<div class="line"><a id="l00311" name="l00311"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#afbbb5e51ad5ae5c0fa6bc0094195aecd"> 311</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#afbbb5e51ad5ae5c0fa6bc0094195aecd">Composition::getMeanParticleMass</a>() const noexcept {</div>
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<div class="line"><a id="l00312" name="l00312"></a><span class="lineno"> 312</span> std::vector<double> X = <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#af4f44aaf8b7e0d63872a70b5e2131369">getMassFractionVector</a>();</div>
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<div class="line"><a id="l00313" name="l00313"></a><span class="lineno"> 313</span> <span class="keywordtype">double</span> sum = 0.0;</div>
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<div class="line"><a id="l00314" name="l00314"></a><span class="lineno"> 314</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [species, x] : std::views::zip(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>, X)) {</div>
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<div class="line"><a id="l00315" name="l00315"></a><span class="lineno"> 315</span> sum += x/species.mass();</div>
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<div class="line"><a id="l00316" name="l00316"></a><span class="lineno"> 316</span> }</div>
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<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"> 317</span> </div>
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<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"> 318</span> <span class="keywordflow">return</span> 1.0 / sum;</div>
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<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"> 319</span> }</div>
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</div>
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<div class="line"><a id="l00320" name="l00320"></a><span class="lineno"> 320</span> </div>
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<div class="foldopen" id="foldopen00321" data-start="{" data-end="}">
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<div class="line"><a id="l00321" name="l00321"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a90fc71d1fe03017ee4c7a1cac69d24fb"> 321</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a90fc71d1fe03017ee4c7a1cac69d24fb">Composition::getElectronAbundance</a>() const noexcept {</div>
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<div class="line"><a id="l00322" name="l00322"></a><span class="lineno"> 322</span> <span class="keywordtype">double</span> Ye = 0.0;</div>
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<div class="line"><a id="l00323" name="l00323"></a><span class="lineno"> 323</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [species, y] : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>) {</div>
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<div class="line"><a id="l00324" name="l00324"></a><span class="lineno"> 324</span> Ye += species.z() * y;</div>
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<div class="line"><a id="l00325" name="l00325"></a><span class="lineno"> 325</span> }</div>
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<div class="line"><a id="l00326" name="l00326"></a><span class="lineno"> 326</span> <span class="keywordflow">return</span> Ye;</div>
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<div class="line"><a id="l00327" name="l00327"></a><span class="lineno"> 327</span> }</div>
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</div>
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<div class="line"><a id="l00328" name="l00328"></a><span class="lineno"> 328</span> </div>
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<div class="line"><a id="l00329" name="l00329"></a><span class="lineno"> 329</span> </div>
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<div class="foldopen" id="foldopen00330" data-start="{" data-end="}">
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<div class="line"><a id="l00330" name="l00330"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#aac5b214a3d1278e127422224cb9cee50"> 330</a></span> <a class="code hl_struct" href="structfourdst_1_1composition_1_1_canonical_composition.html">CanonicalComposition</a> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#aac5b214a3d1278e127422224cb9cee50">Composition::getCanonicalComposition</a>(</div>
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<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"> 331</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00332" name="l00332"></a><span class="lineno"> 332</span> <span class="keyword">using namespace </span><a class="code hl_namespace" href="namespacefourdst_1_1atomic.html">fourdst::atomic</a>;</div>
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<div class="line"><a id="l00333" name="l00333"></a><span class="lineno"> 333</span> </div>
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<div class="line"><a id="l00334" name="l00334"></a><span class="lineno"> 334</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.canonicalComp.has_value()) {</div>
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<div class="line"><a id="l00335" name="l00335"></a><span class="lineno"> 335</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.canonicalComp.value(); <span class="comment">// Short circuit if we have cached the canonical composition</span></div>
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<div class="line"><a id="l00336" name="l00336"></a><span class="lineno"> 336</span> }</div>
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<div class="line"><a id="l00337" name="l00337"></a><span class="lineno"> 337</span> <a class="code hl_struct" href="structfourdst_1_1composition_1_1_canonical_composition.html">CanonicalComposition</a> canonicalComposition;</div>
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<div class="line"><a id="l00338" name="l00338"></a><span class="lineno"> 338</span> <span class="keyword">const</span> std::set<Species> canonicalH = {<a class="code hl_function" href="namespacefourdst_1_1atomic.html#a6766bc834fd656df51bdcf22f7d97877">H_1</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a0eac406fa90f2925ea40737380ce0d74">H_2</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#aef4effd489bc5c3048b1d11397e0055d">H_3</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#affc40733f035db6b300952134eb25a29">H_4</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a7380b7fa06e2d923d2ebdb7eea18ef60">H_5</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a11a078384fa8a6d313333d92e6d8851a">H_6</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a0c96e4ac6ca0140e91ff32207c9395e9">H_7</a>};</div>
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<div class="line"><a id="l00339" name="l00339"></a><span class="lineno"> 339</span> <span class="keyword">const</span> std::set<Species> canonicalHe = {<a class="code hl_function" href="namespacefourdst_1_1atomic.html#a5ca60b34f7ec098da5d2bfbfc404bf3d">He_3</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#ab665e3014e2a805624227350699f141a">He_4</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#ae26dd796d5688fd18f76563227a36d89">He_5</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#af13ee6f2bbc2d1770746835f6d72ddff">He_6</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a7e5f3e73bd4fadfce3a1f86dba9fada8">He_7</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a5bf469759634aaacc63420f84a05b04b">He_8</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a31064f9bb4ce03b23bebd6d4527bd9ff">He_9</a>, <a class="code hl_function" href="namespacefourdst_1_1atomic.html#a2a9fea0f9d56b153f829192a5c79d64d">He_10</a>};</div>
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<div class="line"><a id="l00340" name="l00340"></a><span class="lineno"> 340</span> </div>
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<div class="line"><a id="l00341" name="l00341"></a><span class="lineno"> 341</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : canonicalH) {</div>
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<div class="line"><a id="l00342" name="l00342"></a><span class="lineno"> 342</span> <span class="keywordflow">if</span> (<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd">contains</a>(symbol)) {</div>
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<div class="line"><a id="l00343" name="l00343"></a><span class="lineno"> 343</span> canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#abe5b01574242f8eaabd00c3d653291f7">X</a> += <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">getMassFraction</a>(symbol);</div>
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<div class="line"><a id="l00344" name="l00344"></a><span class="lineno"> 344</span> }</div>
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<div class="line"><a id="l00345" name="l00345"></a><span class="lineno"> 345</span> }</div>
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<div class="line"><a id="l00346" name="l00346"></a><span class="lineno"> 346</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : canonicalHe) {</div>
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<div class="line"><a id="l00347" name="l00347"></a><span class="lineno"> 347</span> <span class="keywordflow">if</span> (<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd">contains</a>(symbol)) {</div>
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<div class="line"><a id="l00348" name="l00348"></a><span class="lineno"> 348</span> canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#a93927bfccc5d2b3906565d092ed4f7f4">Y</a> += <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">getMassFraction</a>(symbol);</div>
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<div class="line"><a id="l00349" name="l00349"></a><span class="lineno"> 349</span> }</div>
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<div class="line"><a id="l00350" name="l00350"></a><span class="lineno"> 350</span> }</div>
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<div class="line"><a id="l00351" name="l00351"></a><span class="lineno"> 351</span> </div>
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<div class="line"><a id="l00352" name="l00352"></a><span class="lineno"> 352</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a> : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> | std::views::keys) {</div>
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<div class="line"><a id="l00353" name="l00353"></a><span class="lineno"> 353</span> <span class="keyword">const</span> <span class="keywordtype">bool</span> isHIsotope = canonicalH.contains(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>);</div>
