1109 lines
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<div id="projectname">fourdst::libcomposition<span id="projectnumber"> v1.5.2</span>
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<div id="projectbrief">Robust atomic species information library</div>
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<div class="headertitle"><div class="title">composition.cpp</div></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: March 26, 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 <array></span></div>
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<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span><span class="preprocessor">#include <ranges></span></div>
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<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span> </div>
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<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span><span class="preprocessor">#include <utility></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><span class="preprocessor">#include "<a class="code" href="atomic_species_8h.html">fourdst/composition/atomicSpecies.h</a>"</span></div>
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<div class="line"><a id="l00032" name="l00032"></a><span class="lineno"> 32</span><span class="preprocessor">#include "<a class="code" href="species_8h.html">fourdst/composition/species.h</a>"</span></div>
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<div class="line"><a id="l00033" name="l00033"></a><span class="lineno"> 33</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="l00034" name="l00034"></a><span class="lineno"> 34</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="l00035" name="l00035"></a><span class="lineno"> 35</span> </div>
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<div class="line"><a id="l00036" name="l00036"></a><span class="lineno"> 36</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="line"><a id="l00037" name="l00037"></a><span class="lineno"> 37</span> </div>
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<div class="foldopen" id="foldopen00038" data-start="{" data-end="}">
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<div class="line"><a id="l00038" name="l00038"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd"> 38</a></span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd">CompositionEntry::CompositionEntry</a>() :</div>
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<div class="line"><a id="l00039" name="l00039"></a><span class="lineno"> 39</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a>(<span class="stringliteral">"H-1"</span>),</div>
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<div class="line"><a id="l00040" name="l00040"></a><span class="lineno"> 40</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>(<a class="code hl_namespace" href="namespacefourdst.html">fourdst</a>::<a class="code hl_namespace" href="namespacefourdst_1_1atomic.html">atomic</a>::species.at(<span class="stringliteral">"H-1"</span>)),</div>
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<div class="line"><a id="l00041" name="l00041"></a><span class="lineno"> 41</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a391e899874cd7ef299a3ae1f64c016d2">m_initialized</a>(false) {} <span class="comment">// Note: Default entry is uninitialized, must be explicitly set.</span></div>
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</div>
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<div class="line"><a id="l00042" name="l00042"></a><span class="lineno"> 42</span> </div>
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<div class="foldopen" id="foldopen00043" data-start="{" data-end="}">
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<div class="line"><a id="l00043" name="l00043"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#af27b09bb4e1ee357bb657146feb6039e"> 43</a></span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd">CompositionEntry::CompositionEntry</a>(<span class="keyword">const</span> std::string& <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>, <span class="keyword">const</span> <span class="keywordtype">bool</span> massFracMode) : <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a>(<a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>), <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>(<a class="code hl_namespace" href="namespacefourdst.html">fourdst</a>::<a class="code hl_namespace" href="namespacefourdst_1_1atomic.html">atomic</a>::species.at(<a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>)), <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>(massFracMode) {</div>
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<div class="line"><a id="l00044" name="l00044"></a><span class="lineno"> 44</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a5885a0e33687bceb15b225a00163e9d3">setSpecies</a>(<a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>);</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>
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<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> </div>
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<div class="foldopen" id="foldopen00047" data-start="{" data-end="}">
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<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a38f3e109b2952c1f0e7444d7fb9e93a0"> 47</a></span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd">CompositionEntry::CompositionEntry</a>(<span class="keyword">const</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd">CompositionEntry</a>& entry) :</div>
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<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a>),</div>
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<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>),</div>
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<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>),</div>
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<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a>),</div>
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<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a>),</div>
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<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a>),</div>
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<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a391e899874cd7ef299a3ae1f64c016d2">m_initialized</a>(entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a391e899874cd7ef299a3ae1f64c016d2">m_initialized</a>) {}</div>
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</div>
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<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> </div>
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<div class="foldopen" id="foldopen00056" data-start="{" data-end="}">
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<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a5885a0e33687bceb15b225a00163e9d3"> 56</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a5885a0e33687bceb15b225a00163e9d3">CompositionEntry::setSpecies</a>(<span class="keyword">const</span> std::string& <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>) {</div>
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<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a391e899874cd7ef299a3ae1f64c016d2">m_initialized</a>) {</div>
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<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_entry_already_initialized_error.html">exceptions::EntryAlreadyInitializedError</a>(<span class="stringliteral">"Composition entry is already initialized."</span>);</div>
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<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> }</div>
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<div class="line"><a id="l00060" name="l00060"></a><span class="lineno"> 60</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">fourdst::atomic::species</a>.contains(<a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>)) {</div>
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<div class="line"><a id="l00061" name="l00061"></a><span class="lineno"> 61</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_species_symbol_error.html">exceptions::InvalidSpeciesSymbolError</a>(<span class="stringliteral">"Invalid symbol."</span>);</div>
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<div class="line"><a id="l00062" name="l00062"></a><span class="lineno"> 62</span> }</div>
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<div class="line"><a id="l00063" name="l00063"></a><span class="lineno"> 63</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a> = <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>;</div>
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<div class="line"><a id="l00064" name="l00064"></a><span class="lineno"> 64</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a> = <a class="code hl_variable" href="namespacefourdst_1_1atomic.html#a3f619cc8f8b2cd718a4082c6adb0de90">fourdst::atomic::species</a>.at(<a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">symbol</a>);</div>
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<div class="line"><a id="l00065" name="l00065"></a><span class="lineno"> 65</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a391e899874cd7ef299a3ae1f64c016d2">m_initialized</a> = <span class="keyword">true</span>;</div>
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<div class="line"><a id="l00066" name="l00066"></a><span class="lineno"> 66</span> }</div>
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</div>
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<div class="line"><a id="l00067" name="l00067"></a><span class="lineno"> 67</span> </div>
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<div class="foldopen" id="foldopen00068" data-start="{" data-end="}">
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<div class="line"><a id="l00068" name="l00068"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0"> 68</a></span> std::string <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">CompositionEntry::symbol</a>()<span class="keyword"> const </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="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a>;</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>
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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="foldopen" id="foldopen00072" data-start="{" data-end="}">
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<div class="line"><a id="l00072" name="l00072"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc"> 72</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc">CompositionEntry::mass_fraction</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00073" name="l00073"></a><span class="lineno"> 73</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</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_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition entry is in number fraction mode."</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> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a>;</div>
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<div class="line"><a id="l00077" name="l00077"></a><span class="lineno"> 77</span> }</div>
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</div>
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<div class="line"><a id="l00078" name="l00078"></a><span class="lineno"> 78</span> </div>
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<div class="foldopen" id="foldopen00079" data-start="{" data-end="}">
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<div class="line"><a id="l00079" name="l00079"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a27b0ae0f7ef9469d515c4c7b6ec8dc22"> 79</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc">CompositionEntry::mass_fraction</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> meanMolarMass)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"> 80</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a>;</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="comment">// Convert from number fraction to mass fraction using: X_i = n_i * A_i / <A></span></div>
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<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"> 84</span> <span class="comment">// where m_relAbundance is n_i * A_i and meanMolarMass is <A>.</span></div>
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<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a> / meanMolarMass;</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>
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<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"> 87</span> </div>
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<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> </div>
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<div class="foldopen" id="foldopen00089" data-start="{" data-end="}">
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<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a2d55492d285068d4a64db5602dfb1c78"> 89</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a2d55492d285068d4a64db5602dfb1c78">CompositionEntry::number_fraction</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition entry is in mass fraction mode."</span>);</div>
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<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span> }</div>
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<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a>;</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>
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<div class="line"><a id="l00095" name="l00095"></a><span class="lineno"> 95</span> </div>
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<div class="foldopen" id="foldopen00096" data-start="{" data-end="}">
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<div class="line"><a id="l00096" name="l00096"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#ab96d976b53f3828237525005b904a39c"> 96</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a2d55492d285068d4a64db5602dfb1c78">CompositionEntry::number_fraction</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> totalMoles)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00097" name="l00097"></a><span class="lineno"> 97</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00098" name="l00098"></a><span class="lineno"> 98</span> <span class="comment">// Convert from mass fraction to number fraction using: n_i = (X_i / A_i) / sum(X_j / A_j)</span></div>
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<div class="line"><a id="l00099" name="l00099"></a><span class="lineno"> 99</span> <span class="comment">// where m_relAbundance is X_i / A_i and totalMoles is sum(X_j / A_j).</span></div>
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<div class="line"><a id="l00100" name="l00100"></a><span class="lineno"> 100</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a> / totalMoles;</div>
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<div class="line"><a id="l00101" name="l00101"></a><span class="lineno"> 101</span> }</div>
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<div class="line"><a id="l00102" name="l00102"></a><span class="lineno"> 102</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a>;</div>
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<div class="line"><a id="l00103" name="l00103"></a><span class="lineno"> 103</span> }</div>
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</div>
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<div class="line"><a id="l00104" name="l00104"></a><span class="lineno"> 104</span> </div>
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<div class="foldopen" id="foldopen00105" data-start="{" data-end="}">
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<div class="line"><a id="l00105" name="l00105"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#ab6619d23e111905d1e3ab16ee822d96c"> 105</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#ab6619d23e111905d1e3ab16ee822d96c">CompositionEntry::rel_abundance</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00106" name="l00106"></a><span class="lineno"> 106</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a>;</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>
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<div class="line"><a id="l00108" name="l00108"></a><span class="lineno"> 108</span> </div>
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<div class="foldopen" id="foldopen00109" data-start="{" data-end="}">
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<div class="line"><a id="l00109" name="l00109"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#af4f8d292d18755670a914072e2260dfb"> 109</a></span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#af4f8d292d18755670a914072e2260dfb">CompositionEntry::isotope</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00110" name="l00110"></a><span class="lineno"> 110</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>;</div>
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<div class="line"><a id="l00111" name="l00111"></a><span class="lineno"> 111</span> }</div>
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</div>
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<div class="line"><a id="l00112" name="l00112"></a><span class="lineno"> 112</span> </div>
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<div class="foldopen" id="foldopen00113" data-start="{" data-end="}">
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<div class="line"><a id="l00113" name="l00113"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a4d6df43e098e7e2e2d94ff7fb76cb4c2"> 113</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a4d6df43e098e7e2e2d94ff7fb76cb4c2">CompositionEntry::setMassFraction</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc">mass_fraction</a>) {</div>
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<div class="line"><a id="l00114" name="l00114"></a><span class="lineno"> 114</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00115" name="l00115"></a><span class="lineno"> 115</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition entry is in number fraction mode."</span>);</div>
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<div class="line"><a id="l00116" name="l00116"></a><span class="lineno"> 116</span> }</div>
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<div class="line"><a id="l00117" name="l00117"></a><span class="lineno"> 117</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a> = <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc">mass_fraction</a>;</div>
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<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"> 118</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a> = <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a> / <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>.mass();</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>
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<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"> 120</span> </div>
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<div class="foldopen" id="foldopen00121" data-start="{" data-end="}">
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<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a9ec47cf4b3399128d3836c1b24b031b0"> 121</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a9ec47cf4b3399128d3836c1b24b031b0">CompositionEntry::setNumberFraction</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a2d55492d285068d4a64db5602dfb1c78">number_fraction</a>) {</div>