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<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"> 354</span> <span class="keyword">const</span> <span class="keywordtype">bool</span> isHeIsotope = canonicalHe.contains(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>);</div>
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<div class="line"><a id="l00355" name="l00355"></a><span class="lineno"> 355</span> </div>
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<div class="line"><a id="l00356" name="l00356"></a><span class="lineno"> 356</span> <span class="keywordflow">if</span> (isHIsotope || isHeIsotope) {</div>
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<div class="line"><a id="l00357" name="l00357"></a><span class="lineno"> 357</span> <span class="keywordflow">continue</span>; <span class="comment">// Skip canonical H and He symbols</span></div>
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<div class="line"><a id="l00358" name="l00358"></a><span class="lineno"> 358</span> }</div>
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<div class="line"><a id="l00359" name="l00359"></a><span class="lineno"> 359</span> </div>
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<div class="line"><a id="l00360" name="l00360"></a><span class="lineno"> 360</span> canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#ae1981f5ddd36abd17a4a69fa1f43de18">Z</a> += <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">getMassFraction</a>(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>);</div>
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<div class="line"><a id="l00361" name="l00361"></a><span class="lineno"> 361</span> }</div>
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<div class="line"><a id="l00362" name="l00362"></a><span class="lineno"> 362</span> </div>
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<div class="line"><a id="l00363" name="l00363"></a><span class="lineno"> 363</span> <span class="comment">// ReSharper disable once CppTooWideScopeInitStatement</span></div>
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<div class="line"><a id="l00364" name="l00364"></a><span class="lineno"> 364</span> <span class="keyword">const</span> <span class="keywordtype">double</span> Z = 1.0 - (canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#abe5b01574242f8eaabd00c3d653291f7">X</a> + canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#a93927bfccc5d2b3906565d092ed4f7f4">Y</a>);</div>
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<div class="line"><a id="l00365" name="l00365"></a><span class="lineno"> 365</span> <span class="keywordflow">if</span> (std::abs(Z - canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#ae1981f5ddd36abd17a4a69fa1f43de18">Z</a>) > 1e-16) {</div>
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<div class="line"><a id="l00366" name="l00366"></a><span class="lineno"> 366</span> LOG_ERROR(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"Validation composition Z (X-Y = {}) is different than canonical composition Z ({}) (∑a_i where a_i != H/He)."</span>, Z, canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#ae1981f5ddd36abd17a4a69fa1f43de18">Z</a>);</div>
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<div class="line"><a id="l00367" name="l00367"></a><span class="lineno"> 367</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">exceptions::InvalidCompositionError</a>(<span class="stringliteral">"Validation composition Z (X-Y = "</span> + std::to_string(Z) + <span class="stringliteral">") is different than canonical composition Z ("</span> + std::to_string(canonicalComposition.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_canonical_composition.html#ae1981f5ddd36abd17a4a69fa1f43de18">Z</a>) + <span class="stringliteral">") (∑a_i where a_i != H/He)."</span>);</div>
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<div class="line"><a id="l00368" name="l00368"></a><span class="lineno"> 368</span> }</div>
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<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"> 369</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.canonicalComp = canonicalComposition;</div>
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<div class="line"><a id="l00370" name="l00370"></a><span class="lineno"> 370</span> <span class="keywordflow">return</span> canonicalComposition;</div>
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<div class="line"><a id="l00371" name="l00371"></a><span class="lineno"> 371</span> }</div>
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</div>
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<div class="line"><a id="l00372" name="l00372"></a><span class="lineno"> 372</span> </div>
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<div class="foldopen" id="foldopen00373" data-start="{" data-end="}">
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<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#af4f44aaf8b7e0d63872a70b5e2131369"> 373</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#af4f44aaf8b7e0d63872a70b5e2131369">Composition::getMassFractionVector</a>() const noexcept {</div>
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<div class="line"><a id="l00374" name="l00374"></a><span class="lineno"> 374</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.massFractions.has_value()) {</div>
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|
<div class="line"><a id="l00375" name="l00375"></a><span class="lineno"> 375</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.massFractions.value(); <span class="comment">// Short circuit if we have cached the mass fractions</span></div>
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|
<div class="line"><a id="l00376" name="l00376"></a><span class="lineno"> 376</span> }</div>
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<div class="line"><a id="l00377" name="l00377"></a><span class="lineno"> 377</span> </div>
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<div class="line"><a id="l00378" name="l00378"></a><span class="lineno"> 378</span> std::vector<double> massFractionVector;</div>
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<div class="line"><a id="l00379" name="l00379"></a><span class="lineno"> 379</span> std::vector<double> speciesMass;</div>
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<div class="line"><a id="l00380" name="l00380"></a><span class="lineno"> 380</span> </div>
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<div class="line"><a id="l00381" name="l00381"></a><span class="lineno"> 381</span> massFractionVector.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00382" name="l00382"></a><span class="lineno"> 382</span> speciesMass.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00383" name="l00383"></a><span class="lineno"> 383</span> </div>
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<div class="line"><a id="l00384" name="l00384"></a><span class="lineno"> 384</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> | std::views::keys) {</div>
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<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"> 385</span> massFractionVector.push_back(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">getMassFraction</a>(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>));</div>
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<div class="line"><a id="l00386" name="l00386"></a><span class="lineno"> 386</span> speciesMass.push_back(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.mass());</div>
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<div class="line"><a id="l00387" name="l00387"></a><span class="lineno"> 387</span> }</div>
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<div class="line"><a id="l00388" name="l00388"></a><span class="lineno"> 388</span> </div>
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<div class="line"><a id="l00389" name="l00389"></a><span class="lineno"> 389</span> std::vector<double> massFractions = sortVectorBy(massFractionVector, speciesMass);</div>
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<div class="line"><a id="l00390" name="l00390"></a><span class="lineno"> 390</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.massFractions = massFractions; <span class="comment">// Cache the result</span></div>
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<div class="line"><a id="l00391" name="l00391"></a><span class="lineno"> 391</span> <span class="keywordflow">return</span> massFractions;</div>
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<div class="line"><a id="l00392" name="l00392"></a><span class="lineno"> 392</span> </div>
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<div class="line"><a id="l00393" name="l00393"></a><span class="lineno"> 393</span> }</div>
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</div>
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<div class="line"><a id="l00394" name="l00394"></a><span class="lineno"> 394</span> </div>
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<div class="foldopen" id="foldopen00395" data-start="{" data-end="}">
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<div class="line"><a id="l00395" name="l00395"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae4f72972cf4d1ff422d0790080e11473"> 395</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ae4f72972cf4d1ff422d0790080e11473">Composition::getNumberFractionVector</a>() const noexcept {</div>
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<div class="line"><a id="l00396" name="l00396"></a><span class="lineno"> 396</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.numberFractions.has_value()) {</div>
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<div class="line"><a id="l00397" name="l00397"></a><span class="lineno"> 397</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.numberFractions.value(); <span class="comment">// Short circuit if we have cached the number fractions</span></div>
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<div class="line"><a id="l00398" name="l00398"></a><span class="lineno"> 398</span> }</div>
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<div class="line"><a id="l00399" name="l00399"></a><span class="lineno"> 399</span> </div>
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<div class="line"><a id="l00400" name="l00400"></a><span class="lineno"> 400</span> std::vector<double> numberFractionVector;</div>
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<div class="line"><a id="l00401" name="l00401"></a><span class="lineno"> 401</span> std::vector<double> speciesMass;</div>
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<div class="line"><a id="l00402" name="l00402"></a><span class="lineno"> 402</span> </div>
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<div class="line"><a id="l00403" name="l00403"></a><span class="lineno"> 403</span> numberFractionVector.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00404" name="l00404"></a><span class="lineno"> 404</span> speciesMass.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00405" name="l00405"></a><span class="lineno"> 405</span> </div>
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<div class="line"><a id="l00406" name="l00406"></a><span class="lineno"> 406</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a> | std::views::keys) {</div>
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<div class="line"><a id="l00407" name="l00407"></a><span class="lineno"> 407</span> numberFractionVector.push_back(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">getNumberFraction</a>(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>));</div>
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<div class="line"><a id="l00408" name="l00408"></a><span class="lineno"> 408</span> speciesMass.push_back(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.mass());</div>
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|
<div class="line"><a id="l00409" name="l00409"></a><span class="lineno"> 409</span> }</div>
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<div class="line"><a id="l00410" name="l00410"></a><span class="lineno"> 410</span> </div>
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<div class="line"><a id="l00411" name="l00411"></a><span class="lineno"> 411</span> std::vector<double> numberFractions = sortVectorBy(numberFractionVector, speciesMass);</div>
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<div class="line"><a id="l00412" name="l00412"></a><span class="lineno"> 412</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.numberFractions = numberFractions; <span class="comment">// Cache the result</span></div>
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|
<div class="line"><a id="l00413" name="l00413"></a><span class="lineno"> 413</span> <span class="keywordflow">return</span> numberFractions;</div>
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<div class="line"><a id="l00414" name="l00414"></a><span class="lineno"> 414</span> }</div>
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</div>
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<div class="line"><a id="l00415" name="l00415"></a><span class="lineno"> 415</span> </div>
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<div class="foldopen" id="foldopen00416" data-start="{" data-end="}">
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<div class="line"><a id="l00416" name="l00416"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#abcb391f5fca2b636127e48e681e4c3ee"> 416</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#abcb391f5fca2b636127e48e681e4c3ee">Composition::getMolarAbundanceVector</a>() const noexcept {</div>
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<div class="line"><a id="l00417" name="l00417"></a><span class="lineno"> 417</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.molarAbundances.has_value()) {</div>
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|
<div class="line"><a id="l00418" name="l00418"></a><span class="lineno"> 418</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.molarAbundances.value(); <span class="comment">// Short circuit if we have cached the molar abundances</span></div>
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<div class="line"><a id="l00419" name="l00419"></a><span class="lineno"> 419</span> }</div>
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<div class="line"><a id="l00420" name="l00420"></a><span class="lineno"> 420</span> </div>
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<div class="line"><a id="l00421" name="l00421"></a><span class="lineno"> 421</span> std::vector<double> molarAbundanceVector;</div>
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|
<div class="line"><a id="l00422" name="l00422"></a><span class="lineno"> 422</span> std::vector<double> speciesMass;</div>
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<div class="line"><a id="l00423" name="l00423"></a><span class="lineno"> 423</span> </div>
|
|
<div class="line"><a id="l00424" name="l00424"></a><span class="lineno"> 424</span> molarAbundanceVector.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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|
<div class="line"><a id="l00425" name="l00425"></a><span class="lineno"> 425</span> speciesMass.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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|
<div class="line"><a id="l00426" name="l00426"></a><span class="lineno"> 426</span> </div>
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<div class="line"><a id="l00427" name="l00427"></a><span class="lineno"> 427</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &[<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>, y]: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>) {</div>
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<div class="line"><a id="l00428" name="l00428"></a><span class="lineno"> 428</span> molarAbundanceVector.push_back(y);</div>
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<div class="line"><a id="l00429" name="l00429"></a><span class="lineno"> 429</span> speciesMass.push_back(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.mass());</div>
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|
<div class="line"><a id="l00430" name="l00430"></a><span class="lineno"> 430</span> }</div>
|
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<div class="line"><a id="l00431" name="l00431"></a><span class="lineno"> 431</span> </div>
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<div class="line"><a id="l00432" name="l00432"></a><span class="lineno"> 432</span> std::vector<double> molarAbundances = sortVectorBy(molarAbundanceVector, speciesMass);</div>
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<div class="line"><a id="l00433" name="l00433"></a><span class="lineno"> 433</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.molarAbundances = molarAbundances; <span class="comment">// Cache the result</span></div>
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|
<div class="line"><a id="l00434" name="l00434"></a><span class="lineno"> 434</span> <span class="keywordflow">return</span> molarAbundances;</div>
|
|
<div class="line"><a id="l00435" name="l00435"></a><span class="lineno"> 435</span> </div>
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<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"> 436</span> }</div>
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</div>
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<div class="line"><a id="l00437" name="l00437"></a><span class="lineno"> 437</span> </div>
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|
<div class="foldopen" id="foldopen00438" data-start="{" data-end="}">
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<div class="line"><a id="l00438" name="l00438"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a0d94f62402bb90b5d12679faeaa8c5d7"> 438</a></span> <span class="keywordtype">size_t</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a0d94f62402bb90b5d12679faeaa8c5d7">Composition::getSpeciesIndex</a>(</div>
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<div class="line"><a id="l00439" name="l00439"></a><span class="lineno"> 439</span> <span class="keyword">const</span> std::string &symbol</div>
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<div class="line"><a id="l00440" name="l00440"></a><span class="lineno"> 440</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00441" name="l00441"></a><span class="lineno"> 441</span> <span class="keyword">const</span> <span class="keyword">auto</span> <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a> = getSpecies(symbol);</div>
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<div class="line"><a id="l00442" name="l00442"></a><span class="lineno"> 442</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>) {</div>
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<div class="line"><a id="l00443" name="l00443"></a><span class="lineno"> 443</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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<div class="line"><a id="l00444" name="l00444"></a><span class="lineno"> 444</span> }</div>
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<div class="line"><a id="l00445" name="l00445"></a><span class="lineno"> 445</span> </div>
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<div class="line"><a id="l00446" name="l00446"></a><span class="lineno"> 446</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a0d94f62402bb90b5d12679faeaa8c5d7">getSpeciesIndex</a>(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.value());</div>
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<div class="line"><a id="l00447" name="l00447"></a><span class="lineno"> 447</span> }</div>
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</div>
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|
<div class="line"><a id="l00448" name="l00448"></a><span class="lineno"> 448</span> </div>
|
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<div class="foldopen" id="foldopen00449" data-start="{" data-end="}">
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<div class="line"><a id="l00449" name="l00449"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a3d220b42fa06d7d3a43944ee2b8f6a5f"> 449</a></span> <span class="keywordtype">size_t</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a0d94f62402bb90b5d12679faeaa8c5d7">Composition::getSpeciesIndex</a>(</div>
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<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"> 450</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a></div>
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<div class="line"><a id="l00451" name="l00451"></a><span class="lineno"> 451</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00452" name="l00452"></a><span class="lineno"> 452</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>.contains(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>)) {</div>
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<div class="line"><a id="l00453" name="l00453"></a><span class="lineno"> 453</span> LOG_ERROR(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"Species {} is not in the composition."</span>, <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.name());</div>
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<div class="line"><a id="l00454" name="l00454"></a><span class="lineno"> 454</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html">exceptions::UnregisteredSymbolError</a>(<span class="stringliteral">"Species "</span> + std::string(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.name()) + <span class="stringliteral">" is not in the composition."</span>);</div>
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|