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<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"> 122</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"> 123</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition entry is in mass fraction mode."</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> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a> = <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a2d55492d285068d4a64db5602dfb1c78">number_fraction</a>;</div>
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<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"> 126</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a> = <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a> * <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">m_isotope</a>.mass();</div>
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<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"> 127</span> }</div>
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</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="foldopen" id="foldopen00129" data-start="{" data-end="}">
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<div class="line"><a id="l00129" name="l00129"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a3fb3f63a4e5675c6fefb662a8e3e7aa3"> 129</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a3fb3f63a4e5675c6fefb662a8e3e7aa3">CompositionEntry::setMassFracMode</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> meanParticleMass) {</div>
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<div class="line"><a id="l00130" name="l00130"></a><span class="lineno"> 130</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00131" name="l00131"></a><span class="lineno"> 131</span> <span class="keywordflow">return</span> <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00132" name="l00132"></a><span class="lineno"> 132</span> }</div>
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<div class="line"><a id="l00133" name="l00133"></a><span class="lineno"> 133</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a> = <span class="keyword">true</span>;</div>
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<div class="line"><a id="l00134" name="l00134"></a><span class="lineno"> 134</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">m_massFraction</a> = <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a> / meanParticleMass;</div>
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<div class="line"><a id="l00135" name="l00135"></a><span class="lineno"> 135</span> <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
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<div class="line"><a id="l00136" name="l00136"></a><span class="lineno"> 136</span> }</div>
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</div>
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<div class="line"><a id="l00137" name="l00137"></a><span class="lineno"> 137</span> </div>
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<div class="foldopen" id="foldopen00138" data-start="{" data-end="}">
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<div class="line"><a id="l00138" name="l00138"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a743042d1998875851150d789817f5473"> 138</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a743042d1998875851150d789817f5473">CompositionEntry::setNumberFracMode</a>(<span class="keyword">const</span> <span class="keywordtype">double</span> specificNumberDensity) {</div>
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<div class="line"><a id="l00139" name="l00139"></a><span class="lineno"> 139</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00140" name="l00140"></a><span class="lineno"> 140</span> <span class="keywordflow">return</span> <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00141" name="l00141"></a><span class="lineno"> 141</span> }</div>
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<div class="line"><a id="l00142" name="l00142"></a><span class="lineno"> 142</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a> = <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00143" name="l00143"></a><span class="lineno"> 143</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">m_numberFraction</a> = <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">m_relAbundance</a> / specificNumberDensity;</div>
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<div class="line"><a id="l00144" name="l00144"></a><span class="lineno"> 144</span> <span class="keywordflow">return</span> <span class="keyword">true</span>;</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>
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<div class="line"><a id="l00146" name="l00146"></a><span class="lineno"> 146</span> </div>
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<div class="foldopen" id="foldopen00147" data-start="{" data-end="}">
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<div class="line"><a id="l00147" name="l00147"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#a14f12b8b0178df2e32e2023bd4564ddc"> 147</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a14f12b8b0178df2e32e2023bd4564ddc">CompositionEntry::getMassFracMode</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00148" name="l00148"></a><span class="lineno"> 148</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">m_massFracMode</a>;</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>
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<div class="line"><a id="l00150" name="l00150"></a><span class="lineno"> 150</span> </div>
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<div class="foldopen" id="foldopen00151" data-start="{" data-end="}">
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<div class="line"><a id="l00151" name="l00151"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ae3cc2099efd7db8eec3d9af2294b75fa"> 151</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(<span class="keyword">const</span> std::vector<std::string>& symbols) {</div>
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<div class="line"><a id="l00152" name="l00152"></a><span class="lineno"> 152</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="l00153" name="l00153"></a><span class="lineno"> 153</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">registerSymbol</a>(symbol);</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> }</div>
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</div>
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<div class="line"><a id="l00156" name="l00156"></a><span class="lineno"> 156</span> </div>
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<div class="foldopen" id="foldopen00157" data-start="{" data-end="}">
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<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a2d6fbe5c8142b358641bbe7ffde51053"> 157</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(<span class="keyword">const</span> std::set<std::string>& symbols) {</div>
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<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"> 158</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="l00159" name="l00159"></a><span class="lineno"> 159</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">registerSymbol</a>(symbol);</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="line"><a id="l00161" name="l00161"></a><span class="lineno"> 161</span> }</div>
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</div>
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<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"> 162</span> </div>
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<div class="foldopen" id="foldopen00163" data-start="{" data-end="}">
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<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#af4d4cc5875cba931a91faee13f55594e"> 163</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(<span class="keyword">const</span> std::vector<std::string>& symbols, <span class="keyword">const</span> std::vector<double>& fractions, <span class="keyword">const</span> <span class="keywordtype">bool</span> massFracMode) : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>(massFracMode) {</div>
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<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"> 164</span> <span class="keywordflow">if</span> (symbols.size() != fractions.size()) {</div>
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<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"> 165</span> LOG_CRITICAL(m_logger, <span class="stringliteral">"The number of symbols and fractions must be equal (got {} symbols and {} fractions)."</span>, symbols.size(), fractions.size());</div>
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<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"> 166</span> throw exceptions::InvalidCompositionError(<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(fractions.size()) + <span class="stringliteral">" fractions."</span>);</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="line"><a id="l00168" name="l00168"></a><span class="lineno"> 168</span> </div>
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<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"> 169</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a86982685c34db4a8f079ddafc25c594e">validateComposition</a>(fractions);</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">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &symbol : symbols) {</div>
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<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"> 172</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"> 173</span> }</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">for</span> (<span class="keywordtype">size_t</span> i = 0; i < symbols.size(); ++i) {</div>
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<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"> 176</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00177" name="l00177"></a><span class="lineno"> 177</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(symbols[i], fractions[i]);</div>
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<div class="line"><a id="l00178" name="l00178"></a><span class="lineno"> 178</span> } <span class="keywordflow">else</span> {</div>
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<div class="line"><a id="l00179" name="l00179"></a><span class="lineno"> 179</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">setNumberFraction</a>(symbols[i], fractions[i]);</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> }</div>
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<div class="line"><a id="l00182" name="l00182"></a><span class="lineno"> 182</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72d063a74a9d2197065884a2cea57a14">finalize</a>();</div>
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<div class="line"><a id="l00183" name="l00183"></a><span class="lineno"> 183</span> }</div>
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</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="foldopen" id="foldopen00185" data-start="{" data-end="}">
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<div class="line"><a id="l00185" name="l00185"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a21369a80378d4c90438a34f0e4a275ca"> 185</a></span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition::Composition</a>(<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="l00186" name="l00186"></a><span class="lineno"> 186</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_finalized;</div>
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<div class="line"><a id="l00187" name="l00187"></a><span class="lineno"> 187</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_specificNumberDensity;</div>
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<div class="line"><a id="l00188" name="l00188"></a><span class="lineno"> 188</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_meanParticleMass;</div>
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<div class="line"><a id="l00189" name="l00189"></a><span class="lineno"> 189</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_massFracMode;</div>
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<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"> 190</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_registeredSymbols;</div>
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<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"> 191</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> = <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_compositions;</div>
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<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"> 192</span> }</div>
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</div>
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<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"> 193</span> </div>
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<div class="foldopen" id="foldopen00194" data-start="{" data-end="}">
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<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a4ec1e23cfecef764cb831171fed62fc2"> 194</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>(<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="l00195" name="l00195"></a><span class="lineno"> 195</span> <span class="keywordflow">if</span> (<span class="keyword">this</span> != &other) {</div>
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<div class="line"><a id="l00196" name="l00196"></a><span class="lineno"> 196</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>;</div>
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<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"> 197</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a>;</div>
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<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"> 198</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>;</div>
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<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"> 199</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>;</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#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>;</div>
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<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"> 201</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> = other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>;</div>
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<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"> 202</span> <span class="comment">// note: m_config remains bound to the same singleton, so we skip it</span></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> <span class="keywordflow">return</span> *<span class="keyword">this</span>;</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="line"><a id="l00206" name="l00206"></a><span class="lineno"> 206</span> }</div>
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</div>
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<div class="line"><a id="l00207" name="l00207"></a><span class="lineno"> 207</span> </div>
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<div class="foldopen" id="foldopen00208" data-start="{" data-end="}">
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<div class="line"><a id="l00208" name="l00208"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661"> 208</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">Composition::registerSymbol</a>(<span class="keyword">const</span> std::string& symbol, <span class="keywordtype">bool</span> massFracMode) {</div>
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<div class="line"><a id="l00209" name="l00209"></a><span class="lineno"> 209</span> <span class="keywordflow">if</span> (!<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a8fdac26e6298008aaeaa5b15f7fe244f">isValidSymbol</a>(symbol)) {</div>
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<div class="line"><a id="l00210" name="l00210"></a><span class="lineno"> 210</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Invalid symbol: {}"</span>, symbol);</div>
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<div class="line"><a id="l00211" name="l00211"></a><span class="lineno"> 211</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_symbol_error.html">exceptions::InvalidSymbolError</a>(<span class="stringliteral">"Invalid symbol: "</span> + symbol);</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 class="line"><a id="l00213" name="l00213"></a><span class="lineno"> 213</span> </div>
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<div class="line"><a id="l00214" name="l00214"></a><span class="lineno"> 214</span> <span class="comment">// If no symbols have been registered allow mode to be set</span></div>
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<div class="line"><a id="l00215" name="l00215"></a><span class="lineno"> 215</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.empty()) {</div>
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<div class="line"><a id="l00216" name="l00216"></a><span class="lineno"> 216</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a> = massFracMode;</div>
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<div class="line"><a id="l00217" name="l00217"></a><span class="lineno"> 217</span> } <span class="keywordflow">else</span> {</div>
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<div class="line"><a id="l00218" name="l00218"></a><span class="lineno"> 218</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a> != massFracMode) {</div>
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<div class="line"><a id="l00219" name="l00219"></a><span class="lineno"> 219</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition is in mass fraction mode. Cannot register symbol ({}) in number fraction mode."</span>, symbol);</div>
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<div class="line"><a id="l00220" name="l00220"></a><span class="lineno"> 220</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition is in mass fraction mode. Cannot register symbol ("</span> + symbol + <span class="stringliteral">") in number fraction mode."</span>);</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="line"><a id="l00222" name="l00222"></a><span class="lineno"> 222</span> }</div>
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<div class="line"><a id="l00223" name="l00223"></a><span class="lineno"> 223</span> </div>
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<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"> 224</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"> 225</span> LOG_WARNING(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is already registered."</span>, symbol);</div>
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<div class="line"><a id="l00226" name="l00226"></a><span class="lineno"> 226</span> <span class="keywordflow">return</span>;</div>
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<div class="line"><a id="l00227" name="l00227"></a><span class="lineno"> 227</span> }</div>
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<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"> 228</span> </div>
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<div class="line"><a id="l00229" name="l00229"></a><span class="lineno"> 229</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.insert(symbol);</div>
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<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"> 230</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1composition_1_1_composition_entry.html">CompositionEntry</a> entry(symbol, <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>);</div>
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<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"> 231</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>[symbol] = entry;</div>