<div class="line"><a id="l00455" name="l00455"></a><span class="lineno"> 455</span> }</div>
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<div class="line"><a id="l00456" name="l00456"></a><span class="lineno"> 456</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies.has_value()) {</div>
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|
<div class="line"><a id="l00457" name="l00457"></a><span class="lineno"> 457</span> <span class="keywordflow">return</span> std::distance(</div>
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<div class="line"><a id="l00458" name="l00458"></a><span class="lineno"> 458</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies->begin(),</div>
|
|
<div class="line"><a id="l00459" name="l00459"></a><span class="lineno"> 459</span> std::ranges::find(</div>
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<div class="line"><a id="l00460" name="l00460"></a><span class="lineno"> 460</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies.value().begin(),</div>
|
|
<div class="line"><a id="l00461" name="l00461"></a><span class="lineno"> 461</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies.value().end(),</div>
|
|
<div class="line"><a id="l00462" name="l00462"></a><span class="lineno"> 462</span> <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a></div>
|
|
<div class="line"><a id="l00463" name="l00463"></a><span class="lineno"> 463</span> )</div>
|
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<div class="line"><a id="l00464" name="l00464"></a><span class="lineno"> 464</span> );</div>
|
|
<div class="line"><a id="l00465" name="l00465"></a><span class="lineno"> 465</span> }</div>
|
|
<div class="line"><a id="l00466" name="l00466"></a><span class="lineno"> 466</span> </div>
|
|
<div class="line"><a id="l00467" name="l00467"></a><span class="lineno"> 467</span> std::vector<atomic::Species> speciesVector;</div>
|
|
<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"> 468</span> std::vector<double> speciesMass;</div>
|
|
<div class="line"><a id="l00469" name="l00469"></a><span class="lineno"> 469</span> </div>
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<div class="line"><a id="l00470" name="l00470"></a><span class="lineno"> 470</span> speciesVector.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00471" name="l00471"></a><span class="lineno"> 471</span> speciesMass.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00472" name="l00472"></a><span class="lineno"> 472</span> </div>
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<div class="line"><a id="l00473" name="l00473"></a><span class="lineno"> 473</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &s: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>) {</div>
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<div class="line"><a id="l00474" name="l00474"></a><span class="lineno"> 474</span> speciesVector.emplace_back(s);</div>
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<div class="line"><a id="l00475" name="l00475"></a><span class="lineno"> 475</span> speciesMass.push_back(s.mass());</div>
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<div class="line"><a id="l00476" name="l00476"></a><span class="lineno"> 476</span> }</div>
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<div class="line"><a id="l00477" name="l00477"></a><span class="lineno"> 477</span> </div>
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<div class="line"><a id="l00478" name="l00478"></a><span class="lineno"> 478</span> std::vector<atomic::Species> sortedSpecies = sortVectorBy(speciesVector, speciesMass);</div>
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<div class="line"><a id="l00479" name="l00479"></a><span class="lineno"> 479</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies = sortedSpecies;</div>
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<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"> 480</span> <span class="keywordflow">return</span> std::distance(sortedSpecies.begin(), std::ranges::find(sortedSpecies, <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>));</div>
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<div class="line"><a id="l00481" name="l00481"></a><span class="lineno"> 481</span> }</div>
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</div>
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<div class="line"><a id="l00482" name="l00482"></a><span class="lineno"> 482</span> </div>
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<div class="foldopen" id="foldopen00483" data-start="{" data-end="}">
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<div class="line"><a id="l00483" name="l00483"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae4f854ded38f5e6fcd157a74a57cbf0c"> 483</a></span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ae4f854ded38f5e6fcd157a74a57cbf0c">Composition::getSpeciesAtIndex</a>(</div>
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<div class="line"><a id="l00484" name="l00484"></a><span class="lineno"> 484</span> <span class="keyword">const</span> <span class="keywordtype">size_t</span> index</div>
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<div class="line"><a id="l00485" name="l00485"></a><span class="lineno"> 485</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00486" name="l00486"></a><span class="lineno"> 486</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies.has_value()) {</div>
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<div class="line"><a id="l00487" name="l00487"></a><span class="lineno"> 487</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">m_cache</a>.sortedSpecies.value().at(index);</div>
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<div class="line"><a id="l00488" name="l00488"></a><span class="lineno"> 488</span> }</div>
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<div class="line"><a id="l00489" name="l00489"></a><span class="lineno"> 489</span> </div>
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<div class="line"><a id="l00490" name="l00490"></a><span class="lineno"> 490</span> std::vector<atomic::Species> speciesVector;</div>
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<div class="line"><a id="l00491" name="l00491"></a><span class="lineno"> 491</span> std::vector<double> speciesMass;</div>
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<div class="line"><a id="l00492" name="l00492"></a><span class="lineno"> 492</span> </div>
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<div class="line"><a id="l00493" name="l00493"></a><span class="lineno"> 493</span> speciesVector.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00494" name="l00494"></a><span class="lineno"> 494</span> speciesMass.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.size());</div>
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<div class="line"><a id="l00495" name="l00495"></a><span class="lineno"> 495</span> </div>
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<div class="line"><a id="l00496" name="l00496"></a><span class="lineno"> 496</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>) {</div>
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<div class="line"><a id="l00497" name="l00497"></a><span class="lineno"> 497</span> speciesVector.emplace_back(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>);</div>
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<div class="line"><a id="l00498" name="l00498"></a><span class="lineno"> 498</span> speciesMass.push_back(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.mass());</div>
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<div class="line"><a id="l00499" name="l00499"></a><span class="lineno"> 499</span> }</div>
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<div class="line"><a id="l00500" name="l00500"></a><span class="lineno"> 500</span> </div>
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<div class="line"><a id="l00501" name="l00501"></a><span class="lineno"> 501</span> std::vector<atomic::Species> sortedSymbols = sortVectorBy(speciesVector, speciesMass);</div>
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<div class="line"><a id="l00502" name="l00502"></a><span class="lineno"> 502</span> <span class="keywordflow">if</span> (index >= sortedSymbols.size()) {</div>
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<div class="line"><a id="l00503" name="l00503"></a><span class="lineno"> 503</span> LOG_ERROR(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"Index {} is out of range for composition of size {}."</span>, index, sortedSymbols.size());</div>
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<div class="line"><a id="l00504" name="l00504"></a><span class="lineno"> 504</span> <span class="keywordflow">throw</span> std::out_of_range(<span class="stringliteral">"Index "</span> + std::to_string(index) + <span class="stringliteral">" is out of range for composition of size "</span> + std::to_string(sortedSymbols.size()) + <span class="stringliteral">"."</span>);</div>
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<div class="line"><a id="l00505" name="l00505"></a><span class="lineno"> 505</span> }</div>
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<div class="line"><a id="l00506" name="l00506"></a><span class="lineno"> 506</span> <span class="keywordflow">return</span> sortedSymbols.at(index);</div>
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<div class="line"><a id="l00507" name="l00507"></a><span class="lineno"> 507</span> }</div>
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</div>
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<div class="line"><a id="l00508" name="l00508"></a><span class="lineno"> 508</span> </div>
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<div class="foldopen" id="foldopen00509" data-start="{" data-end="}">
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<div class="line"><a id="l00509" name="l00509"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd"> 509</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd">Composition::contains</a>(</div>
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<div class="line"><a id="l00510" name="l00510"></a><span class="lineno"> 510</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a></div>
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<div class="line"><a id="l00511" name="l00511"></a><span class="lineno"> 511</span> ) <span class="keyword">const</span> <span class="keyword">noexcept</span> {</div>
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<div class="line"><a id="l00512" name="l00512"></a><span class="lineno"> 512</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>.contains(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>);</div>
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<div class="line"><a id="l00513" name="l00513"></a><span class="lineno"> 513</span> }</div>
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</div>