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<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"> 232</span> LOG_TRACE_L3(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Registered symbol: {}"</span>, symbol);</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#a9b422156600823276a9606bfa07ad4db"> 235</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">Composition::registerSymbol</a>(<span class="keyword">const</span> std::vector<std::string>& symbols, <span class="keywordtype">bool</span> massFracMode) {</div>
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<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"> 236</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="l00237" name="l00237"></a><span class="lineno"> 237</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">registerSymbol</a>(symbol, massFracMode);</div>
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<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"> 238</span> }</div>
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<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"> 239</span> }</div>
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</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="foldopen" id="foldopen00241" data-start="{" data-end="}">
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<div class="line"><a id="l00241" name="l00241"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a4ce00f73cc133bb1bac2b030b93ab480"> 241</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a4ce00f73cc133bb1bac2b030b93ab480">Composition::registerSpecies</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species, <span class="keywordtype">bool</span> massFracMode) {</div>
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<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"> 242</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">registerSymbol</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="l00243" name="l00243"></a><span class="lineno"> 243</span> }</div>
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</div>
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<div class="line"><a id="l00244" name="l00244"></a><span class="lineno"> 244</span> </div>
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<div class="foldopen" id="foldopen00245" data-start="{" data-end="}">
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<div class="line"><a id="l00245" name="l00245"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a057f2bf2e86bcc3c649c0ddf18cf3826"> 245</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a4ce00f73cc133bb1bac2b030b93ab480">Composition::registerSpecies</a>(<span class="keyword">const</span> std::vector<fourdst::atomic::Species> &species, <span class="keywordtype">bool</span> massFracMode) {</div>
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<div class="line"><a id="l00246" name="l00246"></a><span class="lineno"> 246</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="l00247" name="l00247"></a><span class="lineno"> 247</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a4ce00f73cc133bb1bac2b030b93ab480">registerSpecies</a>(s, massFracMode);</div>
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<div class="line"><a id="l00248" name="l00248"></a><span class="lineno"> 248</span> }</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#a84c7b72c2aee46b94492d404855dd3e0"> 251</a></span> std::set<std::string> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a84c7b72c2aee46b94492d404855dd3e0">Composition::getRegisteredSymbols</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00252" name="l00252"></a><span class="lineno"> 252</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>;</div>
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<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"> 253</span> }</div>
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</div>
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<div class="line"><a id="l00254" name="l00254"></a><span class="lineno"> 254</span> </div>
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<div class="foldopen" id="foldopen00255" data-start="{" data-end="}">
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<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a3dee7b5e1f54920de9eab99f95a516ec"> 255</a></span> std::set<fourdst::atomic::Species> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3dee7b5e1f54920de9eab99f95a516ec">Composition::getRegisteredSpecies</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00256" name="l00256"></a><span class="lineno"> 256</span> std::set<fourdst::atomic::Species> result;</div>
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<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"> 257</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& entry : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00258" name="l00258"></a><span class="lineno"> 258</span> result.insert(entry.isotope());</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="line"><a id="l00260" name="l00260"></a><span class="lineno"> 260</span> <span class="keywordflow">return</span> result;</div>
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<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"> 261</span> }</div>
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</div>
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<div class="line"><a id="l00262" name="l00262"></a><span class="lineno"> 262</span> </div>
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<div class="foldopen" id="foldopen00263" data-start="{" data-end="}">
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<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a86982685c34db4a8f079ddafc25c594e"> 263</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a86982685c34db4a8f079ddafc25c594e">Composition::validateComposition</a>(<span class="keyword">const</span> std::vector<double>& fractions)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00264" name="l00264"></a><span class="lineno"> 264</span> <span class="keywordflow">if</span> (!<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#addf03ba8b988970d341884d487aa94d5">isValidComposition</a>(fractions)) {</div>
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<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"> 265</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Invalid composition."</span>);</div>
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<div class="line"><a id="l00266" name="l00266"></a><span class="lineno"> 266</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">"Invalid composition."</span>);</div>
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<div class="line"><a id="l00267" name="l00267"></a><span class="lineno"> 267</span> }</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#addf03ba8b988970d341884d487aa94d5"> 270</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#addf03ba8b988970d341884d487aa94d5">Composition::isValidComposition</a>(<span class="keyword">const</span> std::vector<double>& fractions)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00271" name="l00271"></a><span class="lineno"> 271</span> <span class="keywordtype">double</span> sum = 0.0;</div>
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<div class="line"><a id="l00272" name="l00272"></a><span class="lineno"> 272</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& fraction : fractions) {</div>
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<div class="line"><a id="l00273" name="l00273"></a><span class="lineno"> 273</span> sum += fraction;</div>
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<div class="line"><a id="l00274" name="l00274"></a><span class="lineno"> 274</span> }</div>
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<div class="line"><a id="l00275" name="l00275"></a><span class="lineno"> 275</span> <span class="keywordflow">if</span> (sum < 0.999999 || sum > 1.000001) {</div>
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<div class="line"><a id="l00276" name="l00276"></a><span class="lineno"> 276</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"The sum of fractions must be equal to 1 (expected 1, got {})."</span>, sum);</div>
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<div class="line"><a id="l00277" name="l00277"></a><span class="lineno"> 277</span> <span class="keywordflow">return</span> <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00278" name="l00278"></a><span class="lineno"> 278</span> }</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> <span class="keyword">true</span>;</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#a8fdac26e6298008aaeaa5b15f7fe244f"> 283</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a8fdac26e6298008aaeaa5b15f7fe244f">Composition::isValidSymbol</a>(<span class="keyword">const</span> std::string& symbol) {</div>
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<div class="line"><a id="l00284" name="l00284"></a><span class="lineno"> 284</span> <span class="keywordflow">return</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="l00285" name="l00285"></a><span class="lineno"> 285</span> }</div>
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</div>
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<div class="line"><a id="l00286" name="l00286"></a><span class="lineno"> 286</span> </div>
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<div class="foldopen" id="foldopen00287" data-start="{" data-end="}">
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<div class="line"><a id="l00287" name="l00287"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af"> 287</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">Composition::setMassFraction</a>(<span class="keyword">const</span> std::string& symbol, <span class="keyword">const</span> <span class="keywordtype">double</span>& mass_fraction) {</div>
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<div class="line"><a id="l00288" name="l00288"></a><span class="lineno"> 288</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"> 289</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not registered."</span>, symbol);</div>
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<div class="line"><a id="l00290" name="l00290"></a><span class="lineno"> 290</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">"Symbol ("</span> + symbol + <span class="stringliteral">") is not registered."</span>);</div>
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<div class="line"><a id="l00291" name="l00291"></a><span class="lineno"> 291</span> }</div>
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<div class="line"><a id="l00292" name="l00292"></a><span class="lineno"> 292</span> </div>
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<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"> 293</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"> 294</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition is in number fraction mode."</span>);</div>
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<div class="line"><a id="l00295" name="l00295"></a><span class="lineno"> 295</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition is in number fraction mode."</span>);</div>
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<div class="line"><a id="l00296" name="l00296"></a><span class="lineno"> 296</span> }</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">if</span> (mass_fraction < 0.0 || mass_fraction > 1.0) {</div>
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<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"> 299</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Mass fraction must be between 0 and 1 for symbol {}. Currently it is {}."</span>, symbol, mass_fraction);</div>
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<div class="line"><a id="l00300" name="l00300"></a><span class="lineno"> 300</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">"Mass fraction must be between 0 and 1 for symbol "</span> + symbol + <span class="stringliteral">". Currently it is "</span> + std::to_string(mass_fraction) + <span class="stringliteral">"."</span>);</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="line"><a id="l00302" name="l00302"></a><span class="lineno"> 302</span> </div>
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<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"> 303</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00304" name="l00304"></a><span class="lineno"> 304</span> <span class="keyword">const</span> <span class="keywordtype">double</span> old_mass_fraction = <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).mass_fraction();</div>
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<div class="line"><a id="l00305" name="l00305"></a><span class="lineno"> 305</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).setMassFraction(mass_fraction);</div>
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<div class="line"><a id="l00306" name="l00306"></a><span class="lineno"> 306</span> </div>
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<div class="line"><a id="l00307" name="l00307"></a><span class="lineno"> 307</span> <span class="keywordflow">return</span> old_mass_fraction;</div>
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<div class="line"><a id="l00308" name="l00308"></a><span class="lineno"> 308</span> }</div>
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</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 class="foldopen" id="foldopen00310" data-start="{" data-end="}">
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<div class="line"><a id="l00310" name="l00310"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a66ce1012c12b0a83629eb09d451b68e3"> 310</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">Composition::setMassFraction</a>(<span class="keyword">const</span> std::vector<std::string>& symbols, <span class="keyword">const</span> std::vector<double>& mass_fractions) {</div>
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<div class="line"><a id="l00311" name="l00311"></a><span class="lineno"> 311</span> <span class="keywordflow">if</span> (symbols.size() != mass_fractions.size()) {</div>
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<div class="line"><a id="l00312" name="l00312"></a><span class="lineno"> 312</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"The number of symbols and mass fractions must be equal (currently {} symbols and {} mass fractions)."</span>, symbols.size(), mass_fractions.size());</div>
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<div class="line"><a id="l00313" name="l00313"></a><span class="lineno"> 313</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 mass fractions must be equal (currently "</span> + std::to_string(symbols.size()) + <span class="stringliteral">" symbols and "</span> + std::to_string(mass_fractions.size()) + <span class="stringliteral">" mass fractions)."</span>);</div>
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<div class="line"><a id="l00314" name="l00314"></a><span class="lineno"> 314</span> }</div>
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<div class="line"><a id="l00315" name="l00315"></a><span class="lineno"> 315</span> </div>
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<div class="line"><a id="l00316" name="l00316"></a><span class="lineno"> 316</span> std::vector<double> old_mass_fractions;</div>
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<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"> 317</span> old_mass_fractions.reserve(symbols.size());</div>
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<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"> 318</span> <span class="keywordflow">for</span> (<span class="keywordtype">size_t</span> i = 0; i < symbols.size(); ++i) {</div>
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<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"> 319</span> old_mass_fractions.push_back(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(symbols[i], mass_fractions[i]));</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="line"><a id="l00321" name="l00321"></a><span class="lineno"> 321</span> <span class="keywordflow">return</span> old_mass_fractions;</div>
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<div class="line"><a id="l00322" name="l00322"></a><span class="lineno"> 322</span> }</div>
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</div>
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<div class="line"><a id="l00323" name="l00323"></a><span class="lineno"> 323</span> </div>
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<div class="foldopen" id="foldopen00324" data-start="{" data-end="}">
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<div class="line"><a id="l00324" name="l00324"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#aa6c94269a5d16349c98860f3015b734a"> 324</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">Composition::setMassFraction</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species, <span class="keyword">const</span> <span class="keywordtype">double</span> &mass_fraction) {</div>
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<div class="line"><a id="l00325" name="l00325"></a><span class="lineno"> 325</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(std::string(species.<a class="code hl_function" href="structfourdst_1_1atomic_1_1_species.html#a1fcc01fc978b34ba2531117f10be6741">name</a>()), mass_fraction);</div>
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<div class="line"><a id="l00326" name="l00326"></a><span class="lineno"> 326</span> }</div>
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</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 class="foldopen" id="foldopen00328" data-start="{" data-end="}">
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<div class="line"><a id="l00328" name="l00328"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#abbae020d46c74708a7974c1ca755bb62"> 328</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">Composition::setMassFraction</a>(<span class="keyword">const</span> std::vector<fourdst::atomic::Species> &species,</div>
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<div class="line"><a id="l00329" name="l00329"></a><span class="lineno"> 329</span> <span class="keyword">const</span> std::vector<double> &mass_fractions) {</div>
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<div class="line"><a id="l00330" name="l00330"></a><span class="lineno"> 330</span> std::vector<double> old_mass_fractions;</div>
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<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"> 331</span> old_mass_fractions.reserve(species.size());</div>
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<div class="line"><a id="l00332" name="l00332"></a><span class="lineno"> 332</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& spec : species) {</div>
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<div class="line"><a id="l00333" name="l00333"></a><span class="lineno"> 333</span> old_mass_fractions.push_back(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(spec, mass_fractions[&spec - &species[0]]));</div>
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<div class="line"><a id="l00334" name="l00334"></a><span class="lineno"> 334</span> }</div>
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<div class="line"><a id="l00335" name="l00335"></a><span class="lineno"> 335</span> <span class="keywordflow">return</span> old_mass_fractions;</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>
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<div class="line"><a id="l00337" name="l00337"></a><span class="lineno"> 337</span> </div>
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<div class="foldopen" id="foldopen00338" data-start="{" data-end="}">
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<div class="line"><a id="l00338" name="l00338"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080"> 338</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">Composition::setNumberFraction</a>(<span class="keyword">const</span> std::string& symbol, <span class="keyword">const</span> <span class="keywordtype">double</span>& number_fraction) {</div>