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<div class="line"><a id="l00514" name="l00514"></a><span class="lineno"> 514</span> </div>
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<div class="foldopen" id="foldopen00515" data-start="{" data-end="}">
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<div class="line"><a id="l00515" name="l00515"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ac3bfb56a2587215a59894e76d4867ede"> 515</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd">Composition::contains</a>(</div>
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<div class="line"><a id="l00516" name="l00516"></a><span class="lineno"> 516</span> <span class="keyword">const</span> std::string &symbol</div>
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<div class="line"><a id="l00517" name="l00517"></a><span class="lineno"> 517</span> )<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00518" name="l00518"></a><span class="lineno"> 518</span> <span class="keyword">const</span> <span class="keyword">auto</span> <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a> = getSpecies(symbol);</div>
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|
<div class="line"><a id="l00519" name="l00519"></a><span class="lineno"> 519</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>) {</div>
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<div class="line"><a id="l00520" name="l00520"></a><span class="lineno"> 520</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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|
<div class="line"><a id="l00521" name="l00521"></a><span class="lineno"> 521</span> }</div>
|
|
<div class="line"><a id="l00522" name="l00522"></a><span class="lineno"> 522</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd">contains</a>(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.value());</div>
|
|
<div class="line"><a id="l00523" name="l00523"></a><span class="lineno"> 523</span> }</div>
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</div>
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<div class="line"><a id="l00524" name="l00524"></a><span class="lineno"> 524</span> </div>
|
|
<div class="foldopen" id="foldopen00525" data-start="{" data-end="}">
|
|
<div class="line"><a id="l00525" name="l00525"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a9d177d36b728442bcbd8cb66712c7c75"> 525</a></span> <span class="keywordtype">size_t</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a9d177d36b728442bcbd8cb66712c7c75">Composition::size</a>() const noexcept {</div>
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<div class="line"><a id="l00526" name="l00526"></a><span class="lineno"> 526</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>.size();</div>
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<div class="line"><a id="l00527" name="l00527"></a><span class="lineno"> 527</span> }</div>
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</div>
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<div class="line"><a id="l00528" name="l00528"></a><span class="lineno"> 528</span> </div>
|
|
<div class="foldopen" id="foldopen00529" data-start="{" data-end="}">
|
|
<div class="line"><a id="l00529" name="l00529"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7"> 529</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">Composition::setMolarAbundance</a>(</div>
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<div class="line"><a id="l00530" name="l00530"></a><span class="lineno"> 530</span> <span class="keyword">const</span> std::string &symbol,</div>
|
|
<div class="line"><a id="l00531" name="l00531"></a><span class="lineno"> 531</span> <span class="keyword">const</span> <span class="keywordtype">double</span> &molar_abundance</div>
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|
<div class="line"><a id="l00532" name="l00532"></a><span class="lineno"> 532</span> ) {</div>
|
|
<div class="line"><a id="l00533" name="l00533"></a><span class="lineno"> 533</span> <span class="keyword">const</span> <span class="keyword">auto</span> <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a> = getSpecies(symbol);</div>
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<div class="line"><a id="l00534" name="l00534"></a><span class="lineno"> 534</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>) {</div>
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<div class="line"><a id="l00535" name="l00535"></a><span class="lineno"> 535</span> throw_unknown_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), symbol);</div>
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|
<div class="line"><a id="l00536" name="l00536"></a><span class="lineno"> 536</span> }</div>
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<div class="line"><a id="l00537" name="l00537"></a><span class="lineno"> 537</span> </div>
|
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<div class="line"><a id="l00538" name="l00538"></a><span class="lineno"> 538</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.value(), molar_abundance);</div>
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<div class="line"><a id="l00539" name="l00539"></a><span class="lineno"> 539</span> }</div>
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</div>
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<div class="line"><a id="l00540" name="l00540"></a><span class="lineno"> 540</span> </div>
|
|
<div class="foldopen" id="foldopen00541" data-start="{" data-end="}">
|
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<div class="line"><a id="l00541" name="l00541"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ac386709ef1e872fa558b8e30fc8b4c44"> 541</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">Composition::setMolarAbundance</a>(</div>
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<div class="line"><a id="l00542" name="l00542"></a><span class="lineno"> 542</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">atomic::Species</a> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>,</div>
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<div class="line"><a id="l00543" name="l00543"></a><span class="lineno"> 543</span> <span class="keyword">const</span> <span class="keywordtype">double</span> &molar_abundance</div>
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<div class="line"><a id="l00544" name="l00544"></a><span class="lineno"> 544</span> ) {</div>
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<div class="line"><a id="l00545" name="l00545"></a><span class="lineno"> 545</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">m_registeredSpecies</a>.contains(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>)) {</div>
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<div class="line"><a id="l00546" name="l00546"></a><span class="lineno"> 546</span> throw_unregistered_symbol(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), std::string(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.name()));</div>
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|
<div class="line"><a id="l00547" name="l00547"></a><span class="lineno"> 547</span> }</div>
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<div class="line"><a id="l00548" name="l00548"></a><span class="lineno"> 548</span> <span class="keywordflow">if</span> (molar_abundance < 0.0) {</div>
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<div class="line"><a id="l00549" name="l00549"></a><span class="lineno"> 549</span> LOG_ERROR(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">getLogger</a>(), <span class="stringliteral">"Molar abundance must be non-negative for symbol {}. Currently it is {}."</span>, <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.name(), molar_abundance);</div>
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<div class="line"><a id="l00550" name="l00550"></a><span class="lineno"> 550</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">exceptions::InvalidCompositionError</a>(<span class="stringliteral">"Molar abundance must be non-negative, got "</span> + std::to_string(molar_abundance) + <span class="stringliteral">" for symbol "</span> + std::string(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>.name()) + <span class="stringliteral">"."</span>);</div>
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|
<div class="line"><a id="l00551" name="l00551"></a><span class="lineno"> 551</span> }</div>
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<div class="line"><a id="l00552" name="l00552"></a><span class="lineno"> 552</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">m_molarAbundances</a>.at(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>) = molar_abundance;</div>
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<div class="line"><a id="l00553" name="l00553"></a><span class="lineno"> 553</span> }</div>
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</div>
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<div class="line"><a id="l00554" name="l00554"></a><span class="lineno"> 554</span> </div>
|
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<div class="foldopen" id="foldopen00555" data-start="{" data-end="}">
|
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<div class="line"><a id="l00555" name="l00555"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a6baa22b92a78fd43d10d4941f30c8ac2"> 555</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">Composition::setMolarAbundance</a>(</div>
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<div class="line"><a id="l00556" name="l00556"></a><span class="lineno"> 556</span> <span class="keyword">const</span> std::vector<std::string> &symbols,</div>
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<div class="line"><a id="l00557" name="l00557"></a><span class="lineno"> 557</span> <span class="keyword">const</span> std::vector<double> &molar_abundances</div>
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<div class="line"><a id="l00558" name="l00558"></a><span class="lineno"> 558</span> ) {</div>
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<div class="line"><a id="l00559" name="l00559"></a><span class="lineno"> 559</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [symbol, y] : std::views::zip(symbols, molar_abundances)) {</div>
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<div class="line"><a id="l00560" name="l00560"></a><span class="lineno"> 560</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(symbol, y);</div>
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<div class="line"><a id="l00561" name="l00561"></a><span class="lineno"> 561</span> }</div>
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<div class="line"><a id="l00562" name="l00562"></a><span class="lineno"> 562</span> }</div>
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</div>
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<div class="line"><a id="l00563" name="l00563"></a><span class="lineno"> 563</span> </div>
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<div class="foldopen" id="foldopen00564" data-start="{" data-end="}">
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<div class="line"><a id="l00564" name="l00564"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae908cda3a994292e2eb767fa476b666b"> 564</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">Composition::setMolarAbundance</a>(</div>
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<div class="line"><a id="l00565" name="l00565"></a><span class="lineno"> 565</span> <span class="keyword">const</span> std::vector<atomic::Species> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>,</div>
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<div class="line"><a id="l00566" name="l00566"></a><span class="lineno"> 566</span> <span class="keyword">const</span> std::vector<double> &molar_abundances</div>
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<div class="line"><a id="l00567" name="l00567"></a><span class="lineno"> 567</span> ) {</div>
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<div class="line"><a id="l00568" name="l00568"></a><span class="lineno"> 568</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [s, y] : std::views::zip(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>, molar_abundances)) {</div>
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<div class="line"><a id="l00569" name="l00569"></a><span class="lineno"> 569</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(s, y);</div>
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<div class="line"><a id="l00570" name="l00570"></a><span class="lineno"> 570</span> }</div>
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<div class="line"><a id="l00571" name="l00571"></a><span class="lineno"> 571</span> }</div>
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</div>
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<div class="line"><a id="l00572" name="l00572"></a><span class="lineno"> 572</span> </div>
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<div class="foldopen" id="foldopen00573" data-start="{" data-end="}">
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<div class="line"><a id="l00573" name="l00573"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a49b06737a50df9c25a234499a1431388"> 573</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">Composition::setMolarAbundance</a>(</div>
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<div class="line"><a id="l00574" name="l00574"></a><span class="lineno"> 574</span> <span class="keyword">const</span> std::set<std::string> &symbols,</div>
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<div class="line"><a id="l00575" name="l00575"></a><span class="lineno"> 575</span> <span class="keyword">const</span> std::vector<double> &molar_abundances</div>
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<div class="line"><a id="l00576" name="l00576"></a><span class="lineno"> 576</span> ) {</div>
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<div class="line"><a id="l00577" name="l00577"></a><span class="lineno"> 577</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [symbol, y] : std::views::zip(symbols, molar_abundances)) {</div>
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<div class="line"><a id="l00578" name="l00578"></a><span class="lineno"> 578</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(symbol, y);</div>
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<div class="line"><a id="l00579" name="l00579"></a><span class="lineno"> 579</span> }</div>
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<div class="line"><a id="l00580" name="l00580"></a><span class="lineno"> 580</span> }</div>
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</div>
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<div class="line"><a id="l00581" name="l00581"></a><span class="lineno"> 581</span> </div>
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<div class="foldopen" id="foldopen00582" data-start="{" data-end="}">
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<div class="line"><a id="l00582" name="l00582"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ad7af2f8f3050969a6c5b9a9ef5fead64"> 582</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">Composition::setMolarAbundance</a>(</div>
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<div class="line"><a id="l00583" name="l00583"></a><span class="lineno"> 583</span> <span class="keyword">const</span> std::set<atomic::Species> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>,</div>
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<div class="line"><a id="l00584" name="l00584"></a><span class="lineno"> 584</span> <span class="keyword">const</span> std::vector<double> &molar_abundances</div>
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<div class="line"><a id="l00585" name="l00585"></a><span class="lineno"> 585</span> ) {</div>
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<div class="line"><a id="l00586" name="l00586"></a><span class="lineno"> 586</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& [s, y] : std::views::zip(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>, molar_abundances)) {</div>
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<div class="line"><a id="l00587" name="l00587"></a><span class="lineno"> 587</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">setMolarAbundance</a>(s, y);</div>
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<div class="line"><a id="l00588" name="l00588"></a><span class="lineno"> 588</span> }</div>
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<div class="line"><a id="l00589" name="l00589"></a><span class="lineno"> 589</span> }</div>
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</div>
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<div class="line"><a id="l00590" name="l00590"></a><span class="lineno"> 590</span></div>
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<div class="line"><a id="l00592" name="l00592"></a><span class="lineno"> 592</span> </div>
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<div class="foldopen" id="foldopen00593" data-start="{" data-end="}">
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<div class="line"><a id="l00593" name="l00593"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a36c2525d21cd932065bb2bb30bc57fb4"> 593</a></span> std::ostream& <a class="code hl_function" href="namespacefourdst_1_1composition.html#a5e8ccc2bd9e91eebcd3ef5fe470163a1">operator<<</a>(</div>
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<div class="line"><a id="l00594" name="l00594"></a><span class="lineno"> 594</span> std::ostream& os,</div>
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<div class="line"><a id="l00595" name="l00595"></a><span class="lineno"> 595</span> <span class="keyword">const</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a>& <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a></div>
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<div class="line"><a id="l00596" name="l00596"></a><span class="lineno"> 596</span> ) {</div>
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<div class="line"><a id="l00597" name="l00597"></a><span class="lineno"> 597</span> os << <span class="stringliteral">"Composition(Mass Fractions => ["</span>;</div>
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<div class="line"><a id="l00598" name="l00598"></a><span class="lineno"> 598</span> <span class="keywordtype">size_t</span> count = 0;</div>
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<div class="line"><a id="l00599" name="l00599"></a><span class="lineno"> 599</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a> : <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_registeredSpecies) {</div>
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<div class="line"><a id="l00600" name="l00600"></a><span class="lineno"> 600</span> os << <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a> << <span class="stringliteral">": "</span> << <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.getMassFraction(<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">species</a>);</div>
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<div class="line"><a id="l00601" name="l00601"></a><span class="lineno"> 601</span> <span class="keywordflow">if</span> (count < <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.size() - 1) {</div>
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<div class="line"><a id="l00602" name="l00602"></a><span class="lineno"> 602</span> os << <span class="stringliteral">", "</span>;</div>
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<div class="line"><a id="l00603" name="l00603"></a><span class="lineno"> 603</span> }</div>
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<div class="line"><a id="l00604" name="l00604"></a><span class="lineno"> 604</span> count++;</div>
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<div class="line"><a id="l00605" name="l00605"></a><span class="lineno"> 605</span> }</div>
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<div class="line"><a id="l00606" name="l00606"></a><span class="lineno"> 606</span> os << <span class="stringliteral">"])"</span>;</div>
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<div class="line"><a id="l00607" name="l00607"></a><span class="lineno"> 607</span> <span class="keywordflow">return</span> os;</div>
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<div class="line"><a id="l00608" name="l00608"></a><span class="lineno"> 608</span> }</div>
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</div>
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<div class="line"><a id="l00609" name="l00609"></a><span class="lineno"> 609</span> </div>
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<div class="line"><a id="l00610" name="l00610"></a><span class="lineno"> 610</span>} <span class="comment">// namespace fourdst::composition</span></div>