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<div class="line"><a id="l00339" name="l00339"></a><span class="lineno"> 339</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00340" name="l00340"></a><span class="lineno"> 340</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not registered."</span>, symbol);</div>
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<div class="line"><a id="l00341" name="l00341"></a><span class="lineno"> 341</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">"Symbol ("</span> + symbol + <span class="stringliteral">") is not registered."</span>);</div>
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<div class="line"><a id="l00342" name="l00342"></a><span class="lineno"> 342</span> }</div>
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<div class="line"><a id="l00343" name="l00343"></a><span class="lineno"> 343</span> </div>
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<div class="line"><a id="l00344" name="l00344"></a><span class="lineno"> 344</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00345" name="l00345"></a><span class="lineno"> 345</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition is in mass fraction mode, should be in number fraction mode to call setNumberFraction. Hint: The mode can be switched by first finalizing and then calling setCompositionMode(false)."</span>);</div>
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<div class="line"><a id="l00346" name="l00346"></a><span class="lineno"> 346</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">exceptions::CompositionModeError</a>(<span class="stringliteral">"Composition is in mass fraction mode, should be in number fraction mode to call setNumberFraction. Hint: The mode can be switched by first finalizing and then calling setCompositionMode(false)."</span>);</div>
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<div class="line"><a id="l00347" name="l00347"></a><span class="lineno"> 347</span> }</div>
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<div class="line"><a id="l00348" name="l00348"></a><span class="lineno"> 348</span> </div>
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<div class="line"><a id="l00349" name="l00349"></a><span class="lineno"> 349</span> <span class="keywordflow">if</span> (number_fraction < 0.0 || number_fraction > 1.0) {</div>
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<div class="line"><a id="l00350" name="l00350"></a><span class="lineno"> 350</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Number fraction must be between 0 and 1 for symbol {}. Currently it is {}."</span>, symbol, number_fraction);</div>
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<div class="line"><a id="l00351" name="l00351"></a><span class="lineno"> 351</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">"Number fraction must be between 0 and 1 for symbol "</span> + symbol + <span class="stringliteral">". Currently it is "</span> + std::to_string(number_fraction) + <span class="stringliteral">"."</span>);</div>
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<div class="line"><a id="l00352" name="l00352"></a><span class="lineno"> 352</span> }</div>
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<div class="line"><a id="l00353" name="l00353"></a><span class="lineno"> 353</span> </div>
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<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"> 354</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00355" name="l00355"></a><span class="lineno"> 355</span> <span class="keyword">const</span> <span class="keywordtype">double</span> old_number_fraction = <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).number_fraction();</div>
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<div class="line"><a id="l00356" name="l00356"></a><span class="lineno"> 356</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).setNumberFraction(number_fraction);</div>
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<div class="line"><a id="l00357" name="l00357"></a><span class="lineno"> 357</span> </div>
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<div class="line"><a id="l00358" name="l00358"></a><span class="lineno"> 358</span> <span class="keywordflow">return</span> old_number_fraction;</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>
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<div class="line"><a id="l00360" name="l00360"></a><span class="lineno"> 360</span> </div>
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<div class="foldopen" id="foldopen00361" data-start="{" data-end="}">
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<div class="line"><a id="l00361" name="l00361"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a48014a0a725ebd91ad1193c063b5b26f"> 361</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">Composition::setNumberFraction</a>(<span class="keyword">const</span> std::vector<std::string>& symbols, <span class="keyword">const</span> std::vector<double>& number_fractions) {</div>
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<div class="line"><a id="l00362" name="l00362"></a><span class="lineno"> 362</span> <span class="keywordflow">if</span> (symbols.size() != number_fractions.size()) {</div>
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<div class="line"><a id="l00363" name="l00363"></a><span class="lineno"> 363</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"The number of symbols and number fractions must be equal. (Currently {} symbols and {} number fractions)."</span>, symbols.size(), number_fractions.size());</div>
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<div class="line"><a id="l00364" name="l00364"></a><span class="lineno"> 364</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 number fractions must be equal. (Currently "</span> + std::to_string(symbols.size()) + <span class="stringliteral">" symbols and "</span> + std::to_string(number_fractions.size()) + <span class="stringliteral">" number fractions)."</span>);</div>
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<div class="line"><a id="l00365" name="l00365"></a><span class="lineno"> 365</span> }</div>
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<div class="line"><a id="l00366" name="l00366"></a><span class="lineno"> 366</span> </div>
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<div class="line"><a id="l00367" name="l00367"></a><span class="lineno"> 367</span> std::vector<double> old_number_fractions;</div>
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<div class="line"><a id="l00368" name="l00368"></a><span class="lineno"> 368</span> old_number_fractions.reserve(symbols.size());</div>
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<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"> 369</span> <span class="keywordflow">for</span> (<span class="keywordtype">size_t</span> i = 0; i < symbols.size(); ++i) {</div>
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<div class="line"><a id="l00370" name="l00370"></a><span class="lineno"> 370</span> old_number_fractions.push_back(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">setNumberFraction</a>(symbols[i], number_fractions[i]));</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 class="line"><a id="l00372" name="l00372"></a><span class="lineno"> 372</span> <span class="keywordflow">return</span> old_number_fractions;</div>
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<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"> 373</span> }</div>
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</div>
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<div class="line"><a id="l00374" name="l00374"></a><span class="lineno"> 374</span> </div>
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<div class="foldopen" id="foldopen00375" data-start="{" data-end="}">
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<div class="line"><a id="l00375" name="l00375"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#aaa822bb48a948d101fef759ffbefe31b"> 375</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">Composition::setNumberFraction</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species, <span class="keyword">const</span> <span class="keywordtype">double</span> &number_fraction) {</div>
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<div class="line"><a id="l00376" name="l00376"></a><span class="lineno"> 376</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">setNumberFraction</a>(std::string(species.<a class="code hl_function" href="structfourdst_1_1atomic_1_1_species.html#a1fcc01fc978b34ba2531117f10be6741">name</a>()), number_fraction);</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>
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<div class="line"><a id="l00378" name="l00378"></a><span class="lineno"> 378</span> </div>
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<div class="foldopen" id="foldopen00379" data-start="{" data-end="}">
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<div class="line"><a id="l00379" name="l00379"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#adc068778a1ef33cad67f5ca028b49bb8"> 379</a></span> std::vector<double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">Composition::setNumberFraction</a>(<span class="keyword">const</span> std::vector<fourdst::atomic::Species> &species,</div>
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<div class="line"><a id="l00380" name="l00380"></a><span class="lineno"> 380</span> <span class="keyword">const</span> std::vector<double> &number_fractions) {</div>
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<div class="line"><a id="l00381" name="l00381"></a><span class="lineno"> 381</span> std::vector<double> old_number_fractions;</div>
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<div class="line"><a id="l00382" name="l00382"></a><span class="lineno"> 382</span> old_number_fractions.reserve(species.size());</div>
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<div class="line"><a id="l00383" name="l00383"></a><span class="lineno"> 383</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& spec : species) {</div>
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<div class="line"><a id="l00384" name="l00384"></a><span class="lineno"> 384</span> old_number_fractions.push_back(<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">setNumberFraction</a>(spec, number_fractions[&spec - &species[0]]));</div>
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<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"> 385</span> }</div>
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<div class="line"><a id="l00386" name="l00386"></a><span class="lineno"> 386</span> <span class="keywordflow">return</span> old_number_fractions;</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>
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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="foldopen" id="foldopen00389" data-start="{" data-end="}">
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<div class="line"><a id="l00389" name="l00389"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a72d063a74a9d2197065884a2cea57a14"> 389</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72d063a74a9d2197065884a2cea57a14">Composition::finalize</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> norm) {</div>
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<div class="line"><a id="l00390" name="l00390"></a><span class="lineno"> 390</span> <span class="keywordtype">bool</span> finalized = <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00391" name="l00391"></a><span class="lineno"> 391</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00392" name="l00392"></a><span class="lineno"> 392</span> finalized = <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a869dbae3db9d09c57b2df56a813a55fb">finalizeMassFracMode</a>(norm);</div>
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<div class="line"><a id="l00393" name="l00393"></a><span class="lineno"> 393</span> } <span class="keywordflow">else</span> {</div>
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<div class="line"><a id="l00394" name="l00394"></a><span class="lineno"> 394</span> finalized = <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a461ab4e9cb5975cf865db5f16f03ddfe">finalizeNumberFracMode</a>(norm);</div>
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<div class="line"><a id="l00395" name="l00395"></a><span class="lineno"> 395</span> }</div>
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<div class="line"><a id="l00396" name="l00396"></a><span class="lineno"> 396</span> <span class="keywordflow">if</span> (finalized) {</div>
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<div class="line"><a id="l00397" name="l00397"></a><span class="lineno"> 397</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = <span class="keyword">true</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> <span class="keywordflow">return</span> finalized;</div>
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<div class="line"><a id="l00400" name="l00400"></a><span class="lineno"> 400</span> }</div>
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</div>
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<div class="line"><a id="l00401" name="l00401"></a><span class="lineno"> 401</span> </div>
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<div class="foldopen" id="foldopen00402" data-start="{" data-end="}">
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<div class="line"><a id="l00402" name="l00402"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a869dbae3db9d09c57b2df56a813a55fb"> 402</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a869dbae3db9d09c57b2df56a813a55fb">Composition::finalizeMassFracMode</a>(<span class="keywordtype">bool</span> norm) {</div>
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<div class="line"><a id="l00403" name="l00403"></a><span class="lineno"> 403</span> std::vector<double> mass_fractions;</div>
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<div class="line"><a id="l00404" name="l00404"></a><span class="lineno"> 404</span> mass_fractions.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.size());</div>
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<div class="line"><a id="l00405" name="l00405"></a><span class="lineno"> 405</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00406" name="l00406"></a><span class="lineno"> 406</span> mass_fractions.push_back(entry.mass_fraction());</div>
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<div class="line"><a id="l00407" name="l00407"></a><span class="lineno"> 407</span> }</div>
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<div class="line"><a id="l00408" name="l00408"></a><span class="lineno"> 408</span> <span class="keywordflow">if</span> (norm) {</div>
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<div class="line"><a id="l00409" name="l00409"></a><span class="lineno"> 409</span> <span class="keywordtype">double</span> sum = 0.0;</div>
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<div class="line"><a id="l00410" name="l00410"></a><span class="lineno"> 410</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& mass_fraction : mass_fractions) {</div>
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<div class="line"><a id="l00411" name="l00411"></a><span class="lineno"> 411</span> sum += mass_fraction;</div>
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<div class="line"><a id="l00412" name="l00412"></a><span class="lineno"> 412</span> }</div>
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<div class="line"><a id="l00413" name="l00413"></a><span class="lineno"> 413</span> <span class="keywordflow">for</span> (<span class="keywordtype">double</span> & mass_fraction : mass_fractions) {</div>
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<div class="line"><a id="l00414" name="l00414"></a><span class="lineno"> 414</span> mass_fraction /= sum;</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="line"><a id="l00416" name="l00416"></a><span class="lineno"> 416</span> <span class="keywordflow">for</span> (<span class="keyword">auto</span>& [symbol, entry] : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>) {</div>
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<div class="line"><a id="l00417" name="l00417"></a><span class="lineno"> 417</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(symbol, entry.mass_fraction() / sum);</div>
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<div class="line"><a id="l00418" name="l00418"></a><span class="lineno"> 418</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> <span class="keywordflow">try</span> {</div>
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<div class="line"><a id="l00421" name="l00421"></a><span class="lineno"> 421</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a86982685c34db4a8f079ddafc25c594e">validateComposition</a>(mass_fractions);</div>
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<div class="line"><a id="l00422" name="l00422"></a><span class="lineno"> 422</span> } <span class="keywordflow">catch</span> ([[maybe_unused]] <span class="keyword">const</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_composition_error.html">exceptions::InvalidCompositionError</a>& e) {</div>
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<div class="line"><a id="l00423" name="l00423"></a><span class="lineno"> 423</span> <span class="keywordtype">double</span> massSum = 0.0;</div>
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<div class="line"><a id="l00424" name="l00424"></a><span class="lineno"> 424</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00425" name="l00425"></a><span class="lineno"> 425</span> massSum += entry.mass_fraction();</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> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition is invalid (Total mass {})."</span>, massSum);</div>
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<div class="line"><a id="l00428" name="l00428"></a><span class="lineno"> 428</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00429" name="l00429"></a><span class="lineno"> 429</span> <span class="keywordflow">return</span> <span class="keyword">false</span>;</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> <span class="comment">// After validation, calculate the specific number density (total moles per unit mass).</span></div>
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<div class="line"><a id="l00432" name="l00432"></a><span class="lineno"> 432</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</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#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a> += entry.rel_abundance();</div>
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<div class="line"><a id="l00434" name="l00434"></a><span class="lineno"> 434</span> }</div>
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<div class="line"><a id="l00435" name="l00435"></a><span class="lineno"> 435</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a> = 1.0/<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a>;</div>
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<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"> 436</span> <span class="keywordflow">return</span> <span class="keyword">true</span>;</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>
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<div class="line"><a id="l00438" name="l00438"></a><span class="lineno"> 438</span> </div>
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<div class="foldopen" id="foldopen00439" data-start="{" data-end="}">
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<div class="line"><a id="l00439" name="l00439"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a461ab4e9cb5975cf865db5f16f03ddfe"> 439</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a461ab4e9cb5975cf865db5f16f03ddfe">Composition::finalizeNumberFracMode</a>(<span class="keywordtype">bool</span> norm) {</div>
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<div class="line"><a id="l00440" name="l00440"></a><span class="lineno"> 440</span> std::vector<double> number_fractions;</div>
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<div class="line"><a id="l00441" name="l00441"></a><span class="lineno"> 441</span> number_fractions.reserve(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.size());</div>
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<div class="line"><a id="l00442" name="l00442"></a><span class="lineno"> 442</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00443" name="l00443"></a><span class="lineno"> 443</span> number_fractions.push_back(entry.number_fraction());</div>
|
|
<div class="line"><a id="l00444" name="l00444"></a><span class="lineno"> 444</span> }</div>
|
|
<div class="line"><a id="l00445" name="l00445"></a><span class="lineno"> 445</span> <span class="keywordflow">if</span> (norm) {</div>
|
|
<div class="line"><a id="l00446" name="l00446"></a><span class="lineno"> 446</span> <span class="keywordtype">double</span> sum = 0.0;</div>
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<div class="line"><a id="l00447" name="l00447"></a><span class="lineno"> 447</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& number_fraction : number_fractions) {</div>
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|
<div class="line"><a id="l00448" name="l00448"></a><span class="lineno"> 448</span> sum += number_fraction;</div>
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|
<div class="line"><a id="l00449" name="l00449"></a><span class="lineno"> 449</span> }</div>
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<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"> 450</span> <span class="keywordflow">for</span> (<span class="keyword">auto</span>& [symbol, entry] : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>) {</div>
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<div class="line"><a id="l00451" name="l00451"></a><span class="lineno"> 451</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">setNumberFraction</a>(symbol, entry.number_fraction() / sum);</div>
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<div class="line"><a id="l00452" name="l00452"></a><span class="lineno"> 452</span> }</div>
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<div class="line"><a id="l00453" name="l00453"></a><span class="lineno"> 453</span> }</div>
|
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<div class="line"><a id="l00454" name="l00454"></a><span class="lineno"> 454</span> <span class="keywordflow">try</span> {</div>
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<div class="line"><a id="l00455" name="l00455"></a><span class="lineno"> 455</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a86982685c34db4a8f079ddafc25c594e">validateComposition</a>(number_fractions);</div>
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|
<div class="line"><a id="l00456" name="l00456"></a><span class="lineno"> 456</span> } <span class="keywordflow">catch</span> ([[maybe_unused]] <span class="keyword">const</span> std::runtime_error& e) {</div>
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<div class="line"><a id="l00457" name="l00457"></a><span class="lineno"> 457</span> <span class="keywordtype">double</span> numberSum = 0.0;</div>
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|
<div class="line"><a id="l00458" name="l00458"></a><span class="lineno"> 458</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
|
|
<div class="line"><a id="l00459" name="l00459"></a><span class="lineno"> 459</span> numberSum += entry.number_fraction();</div>
|
|
<div class="line"><a id="l00460" name="l00460"></a><span class="lineno"> 460</span> }</div>
|
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<div class="line"><a id="l00461" name="l00461"></a><span class="lineno"> 461</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition is invalid (Total number {})."</span>, numberSum);</div>
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<div class="line"><a id="l00462" name="l00462"></a><span class="lineno"> 462</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> = <span class="keyword">false</span>;</div>
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|
<div class="line"><a id="l00463" name="l00463"></a><span class="lineno"> 463</span> <span class="keywordflow">return</span> <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00464" name="l00464"></a><span class="lineno"> 464</span> }</div>
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<div class="line"><a id="l00465" name="l00465"></a><span class="lineno"> 465</span> <span class="comment">// After validation, calculate the mean particle mass.</span></div>
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|
<div class="line"><a id="l00466" name="l00466"></a><span class="lineno"> 466</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00467" name="l00467"></a><span class="lineno"> 467</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a> += entry.rel_abundance();</div>
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<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"> 468</span> }</div>
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<div class="line"><a id="l00469" name="l00469"></a><span class="lineno"> 469</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a> = 1.0/<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>;</div>
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<div class="line"><a id="l00470" name="l00470"></a><span class="lineno"> 470</span> <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
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<div class="line"><a id="l00471" name="l00471"></a><span class="lineno"> 471</span> }</div>
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</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="foldopen" id="foldopen00473" data-start="{" data-end="}">
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<div class="line"><a id="l00473" name="l00473"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a3aead72892606725a4149a5f65bd31ec"> 473</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#a3aead72892606725a4149a5f65bd31ec">Composition::mix</a>(<span class="keyword">const</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a>& other, <span class="keyword">const</span> <span class="keywordtype">double</span> fraction)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00474" name="l00474"></a><span class="lineno"> 474</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a> || !other.<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00475" name="l00475"></a><span class="lineno"> 475</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Compositions have not both been finalized. Hint: Consider running .finalize() on both compositions before mixing."</span>);</div>
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<div class="line"><a id="l00476" name="l00476"></a><span class="lineno"> 476</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Compositions have not been finalized (Hint: Consider running .finalize() on both compositions before mixing)."</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> </div>
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<div class="line"><a id="l00479" name="l00479"></a><span class="lineno"> 479</span> <span class="keywordflow">if</span> (fraction < 0.0 || fraction > 1.0) {</div>
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<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"> 480</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Mixing fraction must be between 0 and 1. Currently it is {}."</span>, fraction);</div>
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<div class="line"><a id="l00481" name="l00481"></a><span class="lineno"> 481</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">"Mixing fraction must be between 0 and 1. Currently it is "</span> + std::to_string(fraction) + <span class="stringliteral">"."</span>);</div>
|
|
<div class="line"><a id="l00482" name="l00482"></a><span class="lineno"> 482</span> }</div>
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<div class="line"><a id="l00483" name="l00483"></a><span class="lineno"> 483</span> </div>
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<div class="line"><a id="l00484" name="l00484"></a><span class="lineno"> 484</span> std::set<std::string> mixedSymbols = other.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a84c7b72c2aee46b94492d404855dd3e0">getRegisteredSymbols</a>();</div>
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<div class="line"><a id="l00485" name="l00485"></a><span class="lineno"> 485</span> <span class="comment">// Get the union of the two sets of symbols to ensure all species are included in the new composition.</span></div>
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<div class="line"><a id="l00486" name="l00486"></a><span class="lineno"> 486</span> mixedSymbols.insert(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.begin(), <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">m_registeredSymbols</a>.end());</div>
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<div class="line"><a id="l00487" name="l00487"></a><span class="lineno"> 487</span> </div>
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<div class="line"><a id="l00488" name="l00488"></a><span class="lineno"> 488</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a> mixedComposition(mixedSymbols);</div>
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<div class="line"><a id="l00489" name="l00489"></a><span class="lineno"> 489</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : mixedSymbols) {</div>
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<div class="line"><a id="l00490" name="l00490"></a><span class="lineno"> 490</span> <span class="keywordtype">double</span> otherMassFrac = 0.0;</div>
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<div class="line"><a id="l00491" name="l00491"></a><span class="lineno"> 491</span> </div>
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<div class="line"><a id="l00492" name="l00492"></a><span class="lineno"> 492</span> <span class="keyword">const</span> <span class="keywordtype">double</span> thisMassFrac = <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94">hasSymbol</a>(symbol) ? <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol) : 0.0;</div>
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<div class="line"><a id="l00493" name="l00493"></a><span class="lineno"> 493</span> otherMassFrac = other.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94">hasSymbol</a>(symbol) ? other.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol) : 0.0;</div>
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<div class="line"><a id="l00494" name="l00494"></a><span class="lineno"> 494</span> </div>
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<div class="line"><a id="l00495" name="l00495"></a><span class="lineno"> 495</span> <span class="comment">// The mixing formula is a linear interpolation of mass fractions.</span></div>
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<div class="line"><a id="l00496" name="l00496"></a><span class="lineno"> 496</span> <span class="keywordtype">double</span> massFraction = fraction * thisMassFrac + otherMassFrac * (1-fraction);</div>
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<div class="line"><a id="l00497" name="l00497"></a><span class="lineno"> 497</span> mixedComposition.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(symbol, massFraction);</div>
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<div class="line"><a id="l00498" name="l00498"></a><span class="lineno"> 498</span> }</div>
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<div class="line"><a id="l00499" name="l00499"></a><span class="lineno"> 499</span> mixedComposition.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72d063a74a9d2197065884a2cea57a14">finalize</a>();</div>
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<div class="line"><a id="l00500" name="l00500"></a><span class="lineno"> 500</span> <span class="keywordflow">return</span> mixedComposition;</div>
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<div class="line"><a id="l00501" name="l00501"></a><span class="lineno"> 501</span> }</div>
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</div>
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<div class="line"><a id="l00502" name="l00502"></a><span class="lineno"> 502</span> </div>
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<div class="foldopen" id="foldopen00503" data-start="{" data-end="}">
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<div class="line"><a id="l00503" name="l00503"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a7f6a6edf02b55eeecf147c3f1f7f55e7"> 503</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">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="l00504" name="l00504"></a><span class="lineno"> 504</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00505" name="l00505"></a><span class="lineno"> 505</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00506" name="l00506"></a><span class="lineno"> 506</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</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 class="line"><a id="l00508" name="l00508"></a><span class="lineno"> 508</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00509" name="l00509"></a><span class="lineno"> 509</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not in the composition."</span>, symbol);</div>
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<div class="line"><a id="l00510" name="l00510"></a><span class="lineno"> 510</span> std::string currentSymbols;</div>
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<div class="line"><a id="l00511" name="l00511"></a><span class="lineno"> 511</span> <span class="keywordtype">size_t</span> count = 0;</div>
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<div class="line"><a id="l00512" name="l00512"></a><span class="lineno"> 512</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& sym : <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::keys) {</div>
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<div class="line"><a id="l00513" name="l00513"></a><span class="lineno"> 513</span> currentSymbols += sym;</div>
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<div class="line"><a id="l00514" name="l00514"></a><span class="lineno"> 514</span> <span class="keywordflow">if</span> (count < <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.size() - 2) {</div>
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<div class="line"><a id="l00515" name="l00515"></a><span class="lineno"> 515</span> currentSymbols += <span class="stringliteral">", "</span>;</div>
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<div class="line"><a id="l00516" name="l00516"></a><span class="lineno"> 516</span> } <span class="keywordflow">else</span> <span class="keywordflow">if</span> (count == <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.size() - 2) {</div>
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<div class="line"><a id="l00517" name="l00517"></a><span class="lineno"> 517</span> currentSymbols += <span class="stringliteral">", and "</span>;</div>
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<div class="line"><a id="l00518" name="l00518"></a><span class="lineno"> 518</span> }</div>
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<div class="line"><a id="l00519" name="l00519"></a><span class="lineno"> 519</span> count++;</div>
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<div class="line"><a id="l00520" name="l00520"></a><span class="lineno"> 520</span> }</div>
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<div class="line"><a id="l00521" name="l00521"></a><span class="lineno"> 521</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">"Symbol("</span> + symbol + <span class="stringliteral">") is not in the current composition. Current composition has symbols: "</span> + currentSymbols + <span class="stringliteral">"."</span>);</div>
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<div class="line"><a id="l00522" name="l00522"></a><span class="lineno"> 522</span> }</div>
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<div class="line"><a id="l00523" name="l00523"></a><span class="lineno"> 523</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00524" name="l00524"></a><span class="lineno"> 524</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).mass_fraction();</div>
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<div class="line"><a id="l00525" name="l00525"></a><span class="lineno"> 525</span> } <span class="keywordflow">else</span> {</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#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).mass_fraction(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>);</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 class="line"><a id="l00528" name="l00528"></a><span class="lineno"> 528</span> }</div>
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</div>
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<div class="line"><a id="l00529" name="l00529"></a><span class="lineno"> 529</span> </div>
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<div class="foldopen" id="foldopen00530" data-start="{" data-end="}">
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<div class="line"><a id="l00530" name="l00530"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#aa3ba0c742872384cff3ed03789c0a17d"> 530</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">Composition::getMassFraction</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00531" name="l00531"></a><span class="lineno"> 531</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</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="l00532" name="l00532"></a><span class="lineno"> 532</span> }</div>
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</div>
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<div class="line"><a id="l00533" name="l00533"></a><span class="lineno"> 533</span> </div>
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<div class="foldopen" id="foldopen00534" data-start="{" data-end="}">
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<div class="line"><a id="l00534" name="l00534"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7"> 534</a></span> std::unordered_map<std::string, double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">Composition::getMassFraction</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00535" name="l00535"></a><span class="lineno"> 535</span> std::unordered_map<std::string, double> mass_fractions;</div>
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<div class="line"><a id="l00536" name="l00536"></a><span class="lineno"> 536</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &symbol: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::keys) {</div>
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<div class="line"><a id="l00537" name="l00537"></a><span class="lineno"> 537</span> mass_fractions[symbol] = <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol);</div>
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<div class="line"><a id="l00538" name="l00538"></a><span class="lineno"> 538</span> }</div>
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<div class="line"><a id="l00539" name="l00539"></a><span class="lineno"> 539</span> <span class="keywordflow">return</span> mass_fractions;</div>
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<div class="line"><a id="l00540" name="l00540"></a><span class="lineno"> 540</span> }</div>
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</div>
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<div class="line"><a id="l00541" name="l00541"></a><span class="lineno"> 541</span> </div>