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<div class="ttc" id="aatomic_species_8h_html"><div class="ttname"><a href="atomic_species_8h.html">atomicSpecies.h</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a02cd9d9608da082a200fdfa86d14bf5d"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a02cd9d9608da082a200fdfa86d14bf5d">fourdst::composition::Composition::m_cache</a></div><div class="ttdeci">CompositionCache m_cache</div><div class="ttdoc">Cache for computed properties to avoid redundant calculations.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00152">composition.h:152</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a0d94f62402bb90b5d12679faeaa8c5d7"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a0d94f62402bb90b5d12679faeaa8c5d7">fourdst::composition::Composition::getSpeciesIndex</a></div><div class="ttdeci">size_t getSpeciesIndex(const std::string &symbol) const override</div><div class="ttdoc">get the index in the sorted vector representation for a given symbol</div><div class="ttdef"><b>Definition</b> <a href="#l00438">composition.cpp:438</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a194f715788e7921bd611579440de2ecd"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a194f715788e7921bd611579440de2ecd">fourdst::composition::Composition::contains</a></div><div class="ttdeci">bool contains(const atomic::Species &species) const noexcept override</div><div class="ttdoc">Checks if a given species is present in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00509">composition.cpp:509</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a1f87ed64a1be9a6091c852131d24e476"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a1f87ed64a1be9a6091c852131d24e476">fourdst::composition::Composition::getNumberFraction</a></div><div class="ttdeci">std::unordered_map< atomic::Species, double > getNumberFraction() const noexcept override</div><div class="ttdoc">Gets the number fractions of all species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00283">composition.cpp:283</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a23b83b76ee025f6fc009184ee19bba88"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">fourdst::composition::Composition::Composition</a></div><div class="ttdeci">Composition()=default</div><div class="ttdoc">Default constructor.</div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a262d7133035d4e6f45daa81827abf5e7"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a262d7133035d4e6f45daa81827abf5e7">fourdst::composition::Composition::setMolarAbundance</a></div><div class="ttdeci">void setMolarAbundance(const std::string &symbol, const double &molar_abundance)</div><div class="ttdoc">Sets the molar abundance for a given symbol.</div><div class="ttdef"><b>Definition</b> <a href="#l00529">composition.cpp:529</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a33db253ca50431b5166d43412ff18f71"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a33db253ca50431b5166d43412ff18f71">fourdst::composition::Composition::getRegisteredSpecies</a></div><div class="ttdeci">const std::set< atomic::Species > & getRegisteredSpecies() const noexcept override</div><div class="ttdoc">Get a set of all species that are registered in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00222">composition.cpp:222</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a392a34c19f45d6c936cc7030e6cfaf3f"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a392a34c19f45d6c936cc7030e6cfaf3f">fourdst::composition::Composition::registerSpecies</a></div><div class="ttdeci">void registerSpecies(const atomic::Species &species) noexcept</div><div class="ttdoc">Registers a new species by extracting its symbol.</div><div class="ttdef"><b>Definition</b> <a href="#l00197">composition.cpp:197</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a3ab4dcda0bfd1a35b169bcc57fe66725"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a3ab4dcda0bfd1a35b169bcc57fe66725">fourdst::composition::Composition::registerSymbol</a></div><div class="ttdeci">void registerSymbol(const std::string &symbol)</div><div class="ttdoc">Registers a new symbol for inclusion in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00178">composition.cpp:178</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a3ae885c28580ae15be8c16614bef3b0e"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a3ae885c28580ae15be8c16614bef3b0e">fourdst::composition::Composition::getRegisteredSymbols</a></div><div class="ttdeci">std::set< std::string > getRegisteredSymbols() const noexcept override</div><div class="ttdoc">Gets the registered symbols.</div><div class="ttdef"><b>Definition</b> <a href="#l00214">composition.cpp:214</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a452b0affb86dc971a96c80d01f4fcb2b"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a452b0affb86dc971a96c80d01f4fcb2b">fourdst::composition::Composition::m_registeredSpecies</a></div><div class="ttdeci">std::set< atomic::Species > m_registeredSpecies</div><div class="ttdoc">Set of registered species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00149">composition.h:149</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a46a706f9e4c06a45b45ae3dffdde5e9e"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a46a706f9e4c06a45b45ae3dffdde5e9e">fourdst::composition::Composition::getLogger</a></div><div class="ttdeci">static quill::Logger * getLogger()</div><div class="ttdoc">Gets the logger instance for the Composition class. This is static to ensure that all composition obj...</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00144">composition.h:144</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a4ec1e23cfecef764cb831171fed62fc2"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a4ec1e23cfecef764cb831171fed62fc2">fourdst::composition::Composition::operator=</a></div><div class="ttdeci">Composition & operator=(Composition const &other)</div><div class="ttdoc">Assignment operator.</div><div class="ttdef"><b>Definition</b> <a href="#l00168">composition.cpp:168</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a90fc71d1fe03017ee4c7a1cac69d24fb"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a90fc71d1fe03017ee4c7a1cac69d24fb">fourdst::composition::Composition::getElectronAbundance</a></div><div class="ttdeci">double getElectronAbundance() const noexcept override</div><div class="ttdoc">Compute the electron abundance of the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00321">composition.cpp:321</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a9d177d36b728442bcbd8cb66712c7c75"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a9d177d36b728442bcbd8cb66712c7c75">fourdst::composition::Composition::size</a></div><div class="ttdeci">size_t size() const noexcept override</div><div class="ttdoc">Gets the number of registered species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00525">composition.cpp:525</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a9ea2b673341fdc67afeb0f0517a54c8c"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a9ea2b673341fdc67afeb0f0517a54c8c">fourdst::composition::Composition::getMassFraction</a></div><div class="ttdeci">std::unordered_map< atomic::Species, double > getMassFraction() const noexcept override</div><div class="ttdoc">Gets the mass fractions of all species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00251">composition.cpp:251</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_aa05a640e0ea80142682bf4ee30a93c7f"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#aa05a640e0ea80142682bf4ee30a93c7f">fourdst::composition::Composition::m_molarAbundances</a></div><div class="ttdeci">std::map< atomic::Species, double > m_molarAbundances</div><div class="ttdoc">Map of species to their molar abundances.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00150">composition.h:150</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_aac5b214a3d1278e127422224cb9cee50"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#aac5b214a3d1278e127422224cb9cee50">fourdst::composition::Composition::getCanonicalComposition</a></div><div class="ttdeci">CanonicalComposition getCanonicalComposition() const</div><div class="ttdoc">Compute the canonical composition (X, Y, Z) of the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00330">composition.cpp:330</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_abcb391f5fca2b636127e48e681e4c3ee"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#abcb391f5fca2b636127e48e681e4c3ee">fourdst::composition::Composition::getMolarAbundanceVector</a></div><div class="ttdeci">std::vector< double > getMolarAbundanceVector() const noexcept override</div><div class="ttdoc">Get a uniform vector representation of the molar abundances stored in the composition object sorted s...</div><div class="ttdef"><b>Definition</b> <a href="#l00416">composition.cpp:416</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_add67a92d73e3a57a2bbdb52bc9ca3bfe"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#add67a92d73e3a57a2bbdb52bc9ca3bfe">fourdst::composition::Composition::getMolarAbundance</a></div><div class="ttdeci">double getMolarAbundance(const std::string &symbol) const override</div><div class="ttdoc">Gets the molar abundances of all species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00291">composition.cpp:291</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_ae4f72972cf4d1ff422d0790080e11473"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#ae4f72972cf4d1ff422d0790080e11473">fourdst::composition::Composition::getNumberFractionVector</a></div><div class="ttdeci">std::vector< double > getNumberFractionVector() const noexcept override</div><div class="ttdoc">Get a uniform vector representation of the number fractions stored in the composition object sorted s...</div><div class="ttdef"><b>Definition</b> <a href="#l00395">composition.cpp:395</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_ae4f854ded38f5e6fcd157a74a57cbf0c"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#ae4f854ded38f5e6fcd157a74a57cbf0c">fourdst::composition::Composition::getSpeciesAtIndex</a></div><div class="ttdeci">atomic::Species getSpeciesAtIndex(size_t index) const override</div><div class="ttdoc">Get the species at a given index in the sorted vector representation.</div><div class="ttdef"><b>Definition</b> <a href="#l00483">composition.cpp:483</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_af4f44aaf8b7e0d63872a70b5e2131369"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#af4f44aaf8b7e0d63872a70b5e2131369">fourdst::composition::Composition::getMassFractionVector</a></div><div class="ttdeci">std::vector< double > getMassFractionVector() const noexcept override</div><div class="ttdoc">Get a uniform vector representation of the mass fraction stored in the composition object sorted such...</div><div class="ttdef"><b>Definition</b> <a href="#l00373">composition.cpp:373</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_afbbb5e51ad5ae5c0fa6bc0094195aecd"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#afbbb5e51ad5ae5c0fa6bc0094195aecd">fourdst::composition::Composition::getMeanParticleMass</a></div><div class="ttdeci">double getMeanParticleMass() const noexcept override</div><div class="ttdoc">Compute the mean particle mass of the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00311">composition.cpp:311</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">fourdst::composition::exceptions::InvalidCompositionError</a></div><div class="ttdoc">Exception thrown when a composition is in an invalid or inconsistent state.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00041">exceptions_composition.h:41</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_unknown_symbol_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_unknown_symbol_error.html">fourdst::composition::exceptions::UnknownSymbolError</a></div><div class="ttdoc">Exception thrown when an unknown symbol is encountered.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00077">exceptions_composition.h:77</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_unregistered_symbol_error.html">fourdst::composition::exceptions::UnregisteredSymbolError</a></div><div class="ttdoc">Exception thrown when a symbol is used that has not been registered.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00051">exceptions_composition.h:51</a></div></div>