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<div class="line"><a id="l00542" name="l00542"></a><span class="lineno"> 542</span> </div>
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<div class="foldopen" id="foldopen00543" data-start="{" data-end="}">
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<div class="line"><a id="l00543" name="l00543"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a84fea38bc1c005e483910285f6800e15"> 543</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c">Composition::getNumberFraction</a>(<span class="keyword">const</span> std::string& symbol)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00544" name="l00544"></a><span class="lineno"> 544</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00545" name="l00545"></a><span class="lineno"> 545</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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|
<div class="line"><a id="l00546" name="l00546"></a><span class="lineno"> 546</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</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> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol)) {</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_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not in the composition."</span>, symbol);</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_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Symbol "</span> + symbol + <span class="stringliteral">" is not in the composition."</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> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a>) {</div>
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<div class="line"><a id="l00553" name="l00553"></a><span class="lineno"> 553</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).number_fraction();</div>
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|
<div class="line"><a id="l00554" name="l00554"></a><span class="lineno"> 554</span> } <span class="keywordflow">else</span> {</div>
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<div class="line"><a id="l00555" name="l00555"></a><span class="lineno"> 555</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).number_fraction(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a>);</div>
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<div class="line"><a id="l00556" name="l00556"></a><span class="lineno"> 556</span> }</div>
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<div class="line"><a id="l00557" name="l00557"></a><span class="lineno"> 557</span> }</div>
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</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="foldopen" id="foldopen00559" data-start="{" data-end="}">
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<div class="line"><a id="l00559" name="l00559"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#aa0ce4143a267e96ab7967538c76acdc3"> 559</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c">Composition::getNumberFraction</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00560" name="l00560"></a><span class="lineno"> 560</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c">getNumberFraction</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="l00561" name="l00561"></a><span class="lineno"> 561</span> }</div>
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</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 class="foldopen" id="foldopen00563" data-start="{" data-end="}">
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<div class="line"><a id="l00563" name="l00563"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c"> 563</a></span> std::unordered_map<std::string, double> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c">Composition::getNumberFraction</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00564" name="l00564"></a><span class="lineno"> 564</span> std::unordered_map<std::string, double> number_fractions;</div>
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<div class="line"><a id="l00565" name="l00565"></a><span class="lineno"> 565</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &symbol: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::keys) {</div>
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|
<div class="line"><a id="l00566" name="l00566"></a><span class="lineno"> 566</span> number_fractions[symbol] = <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c">getNumberFraction</a>(symbol);</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">return</span> number_fractions;</div>
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<div class="line"><a id="l00569" name="l00569"></a><span class="lineno"> 569</span> }</div>
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</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="foldopen" id="foldopen00571" data-start="{" data-end="}">
|
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<div class="line"><a id="l00571" name="l00571"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a67a2ed844f3aee3d9cc1a3cb996eb56f"> 571</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a67a2ed844f3aee3d9cc1a3cb996eb56f">Composition::getMolarAbundance</a>(<span class="keyword">const</span> std::string &symbol)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00572" name="l00572"></a><span class="lineno"> 572</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00573" name="l00573"></a><span class="lineno"> 573</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00574" name="l00574"></a><span class="lineno"> 574</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00575" name="l00575"></a><span class="lineno"> 575</span> }</div>
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<div class="line"><a id="l00576" name="l00576"></a><span class="lineno"> 576</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00577" name="l00577"></a><span class="lineno"> 577</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not in the composition."</span>, symbol);</div>
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<div class="line"><a id="l00578" name="l00578"></a><span class="lineno"> 578</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">"Symbol "</span> + symbol + <span class="stringliteral">" is not in the composition."</span>);</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> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol) / <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).isotope().mass();</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="line"><a id="l00582" name="l00582"></a><span class="lineno"> 582</span> }</div>
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</div>
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<div class="line"><a id="l00583" name="l00583"></a><span class="lineno"> 583</span> </div>
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<div class="foldopen" id="foldopen00584" data-start="{" data-end="}">
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<div class="line"><a id="l00584" name="l00584"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a84d6552e2b762fabb7bddf68b05c4022"> 584</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a67a2ed844f3aee3d9cc1a3cb996eb56f">Composition::getMolarAbundance</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00585" name="l00585"></a><span class="lineno"> 585</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a67a2ed844f3aee3d9cc1a3cb996eb56f">getMolarAbundance</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="l00586" name="l00586"></a><span class="lineno"> 586</span> }</div>
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</div>
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<div class="line"><a id="l00587" name="l00587"></a><span class="lineno"> 587</span> </div>
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<div class="foldopen" id="foldopen00588" data-start="{" data-end="}">
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|
<div class="line"><a id="l00588" name="l00588"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a092d3536b04167ea2e6e3a3b1446c377"> 588</a></span> std::pair<CompositionEntry, GlobalComposition> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1138c86f7ccd39594601c2ec63ad89e9">Composition::getComposition</a>(<span class="keyword">const</span> std::string& symbol)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00589" name="l00589"></a><span class="lineno"> 589</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00590" name="l00590"></a><span class="lineno"> 590</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00591" name="l00591"></a><span class="lineno"> 591</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</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="line"><a id="l00593" name="l00593"></a><span class="lineno"> 593</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00594" name="l00594"></a><span class="lineno"> 594</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not in the composition."</span>, symbol);</div>
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|
<div class="line"><a id="l00595" name="l00595"></a><span class="lineno"> 595</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">"Symbol "</span> + symbol + <span class="stringliteral">" is not in the composition."</span>);</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> <span class="keywordflow">return</span> {<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol), {<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a>, <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>}};</div>
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<div class="line"><a id="l00598" name="l00598"></a><span class="lineno"> 598</span> }</div>
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</div>
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<div class="line"><a id="l00599" name="l00599"></a><span class="lineno"> 599</span> </div>
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<div class="foldopen" id="foldopen00600" data-start="{" data-end="}">
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|
<div class="line"><a id="l00600" name="l00600"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#afe5f1086027044c84ff35a366b2e8e2d"> 600</a></span> std::pair<CompositionEntry, GlobalComposition> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1138c86f7ccd39594601c2ec63ad89e9">Composition::getComposition</a>(</div>
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<div class="line"><a id="l00601" name="l00601"></a><span class="lineno"> 601</span> <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &species)<span class="keyword"> const </span>{</div>
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|
<div class="line"><a id="l00602" name="l00602"></a><span class="lineno"> 602</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1138c86f7ccd39594601c2ec63ad89e9">getComposition</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="l00603" name="l00603"></a><span class="lineno"> 603</span> }</div>
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|
</div>
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|
<div class="line"><a id="l00604" name="l00604"></a><span class="lineno"> 604</span> </div>
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|
<div class="foldopen" id="foldopen00605" data-start="{" data-end="}">
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|
<div class="line"><a id="l00605" name="l00605"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a1138c86f7ccd39594601c2ec63ad89e9"> 605</a></span> std::pair<std::unordered_map<std::string, CompositionEntry>, <a class="code hl_struct" href="structfourdst_1_1composition_1_1_global_composition.html">GlobalComposition</a>> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1138c86f7ccd39594601c2ec63ad89e9">Composition::getComposition</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00606" name="l00606"></a><span class="lineno"> 606</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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|
<div class="line"><a id="l00607" name="l00607"></a><span class="lineno"> 607</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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|
<div class="line"><a id="l00608" name="l00608"></a><span class="lineno"> 608</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</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="keywordflow">return</span> {<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>, {<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a>, <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>}};</div>
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|
<div class="line"><a id="l00611" name="l00611"></a><span class="lineno"> 611</span> }</div>
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|
</div>
|
|
<div class="line"><a id="l00612" name="l00612"></a><span class="lineno"> 612</span> </div>
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|
<div class="foldopen" id="foldopen00613" data-start="{" data-end="}">
|
|
<div class="line"><a id="l00613" name="l00613"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a66401fed7054172e9b1a2687e5cc8eff"> 613</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a66401fed7054172e9b1a2687e5cc8eff">Composition::getMeanParticleMass</a>()<span class="keyword"> const </span>{</div>
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|
<div class="line"><a id="l00614" name="l00614"></a><span class="lineno"> 614</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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|
<div class="line"><a id="l00615" name="l00615"></a><span class="lineno"> 615</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
|
|
<div class="line"><a id="l00616" name="l00616"></a><span class="lineno"> 616</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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|
<div class="line"><a id="l00617" name="l00617"></a><span class="lineno"> 617</span> }</div>
|
|
<div class="line"><a id="l00618" name="l00618"></a><span class="lineno"> 618</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>;</div>
|
|
<div class="line"><a id="l00619" name="l00619"></a><span class="lineno"> 619</span> }</div>
|
|
</div>
|
|
<div class="line"><a id="l00620" name="l00620"></a><span class="lineno"> 620</span> </div>
|
|
<div class="foldopen" id="foldopen00621" data-start="{" data-end="}">
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|
<div class="line"><a id="l00621" name="l00621"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a98199f435cb553f5cf4f8e520fdb8a7a"> 621</a></span> <span class="keywordtype">double</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a98199f435cb553f5cf4f8e520fdb8a7a">Composition::getMeanAtomicNumber</a>()<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00622" name="l00622"></a><span class="lineno"> 622</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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|
<div class="line"><a id="l00623" name="l00623"></a><span class="lineno"> 623</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition must be finalized before getting the mean atomic mass number. Hint: Consider running .finalize()."</span>);</div>
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|
<div class="line"><a id="l00624" name="l00624"></a><span class="lineno"> 624</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition not finalized. Cannot retrieve mean atomic mass number. Hint: Consider running .finalize()."</span>);</div>
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|
<div class="line"><a id="l00625" name="l00625"></a><span class="lineno"> 625</span> }</div>
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<div class="line"><a id="l00626" name="l00626"></a><span class="lineno"> 626</span> </div>
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|
<div class="line"><a id="l00627" name="l00627"></a><span class="lineno"> 627</span> <span class="keywordtype">double</span> zSum = 0.0;</div>
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|
<div class="line"><a id="l00628" name="l00628"></a><span class="lineno"> 628</span> </div>
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<div class="line"><a id="l00629" name="l00629"></a><span class="lineno"> 629</span> <span class="comment">// Loop through all registered species in the composition.</span></div>
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|
<div class="line"><a id="l00630" name="l00630"></a><span class="lineno"> 630</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &val: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00631" name="l00631"></a><span class="lineno"> 631</span> <span class="comment">// Sum of (X_i * Z_i / A_i)</span></div>
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|
<div class="line"><a id="l00632" name="l00632"></a><span class="lineno"> 632</span> zSum += (val.mass_fraction() * val.m_isotope.z())/val.m_isotope.a();</div>
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<div class="line"><a id="l00633" name="l00633"></a><span class="lineno"> 633</span> }</div>
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<div class="line"><a id="l00634" name="l00634"></a><span class="lineno"> 634</span> </div>
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|
<div class="line"><a id="l00635" name="l00635"></a><span class="lineno"> 635</span> <span class="comment">// Calculate mean atomic number <Z> = <A> * sum(X_i * Z_i / A_i)</span></div>
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|
<div class="line"><a id="l00636" name="l00636"></a><span class="lineno"> 636</span> <span class="keyword">const</span> <span class="keywordtype">double</span> mean_A = <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a> * zSum;</div>
|
|
<div class="line"><a id="l00637" name="l00637"></a><span class="lineno"> 637</span> <span class="keywordflow">return</span> mean_A;</div>
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<div class="line"><a id="l00638" name="l00638"></a><span class="lineno"> 638</span> }</div>
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|
</div>
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<div class="line"><a id="l00639" name="l00639"></a><span class="lineno"> 639</span> </div>
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|
<div class="foldopen" id="foldopen00640" data-start="{" data-end="}">
|
|
<div class="line"><a id="l00640" name="l00640"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a17635cd21744c7cf86cb1eb75152c816"> 640</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#a17635cd21744c7cf86cb1eb75152c816">Composition::subset</a>(<span class="keyword">const</span> std::vector<std::string>& symbols, <span class="keyword">const</span> std::string& method)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00641" name="l00641"></a><span class="lineno"> 641</span> <span class="keyword">const</span> std::array<std::string, 2> methods = {<span class="stringliteral">"norm"</span>, <span class="stringliteral">"none"</span>};</div>
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<div class="line"><a id="l00642" name="l00642"></a><span class="lineno"> 642</span> </div>
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<div class="line"><a id="l00643" name="l00643"></a><span class="lineno"> 643</span> <span class="keywordflow">if</span> (std::ranges::find(methods, method) == methods.end()) {</div>
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|
<div class="line"><a id="l00644" name="l00644"></a><span class="lineno"> 644</span> <span class="keyword">const</span> std::string errorMessage = <span class="stringliteral">"Invalid method: "</span> + method + <span class="stringliteral">". Valid methods are 'norm' and 'none'."</span>;</div>
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<div class="line"><a id="l00645" name="l00645"></a><span class="lineno"> 645</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Invalid method: {}. Valid methods are norm and none."</span>, method);</div>
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|