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<div class="ttc" id="acomposition_8h_html"><div class="ttname"><a href="composition_8h.html">composition.h</a></div></div>
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<div class="ttc" id="aexceptions__composition_8h_html"><div class="ttname"><a href="exceptions__composition_8h.html">exceptions_composition.h</a></div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html"><div class="ttname"><a href="namespacefourdst_1_1atomic.html">fourdst::atomic</a></div><div class="ttdoc">Contains canonical information about atomic species and elements used by 4D-STAR.</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a0c96e4ac6ca0140e91ff32207c9395e9"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a0c96e4ac6ca0140e91ff32207c9395e9">fourdst::atomic::H_7</a></div><div class="ttdeci">static const Species H_7("H-7", "H", 5, 6, 1, 7, 940.0, "B-", 23062.0, 652.0, "/2+#", "n ?", 7.052749, 1078.0)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a0eac406fa90f2925ea40737380ce0d74"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a0eac406fa90f2925ea40737380ce0d74">fourdst::atomic::H_2</a></div><div class="ttdeci">static const Species H_2("H-2", "H", 0, 1, 1, 2, 1112.2831, "B-", std::numeric_limits< double >::quiet_NaN(), std::numeric_limits< double >::infinity(), "+*", "S=0.0145 78", 2.014101777844, 1.5e-05)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a11a078384fa8a6d313333d92e6d8851a"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a11a078384fa8a6d313333d92e6d8851a">fourdst::atomic::H_6</a></div><div class="ttdeci">static const Species H_6("H-6", "H", 4, 5, 1, 6, 961.6395, "B-", 24283.6294, 294.0, "-#", "?;3n ?", 6.044955437, 272.816)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a2a9fea0f9d56b153f829192a5c79d64d"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a2a9fea0f9d56b153f829192a5c79d64d">fourdst::atomic::He_10</a></div><div class="ttdeci">static const Species He_10("He-10", "He", 6, 8, 2, 10, 2995.134, "B-", 16144.5191, 260.0, "+", "n=100", 10.052815306, 99.676)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a31064f9bb4ce03b23bebd6d4527bd9ff"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a31064f9bb4ce03b23bebd6d4527bd9ff">fourdst::atomic::He_9</a></div><div class="ttdeci">static const Species He_9("He-9", "He", 5, 7, 2, 9, 3349.038, "B-", 15980.9213, 2.5, "/2(+)", "=100", 9.043946414, 50.259)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a3f619cc8f8b2cd718a4082c6adb0de90"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">fourdst::atomic::species</a></div><div class="ttdeci">static const std::unordered_map< std::string, const Species & > species</div><div class="ttdoc">Map of species names to their corresponding Species objects.</div><div class="ttdef"><b>Definition</b> <a href="species_8h_source.html#l03579">species.h:3579</a></div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a5bf469759634aaacc63420f84a05b04b"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a5bf469759634aaacc63420f84a05b04b">fourdst::atomic::He_8</a></div><div class="ttdeci">static const Species He_8("He-8", "He", 4, 6, 2, 8, 3924.521, "B-", 10663.8784, 119.5, "+", "-=100;B-n=16 1;B-t=0.9 1", 8.033934388, 0.095)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a5ca60b34f7ec098da5d2bfbfc404bf3d"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a5ca60b34f7ec098da5d2bfbfc404bf3d">fourdst::atomic::He_3</a></div><div class="ttdeci">static const Species He_3("He-3", "He", -1, 1, 2, 3, 2572.68044, "B-", -13736.0, std::numeric_limits< double >::infinity(), "/2+*", "S=0.0002 2", 3.01602932197, 6e-05)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a6766bc834fd656df51bdcf22f7d97877"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a6766bc834fd656df51bdcf22f7d97877">fourdst::atomic::H_1</a></div><div class="ttdeci">static const Species H_1("H-1", "H", -1, 0, 1, 1, 0.0, "B-", std::numeric_limits< double >::quiet_NaN(), std::numeric_limits< double >::infinity(), "/2+*", "S=99.9855 78", 1.007825031898, 1.4e-05)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a7380b7fa06e2d923d2ebdb7eea18ef60"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a7380b7fa06e2d923d2ebdb7eea18ef60">fourdst::atomic::H_5</a></div><div class="ttdeci">static const Species H_5("H-5", "H", 3, 4, 1, 5, 1336.3592, "B-", 21661.2131, 86.0, "1/2+)", "n=100", 5.035311492, 96.02)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_a7e5f3e73bd4fadfce3a1f86dba9fada8"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#a7e5f3e73bd4fadfce3a1f86dba9fada8">fourdst::atomic::He_7</a></div><div class="ttdeci">static const Species He_7("He-7", "He", 3, 5, 2, 7, 4123.0578, "B-", 11166.0229, 2.51, "3/2)-", "=100", 7.027990652, 8.115)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_ab665e3014e2a805624227350699f141a"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#ab665e3014e2a805624227350699f141a">fourdst::atomic::He_4</a></div><div class="ttdeci">static const Species He_4("He-4", "He", 0, 2, 2, 4, 7073.9156, "B-", -22898.274, std::numeric_limits< double >::infinity(), "+", "S=99.9998 2", 4.00260325413, 0.00016)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_ae26dd796d5688fd18f76563227a36d89"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#ae26dd796d5688fd18f76563227a36d89">fourdst::atomic::He_5</a></div><div class="ttdeci">static const Species He_5("He-5", "He", 1, 3, 2, 5, 5512.1325, "B-", -447.6529, 602.0, "/2-", "=100", 5.012057224, 21.47)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_aef4effd489bc5c3048b1d11397e0055d"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#aef4effd489bc5c3048b1d11397e0055d">fourdst::atomic::H_3</a></div><div class="ttdeci">static const Species H_3("H-3", "H", 1, 2, 1, 3, 2827.2654, "B-", 18.59202, 388789632.0, "/2+*", "-=100", 3.01604928132, 8e-05)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_af13ee6f2bbc2d1770746835f6d72ddff"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#af13ee6f2bbc2d1770746835f6d72ddff">fourdst::atomic::He_6</a></div><div class="ttdeci">static const Species He_6("He-6", "He", 2, 4, 2, 6, 4878.5199, "B-", 3505.2147, 806.92, "+", "-=100;B-d=0.000278 18", 6.018885889, 0.057)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1atomic_html_affc40733f035db6b300952134eb25a29"><div class="ttname"><a href="namespacefourdst_1_1atomic.html#affc40733f035db6b300952134eb25a29">fourdst::atomic::H_4</a></div><div class="ttdeci">static const Species H_4("H-4", "H", 2, 3, 1, 4, 1720.4491, "B-", 22196.2131, 139.0, "-", "=100", 4.026431867, 107.354)</div></div>
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<div class="ttc" id="anamespacefourdst_1_1composition_html"><div class="ttname"><a href="namespacefourdst_1_1composition.html">fourdst::composition</a></div><div class="ttdoc">Utilities and types for representing and manipulating chemical compositions.</div></div>
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<div class="ttc" id="anamespacefourdst_1_1composition_html_a5e8ccc2bd9e91eebcd3ef5fe470163a1"><div class="ttname"><a href="namespacefourdst_1_1composition.html#a5e8ccc2bd9e91eebcd3ef5fe470163a1">fourdst::composition::operator<<</a></div><div class="ttdeci">std::ostream & operator<<(std::ostream &os, const Composition &composition)</div><div class="ttdoc">OVERLOADS.</div><div class="ttdef"><b>Definition</b> <a href="#l00593">composition.cpp:593</a></div></div>
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<div class="ttc" id="aspecies_8h_html"><div class="ttname"><a href="species_8h.html">species.h</a></div></div>
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<div class="ttc" id="astructfourdst_1_1atomic_1_1_species_html"><div class="ttname"><a href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a></div><div class="ttdoc">Represents an atomic species (isotope) with its fundamental physical properties.</div><div class="ttdef"><b>Definition</b> <a href="atomic_species_8h_source.html#l00051">atomicSpecies.h:51</a></div></div>
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<div class="ttc" id="astructfourdst_1_1atomic_1_1_species_html_a1fcc01fc978b34ba2531117f10be6741"><div class="ttname"><a href="structfourdst_1_1atomic_1_1_species.html#a1fcc01fc978b34ba2531117f10be6741">fourdst::atomic::Species::name</a></div><div class="ttdeci">std::string_view name() const</div><div class="ttdoc">Gets the name of the species.</div><div class="ttdef"><b>Definition</b> <a href="atomic_species_8h_source.html#l00210">atomicSpecies.h:210</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_canonical_composition_html"><div class="ttname"><a href="structfourdst_1_1composition_1_1_canonical_composition.html">fourdst::composition::CanonicalComposition</a></div><div class="ttdoc">Represents the canonical (X, Y, Z) composition of stellar material.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00044">composition.h:44</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_canonical_composition_html_a93927bfccc5d2b3906565d092ed4f7f4"><div class="ttname"><a href="structfourdst_1_1composition_1_1_canonical_composition.html#a93927bfccc5d2b3906565d092ed4f7f4">fourdst::composition::CanonicalComposition::Y</a></div><div class="ttdeci">double Y</div><div class="ttdoc">Mass fraction of Helium.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00046">composition.h:46</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_canonical_composition_html_abe5b01574242f8eaabd00c3d653291f7"><div class="ttname"><a href="structfourdst_1_1composition_1_1_canonical_composition.html#abe5b01574242f8eaabd00c3d653291f7">fourdst::composition::CanonicalComposition::X</a></div><div class="ttdeci">double X</div><div class="ttdoc">Mass fraction of Hydrogen.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00045">composition.h:45</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_canonical_composition_html_ae1981f5ddd36abd17a4a69fa1f43de18"><div class="ttname"><a href="structfourdst_1_1composition_1_1_canonical_composition.html#ae1981f5ddd36abd17a4a69fa1f43de18">fourdst::composition::CanonicalComposition::Z</a></div><div class="ttdeci">double Z</div><div class="ttdoc">Mass fraction of Metals.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00047">composition.h:47</a></div></div>
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