<div class="line"><a id="l00646" name="l00646"></a><span class="lineno"> 646</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_mixing_mode.html">exceptions::InvalidMixingMode</a>(errorMessage);</div>
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|
<div class="line"><a id="l00647" name="l00647"></a><span class="lineno"> 647</span> }</div>
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|
<div class="line"><a id="l00648" name="l00648"></a><span class="lineno"> 648</span> </div>
|
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<div class="line"><a id="l00649" name="l00649"></a><span class="lineno"> 649</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a> subsetComposition;</div>
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<div class="line"><a id="l00650" name="l00650"></a><span class="lineno"> 650</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="l00651" name="l00651"></a><span class="lineno"> 651</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol)) {</div>
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|
<div class="line"><a id="l00652" name="l00652"></a><span class="lineno"> 652</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Symbol {} is not in the composition."</span>, symbol);</div>
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|
<div class="line"><a id="l00653" name="l00653"></a><span class="lineno"> 653</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">"Symbol "</span> + symbol + <span class="stringliteral">" is not in the composition."</span>);</div>
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<div class="line"><a id="l00654" name="l00654"></a><span class="lineno"> 654</span> } <span class="keywordflow">else</span> {</div>
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<div class="line"><a id="l00655" name="l00655"></a><span class="lineno"> 655</span> subsetComposition.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">registerSymbol</a>(symbol);</div>
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<div class="line"><a id="l00656" name="l00656"></a><span class="lineno"> 656</span> }</div>
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<div class="line"><a id="l00657" name="l00657"></a><span class="lineno"> 657</span> subsetComposition.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">setMassFraction</a>(symbol, <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.at(symbol).mass_fraction());</div>
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<div class="line"><a id="l00658" name="l00658"></a><span class="lineno"> 658</span> }</div>
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<div class="line"><a id="l00659" name="l00659"></a><span class="lineno"> 659</span> <span class="keywordflow">if</span> (method == <span class="stringliteral">"norm"</span>) {</div>
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<div class="line"><a id="l00660" name="l00660"></a><span class="lineno"> 660</span> <span class="keyword">const</span> <span class="keywordtype">bool</span> isNorm = subsetComposition.<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72d063a74a9d2197065884a2cea57a14">finalize</a>(<span class="keyword">true</span>);</div>
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<div class="line"><a id="l00661" name="l00661"></a><span class="lineno"> 661</span> <span class="keywordflow">if</span> (!isNorm) {</div>
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|
<div class="line"><a id="l00662" name="l00662"></a><span class="lineno"> 662</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Subset composition is invalid. (Unable to finalize with normalization)."</span>);</div>
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|
<div class="line"><a id="l00663" name="l00663"></a><span class="lineno"> 663</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_failed_to_finalize_composition_error.html">exceptions::FailedToFinalizeCompositionError</a>(<span class="stringliteral">"Subset composition is invalid. (Unable to finalize with normalization)."</span>);</div>
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|
<div class="line"><a id="l00664" name="l00664"></a><span class="lineno"> 664</span> }</div>
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<div class="line"><a id="l00665" name="l00665"></a><span class="lineno"> 665</span> }</div>
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<div class="line"><a id="l00666" name="l00666"></a><span class="lineno"> 666</span> <span class="keywordflow">return</span> subsetComposition;</div>
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<div class="line"><a id="l00667" name="l00667"></a><span class="lineno"> 667</span> }</div>
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</div>
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|
<div class="line"><a id="l00668" name="l00668"></a><span class="lineno"> 668</span> </div>
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|
<div class="foldopen" id="foldopen00669" data-start="{" data-end="}">
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|
<div class="line"><a id="l00669" name="l00669"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a0af981ed1074b26c237cf6cf35f82c9e"> 669</a></span> <span class="keywordtype">void</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a0af981ed1074b26c237cf6cf35f82c9e">Composition::setCompositionMode</a>(<span class="keyword">const</span> <span class="keywordtype">bool</span> massFracMode) {</div>
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<div class="line"><a id="l00670" name="l00670"></a><span class="lineno"> 670</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00671" name="l00671"></a><span class="lineno"> 671</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Mode cannot be set unless composition is finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00672" name="l00672"></a><span class="lineno"> 672</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Mode cannot be set unless composition is finalized. Hint: Consider running .finalize()."</span>);</div>
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|
<div class="line"><a id="l00673" name="l00673"></a><span class="lineno"> 673</span> }</div>
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<div class="line"><a id="l00674" name="l00674"></a><span class="lineno"> 674</span> </div>
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<div class="line"><a id="l00675" name="l00675"></a><span class="lineno"> 675</span> <span class="keywordtype">bool</span> okay = <span class="keyword">true</span>;</div>
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<div class="line"><a id="l00676" name="l00676"></a><span class="lineno"> 676</span> <span class="keywordflow">for</span> (<span class="keyword">auto</span> &entry: <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a> | std::views::values) {</div>
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<div class="line"><a id="l00677" name="l00677"></a><span class="lineno"> 677</span> <span class="keywordflow">if</span> (massFracMode) {</div>
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<div class="line"><a id="l00678" name="l00678"></a><span class="lineno"> 678</span> okay = entry.setMassFracMode(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">m_meanParticleMass</a>);</div>
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|
<div class="line"><a id="l00679" name="l00679"></a><span class="lineno"> 679</span> } <span class="keywordflow">else</span> {</div>
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|
<div class="line"><a id="l00680" name="l00680"></a><span class="lineno"> 680</span> okay = entry.setNumberFracMode(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">m_specificNumberDensity</a>);</div>
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|
<div class="line"><a id="l00681" name="l00681"></a><span class="lineno"> 681</span> }</div>
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|
<div class="line"><a id="l00682" name="l00682"></a><span class="lineno"> 682</span> <span class="keywordflow">if</span> (!okay) {</div>
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|
<div class="line"><a id="l00683" name="l00683"></a><span class="lineno"> 683</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition mode could not be set due to some unknown error."</span>);</div>
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|
<div class="line"><a id="l00684" name="l00684"></a><span class="lineno"> 684</span> <span class="keywordflow">throw</span> std::runtime_error(<span class="stringliteral">"Composition mode could not be set due to an unknown error."</span>);</div>
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|
<div class="line"><a id="l00685" name="l00685"></a><span class="lineno"> 685</span> }</div>
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|
<div class="line"><a id="l00686" name="l00686"></a><span class="lineno"> 686</span> }</div>
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|
<div class="line"><a id="l00687" name="l00687"></a><span class="lineno"> 687</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">m_massFracMode</a> = massFracMode;</div>
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|
<div class="line"><a id="l00688" name="l00688"></a><span class="lineno"> 688</span> }</div>
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|
</div>
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|
<div class="line"><a id="l00689" name="l00689"></a><span class="lineno"> 689</span> </div>
|
|
<div class="foldopen" id="foldopen00690" data-start="{" data-end="}">
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|
<div class="line"><a id="l00690" name="l00690"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#ac75dbc8377556c835455991c7c7fe206"> 690</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#ac75dbc8377556c835455991c7c7fe206">Composition::getCanonicalComposition</a>(<span class="keywordtype">bool</span> harsh)<span class="keyword"> const </span>{</div>
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|
<div class="line"><a id="l00691" name="l00691"></a><span class="lineno"> 691</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
|
|
<div class="line"><a id="l00692" name="l00692"></a><span class="lineno"> 692</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
|
|
<div class="line"><a id="l00693" name="l00693"></a><span class="lineno"> 693</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
|
|
<div class="line"><a id="l00694" name="l00694"></a><span class="lineno"> 694</span> }</div>
|
|
<div class="line"><a id="l00695" name="l00695"></a><span class="lineno"> 695</span> <a class="code hl_struct" href="structfourdst_1_1composition_1_1_canonical_composition.html">CanonicalComposition</a> canonicalComposition;</div>
|
|
<div class="line"><a id="l00696" name="l00696"></a><span class="lineno"> 696</span> <span class="keyword">const</span> std::array<std::string, 7> canonicalH = {</div>
|
|
<div class="line"><a id="l00697" name="l00697"></a><span class="lineno"> 697</span> <span class="stringliteral">"H-1"</span>, <span class="stringliteral">"H-2"</span>, <span class="stringliteral">"H-3"</span>, <span class="stringliteral">"H-4"</span>, <span class="stringliteral">"H-5"</span>, <span class="stringliteral">"H-6"</span>, <span class="stringliteral">"H-7"</span></div>
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|
<div class="line"><a id="l00698" name="l00698"></a><span class="lineno"> 698</span> };</div>
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|
<div class="line"><a id="l00699" name="l00699"></a><span class="lineno"> 699</span> <span class="keyword">const</span> std::array<std::string, 8> canonicalHe = {</div>
|
|
<div class="line"><a id="l00700" name="l00700"></a><span class="lineno"> 700</span> <span class="stringliteral">"He-3"</span>, <span class="stringliteral">"He-4"</span>, <span class="stringliteral">"He-5"</span>, <span class="stringliteral">"He-6"</span>, <span class="stringliteral">"He-7"</span>, <span class="stringliteral">"He-8"</span>, <span class="stringliteral">"He-9"</span>, <span class="stringliteral">"He-10"</span></div>
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|
<div class="line"><a id="l00701" name="l00701"></a><span class="lineno"> 701</span> };</div>
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|
<div class="line"><a id="l00702" name="l00702"></a><span class="lineno"> 702</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="l00703" name="l00703"></a><span class="lineno"> 703</span> <span class="keywordflow">if</span> (<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94">hasSymbol</a>(symbol)) {</div>
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|
<div class="line"><a id="l00704" name="l00704"></a><span class="lineno"> 704</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#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol);</div>
|
|
<div class="line"><a id="l00705" name="l00705"></a><span class="lineno"> 705</span> }</div>
|
|
<div class="line"><a id="l00706" name="l00706"></a><span class="lineno"> 706</span> }</div>
|
|
<div class="line"><a id="l00707" name="l00707"></a><span class="lineno"> 707</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="l00708" name="l00708"></a><span class="lineno"> 708</span> <span class="keywordflow">if</span> (<a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94">hasSymbol</a>(symbol)) {</div>
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|
<div class="line"><a id="l00709" name="l00709"></a><span class="lineno"> 709</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#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol);</div>
|
|
<div class="line"><a id="l00710" name="l00710"></a><span class="lineno"> 710</span> }</div>
|
|
<div class="line"><a id="l00711" name="l00711"></a><span class="lineno"> 711</span> }</div>
|
|
<div class="line"><a id="l00712" name="l00712"></a><span class="lineno"> 712</span> </div>
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|
<div class="line"><a id="l00713" name="l00713"></a><span class="lineno"> 713</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span>& symbol : <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a84c7b72c2aee46b94492d404855dd3e0">getRegisteredSymbols</a>()) {</div>
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|
<div class="line"><a id="l00714" name="l00714"></a><span class="lineno"> 714</span> <span class="keyword">const</span> <span class="keywordtype">bool</span> isHSymbol = std::ranges::find(canonicalH, symbol) != std::end(canonicalH);</div>
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|
<div class="line"><a id="l00715" name="l00715"></a><span class="lineno"> 715</span> <span class="keyword">const</span> <span class="keywordtype">bool</span> isHeSymbol = std::ranges::find(canonicalHe, symbol) != std::end(canonicalHe);</div>
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|
<div class="line"><a id="l00716" name="l00716"></a><span class="lineno"> 716</span> </div>
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|
<div class="line"><a id="l00717" name="l00717"></a><span class="lineno"> 717</span> <span class="keywordflow">if</span> (isHSymbol || isHeSymbol) {</div>
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|
<div class="line"><a id="l00718" name="l00718"></a><span class="lineno"> 718</span> <span class="keywordflow">continue</span>; <span class="comment">// Skip canonical H and He symbols</span></div>
|
|
<div class="line"><a id="l00719" name="l00719"></a><span class="lineno"> 719</span> }</div>
|
|
<div class="line"><a id="l00720" name="l00720"></a><span class="lineno"> 720</span> </div>
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|
<div class="line"><a id="l00721" name="l00721"></a><span class="lineno"> 721</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#ad20bd541dd7c45274a2e586e6a0519a7">getMassFraction</a>(symbol);</div>
|
|
<div class="line"><a id="l00722" name="l00722"></a><span class="lineno"> 722</span> }</div>
|
|
<div class="line"><a id="l00723" name="l00723"></a><span class="lineno"> 723</span> </div>
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|
<div class="line"><a id="l00724" name="l00724"></a><span class="lineno"> 724</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>
|
|
<div class="line"><a id="l00725" name="l00725"></a><span class="lineno"> 725</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-6) {</div>
|
|
<div class="line"><a id="l00726" name="l00726"></a><span class="lineno"> 726</span> <span class="keywordflow">if</span> (!harsh) {</div>
|
|
<div class="line"><a id="l00727" name="l00727"></a><span class="lineno"> 727</span> LOG_WARNING(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</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>
|
|
<div class="line"><a id="l00728" name="l00728"></a><span class="lineno"> 728</span> }</div>
|
|
<div class="line"><a id="l00729" name="l00729"></a><span class="lineno"> 729</span> <span class="keywordflow">else</span> {</div>
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|
<div class="line"><a id="l00730" name="l00730"></a><span class="lineno"> 730</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</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>
|
|
<div class="line"><a id="l00731" name="l00731"></a><span class="lineno"> 731</span> <span class="keywordflow">throw</span> std::runtime_error(<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="l00732" name="l00732"></a><span class="lineno"> 732</span> }</div>
|
|
<div class="line"><a id="l00733" name="l00733"></a><span class="lineno"> 733</span> }</div>
|
|
<div class="line"><a id="l00734" name="l00734"></a><span class="lineno"> 734</span> <span class="keywordflow">return</span> canonicalComposition;</div>
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|
<div class="line"><a id="l00735" name="l00735"></a><span class="lineno"> 735</span> }</div>
|
|
</div>
|
|
<div class="line"><a id="l00736" name="l00736"></a><span class="lineno"> 736</span> </div>
|
|
<div class="foldopen" id="foldopen00737" data-start="{" data-end="}">
|
|
<div class="line"><a id="l00737" name="l00737"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94"> 737</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94">Composition::hasSymbol</a>(<span class="keyword">const</span> std::string& symbol)<span class="keyword"> const </span>{</div>
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|
<div class="line"><a id="l00738" name="l00738"></a><span class="lineno"> 738</span> <span class="keywordflow">return</span> <a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol);</div>
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|
<div class="line"><a id="l00739" name="l00739"></a><span class="lineno"> 739</span> }</div>
|
|
</div>
|
|
<div class="line"><a id="l00740" name="l00740"></a><span class="lineno"> 740</span> </div>
|
|
<div class="foldopen" id="foldopen00741" data-start="{" data-end="}">
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|
<div class="line"><a id="l00741" name="l00741"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#acb08478f7032ecc13cb02283a18187e9"> 741</a></span> <span class="keywordtype">bool</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#acb08478f7032ecc13cb02283a18187e9">Composition::contains</a>(<span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1atomic_1_1_species.html">fourdst::atomic::Species</a> &isotope)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00742" name="l00742"></a><span class="lineno"> 742</span> <span class="comment">// Check if the isotope's symbol is in the composition</span></div>
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<div class="line"><a id="l00743" name="l00743"></a><span class="lineno"> 743</span> <span class="keywordflow">if</span> (!<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">m_finalized</a>) {</div>
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<div class="line"><a id="l00744" name="l00744"></a><span class="lineno"> 744</span> LOG_ERROR(<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">m_logger</a>, <span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00745" name="l00745"></a><span class="lineno"> 745</span> <span class="keywordflow">throw</span> <a class="code hl_class" href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">exceptions::CompositionNotFinalizedError</a>(<span class="stringliteral">"Composition has not been finalized. Hint: Consider running .finalize()."</span>);</div>
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<div class="line"><a id="l00746" name="l00746"></a><span class="lineno"> 746</span> }</div>
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<div class="line"><a id="l00747" name="l00747"></a><span class="lineno"> 747</span> <span class="keyword">const</span> <span class="keyword">auto</span> symbol = <span class="keyword">static_cast<</span>std::string<span class="keyword">></span>(isotope.<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="l00748" name="l00748"></a><span class="lineno"> 748</span> <span class="keywordflow">if</span> (<a class="code hl_variable" href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">m_compositions</a>.contains(symbol)) {</div>
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<div class="line"><a id="l00749" name="l00749"></a><span class="lineno"> 749</span> <span class="keywordflow">return</span> <span class="keyword">true</span>;</div>
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<div class="line"><a id="l00750" name="l00750"></a><span class="lineno"> 750</span> }</div>
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<div class="line"><a id="l00751" name="l00751"></a><span class="lineno"> 751</span> <span class="keywordflow">return</span> <span class="keyword">false</span>;</div>
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<div class="line"><a id="l00752" name="l00752"></a><span class="lineno"> 752</span> }</div>
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</div>
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<div class="line"><a id="l00753" name="l00753"></a><span class="lineno"> 753</span></div>
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<div class="line"><a id="l00755" name="l00755"></a><span class="lineno"> 755</span> </div>
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<div class="foldopen" id="foldopen00756" data-start="{" data-end="}">
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<div class="line"><a id="l00756" name="l00756"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a24a3bdeb8e8e55b54ecdee6dcb0d9561"> 756</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#a24a3bdeb8e8e55b54ecdee6dcb0d9561">Composition::operator+</a>(<span class="keyword">const</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a23b83b76ee025f6fc009184ee19bba88">Composition</a>& other)<span class="keyword"> const </span>{</div>
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<div class="line"><a id="l00757" name="l00757"></a><span class="lineno"> 757</span> <span class="keywordflow">return</span> <a class="code hl_function" href="classfourdst_1_1composition_1_1_composition.html#a3aead72892606725a4149a5f65bd31ec">mix</a>(other, 0.5);</div>
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<div class="line"><a id="l00758" name="l00758"></a><span class="lineno"> 758</span> }</div>
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</div>
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<div class="line"><a id="l00759" name="l00759"></a><span class="lineno"> 759</span> </div>
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<div class="foldopen" id="foldopen00760" data-start="{" data-end="}">
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<div class="line"><a id="l00760" name="l00760"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_global_composition.html#a3c072a749c3648607771ac9105181f26"> 760</a></span> std::ostream& <a class="code hl_function" href="namespacefourdst_1_1composition.html#a8468dde1b148c0583b8a9f85b8d0ce9a">operator<<</a>(std::ostream& os, <span class="keyword">const</span> <a class="code hl_struct" href="structfourdst_1_1composition_1_1_global_composition.html">GlobalComposition</a>& comp) {</div>
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<div class="line"><a id="l00761" name="l00761"></a><span class="lineno"> 761</span> os << <span class="stringliteral">"Global Composition: \n"</span>;</div>
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<div class="line"><a id="l00762" name="l00762"></a><span class="lineno"> 762</span> os << <span class="stringliteral">"\tSpecific Number Density: "</span> << comp.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_global_composition.html#a0df6ecfe28d13cbffd0abcbfec9aee41">specificNumberDensity</a> << <span class="stringliteral">"\n"</span>;</div>
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<div class="line"><a id="l00763" name="l00763"></a><span class="lineno"> 763</span> os << <span class="stringliteral">"\tMean Particle Mass: "</span> << comp.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_global_composition.html#a9c35810d965841a755da9ce4644a2f1b">meanParticleMass</a> << <span class="stringliteral">"\n"</span>;</div>
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<div class="line"><a id="l00764" name="l00764"></a><span class="lineno"> 764</span> <span class="keywordflow">return</span> os;</div>
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<div class="line"><a id="l00765" name="l00765"></a><span class="lineno"> 765</span> }</div>
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</div>
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<div class="line"><a id="l00766" name="l00766"></a><span class="lineno"> 766</span> </div>
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<div class="foldopen" id="foldopen00767" data-start="{" data-end="}">
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<div class="line"><a id="l00767" name="l00767"></a><span class="lineno"><a class="line" href="structfourdst_1_1composition_1_1_composition_entry.html#ae7a6a113fc5914248eff5629716d6eb2"> 767</a></span> std::ostream& <a class="code hl_function" href="namespacefourdst_1_1composition.html#a8468dde1b148c0583b8a9f85b8d0ce9a">operator<<</a>(std::ostream& os, <span class="keyword">const</span> <a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd">CompositionEntry</a>& entry) {</div>
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<div class="line"><a id="l00768" name="l00768"></a><span class="lineno"> 768</span> os << <span class="stringliteral">"<"</span> << entry.<a class="code hl_variable" href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">m_symbol</a> << <span class="stringliteral">" : m_frac = "</span> << entry.<a class="code hl_function" href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc">mass_fraction</a>() << <span class="stringliteral">">"</span>;</div>
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<div class="line"><a id="l00769" name="l00769"></a><span class="lineno"> 769</span> <span class="keywordflow">return</span> os;</div>
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<div class="line"><a id="l00770" name="l00770"></a><span class="lineno"> 770</span> }</div>
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</div>
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<div class="line"><a id="l00771" name="l00771"></a><span class="lineno"> 771</span> </div>
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|
<div class="foldopen" id="foldopen00772" data-start="{" data-end="}">
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<div class="line"><a id="l00772" name="l00772"></a><span class="lineno"><a class="line" href="classfourdst_1_1composition_1_1_composition.html#a36c2525d21cd932065bb2bb30bc57fb4"> 772</a></span> std::ostream& <a class="code hl_function" href="namespacefourdst_1_1composition.html#a8468dde1b148c0583b8a9f85b8d0ce9a">operator<<</a>(std::ostream& os, <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="l00773" name="l00773"></a><span class="lineno"> 773</span> os << <span class="stringliteral">"Composition(finalized: "</span> << (<a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_finalized ? <span class="stringliteral">"true"</span> : <span class="stringliteral">"false"</span>) << <span class="stringliteral">", "</span> ;</div>
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<div class="line"><a id="l00774" name="l00774"></a><span class="lineno"> 774</span> <span class="keywordtype">size_t</span> count = 0;</div>
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<div class="line"><a id="l00775" name="l00775"></a><span class="lineno"> 775</span> <span class="keywordflow">for</span> (<span class="keyword">const</span> <span class="keyword">auto</span> &entry: <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_compositions | std::views::values) {</div>
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|
<div class="line"><a id="l00776" name="l00776"></a><span class="lineno"> 776</span> os << entry;</div>
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<div class="line"><a id="l00777" name="l00777"></a><span class="lineno"> 777</span> <span class="keywordflow">if</span> (count < <a class="code hl_namespace" href="namespacefourdst_1_1composition.html">composition</a>.m_compositions.size() - 1) {</div>
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<div class="line"><a id="l00778" name="l00778"></a><span class="lineno"> 778</span> os << <span class="stringliteral">", "</span>;</div>
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|
<div class="line"><a id="l00779" name="l00779"></a><span class="lineno"> 779</span> }</div>
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|
<div class="line"><a id="l00780" name="l00780"></a><span class="lineno"> 780</span> }</div>
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|
<div class="line"><a id="l00781" name="l00781"></a><span class="lineno"> 781</span> os << <span class="stringliteral">")"</span>;</div>
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|
<div class="line"><a id="l00782" name="l00782"></a><span class="lineno"> 782</span> <span class="keywordflow">return</span> os;</div>
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|
<div class="line"><a id="l00783" name="l00783"></a><span class="lineno"> 783</span> }</div>
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</div>
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|
<div class="line"><a id="l00784" name="l00784"></a><span class="lineno"> 784</span> </div>
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<div class="line"><a id="l00785" name="l00785"></a><span class="lineno"> 785</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_a0af981ed1074b26c237cf6cf35f82c9e"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a0af981ed1074b26c237cf6cf35f82c9e">fourdst::composition::Composition::setCompositionMode</a></div><div class="ttdeci">void setCompositionMode(bool massFracMode)</div><div class="ttdoc">Sets the composition mode (mass fraction vs. number fraction).</div><div class="ttdef"><b>Definition</b> <a href="#l00669">composition.cpp:669</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a1138c86f7ccd39594601c2ec63ad89e9"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a1138c86f7ccd39594601c2ec63ad89e9">fourdst::composition::Composition::getComposition</a></div><div class="ttdeci">std::pair< std::unordered_map< std::string, CompositionEntry >, GlobalComposition > getComposition() const</div><div class="ttdoc">Gets all composition entries and the global composition data.</div><div class="ttdef"><b>Definition</b> <a href="#l00605">composition.cpp:605</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a17635cd21744c7cf86cb1eb75152c816"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a17635cd21744c7cf86cb1eb75152c816">fourdst::composition::Composition::subset</a></div><div class="ttdeci">Composition subset(const std::vector< std::string > &symbols, const std::string &method="norm") const</div><div class="ttdoc">Creates a new Composition object containing a subset of species from this one.</div><div class="ttdef"><b>Definition</b> <a href="#l00640">composition.cpp:640</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a1bc2e64f87c12befdc2bc767e7405661"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a1bc2e64f87c12befdc2bc767e7405661">fourdst::composition::Composition::registerSymbol</a></div><div class="ttdeci">void registerSymbol(const std::string &symbol, bool massFracMode=true)</div><div class="ttdoc">Registers a new symbol for inclusion in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00208">composition.cpp:208</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_a24a3bdeb8e8e55b54ecdee6dcb0d9561"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a24a3bdeb8e8e55b54ecdee6dcb0d9561">fourdst::composition::Composition::operator+</a></div><div class="ttdeci">Composition operator+(const Composition &other) const</div><div class="ttdoc">Overloads the + operator to mix two compositions with a 50/50 fraction.</div><div class="ttdef"><b>Definition</b> <a href="#l00756">composition.cpp:756</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a39bfcb7d81d723cbd9d021abd533b4d6"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a39bfcb7d81d723cbd9d021abd533b4d6">fourdst::composition::Composition::m_registeredSymbols</a></div><div class="ttdeci">std::set< std::string > m_registeredSymbols</div><div class="ttdoc">The registered symbols.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00269">composition.h:269</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a3aead72892606725a4149a5f65bd31ec"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a3aead72892606725a4149a5f65bd31ec">fourdst::composition::Composition::mix</a></div><div class="ttdeci">Composition mix(const Composition &other, double fraction) const</div><div class="ttdoc">Mixes this composition with another to produce a new composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00473">composition.cpp:473</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a3dee7b5e1f54920de9eab99f95a516ec"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a3dee7b5e1f54920de9eab99f95a516ec">fourdst::composition::Composition::getRegisteredSpecies</a></div><div class="ttdeci">std::set< fourdst::atomic::Species > getRegisteredSpecies() const</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="#l00255">composition.cpp:255</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a461ab4e9cb5975cf865db5f16f03ddfe"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a461ab4e9cb5975cf865db5f16f03ddfe">fourdst::composition::Composition::finalizeNumberFracMode</a></div><div class="ttdeci">bool finalizeNumberFracMode(bool norm)</div><div class="ttdoc">Finalizes the composition in number fraction mode.</div><div class="ttdef"><b>Definition</b> <a href="#l00439">composition.cpp:439</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a493224656aa3ade68389250720ef09af"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a493224656aa3ade68389250720ef09af">fourdst::composition::Composition::setMassFraction</a></div><div class="ttdeci">double setMassFraction(const std::string &symbol, const double &mass_fraction)</div><div class="ttdoc">Sets the mass fraction for a given symbol.</div><div class="ttdef"><b>Definition</b> <a href="#l00287">composition.cpp:287</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a4a36c8d22ce61023e7bea1d9417577d4"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a4a36c8d22ce61023e7bea1d9417577d4">fourdst::composition::Composition::m_meanParticleMass</a></div><div class="ttdeci">double m_meanParticleMass</div><div class="ttdoc">The mean particle mass of the composition (\sum_{i} \frac{n_i}{m_i}. where n_i is the number fraction...</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00266">composition.h:266</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a4ce00f73cc133bb1bac2b030b93ab480"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a4ce00f73cc133bb1bac2b030b93ab480">fourdst::composition::Composition::registerSpecies</a></div><div class="ttdeci">void registerSpecies(const fourdst::atomic::Species &species, bool massFracMode=true)</div><div class="ttdoc">Registers a new species by extracting its symbol.</div><div class="ttdef"><b>Definition</b> <a href="#l00241">composition.cpp:241</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="#l00194">composition.cpp:194</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a66401fed7054172e9b1a2687e5cc8eff"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a66401fed7054172e9b1a2687e5cc8eff">fourdst::composition::Composition::getMeanParticleMass</a></div><div class="ttdeci">double getMeanParticleMass() const</div><div class="ttdoc">Compute the mean particle mass of the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00613">composition.cpp:613</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a671f1ee8be00f4ff8c1d94fabb382380"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a671f1ee8be00f4ff8c1d94fabb382380">fourdst::composition::Composition::m_massFracMode</a></div><div class="ttdeci">bool m_massFracMode</div><div class="ttdoc">True if mass fraction mode, false if number fraction mode.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00267">composition.h:267</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a67a2ed844f3aee3d9cc1a3cb996eb56f"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a67a2ed844f3aee3d9cc1a3cb996eb56f">fourdst::composition::Composition::getMolarAbundance</a></div><div class="ttdeci">double getMolarAbundance(const std::string &symbol) const</div><div class="ttdoc">Gets the molar abundance (X_i / A_i) for a given symbol.</div><div class="ttdef"><b>Definition</b> <a href="#l00571">composition.cpp:571</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a72a368f27094b03fdd9896844e075c94"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a72a368f27094b03fdd9896844e075c94">fourdst::composition::Composition::hasSymbol</a></div><div class="ttdeci">bool hasSymbol(const std::string &symbol) const</div><div class="ttdoc">Checks if a symbol is registered in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00737">composition.cpp:737</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a72d063a74a9d2197065884a2cea57a14"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a72d063a74a9d2197065884a2cea57a14">fourdst::composition::Composition::finalize</a></div><div class="ttdeci">bool finalize(bool norm=false)</div><div class="ttdoc">Finalizes the composition, making it ready for querying.</div><div class="ttdef"><b>Definition</b> <a href="#l00389">composition.cpp:389</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a7731df9b30f8c8f13231f7e1a17b105c"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a7731df9b30f8c8f13231f7e1a17b105c">fourdst::composition::Composition::getNumberFraction</a></div><div class="ttdeci">std::unordered_map< std::string, double > getNumberFraction() const</div><div class="ttdoc">Gets the number fractions of all species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00563">composition.cpp:563</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a7d4d748f3ee25e68751fb143717ed080"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a7d4d748f3ee25e68751fb143717ed080">fourdst::composition::Composition::setNumberFraction</a></div><div class="ttdeci">double setNumberFraction(const std::string &symbol, const double &number_fraction)</div><div class="ttdoc">Sets the number fraction for a given symbol.</div><div class="ttdef"><b>Definition</b> <a href="#l00338">composition.cpp:338</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a84c7b72c2aee46b94492d404855dd3e0"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a84c7b72c2aee46b94492d404855dd3e0">fourdst::composition::Composition::getRegisteredSymbols</a></div><div class="ttdeci">std::set< std::string > getRegisteredSymbols() const</div><div class="ttdoc">Gets the registered symbols.</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_a86982685c34db4a8f079ddafc25c594e"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a86982685c34db4a8f079ddafc25c594e">fourdst::composition::Composition::validateComposition</a></div><div class="ttdeci">void validateComposition(const std::vector< double > &fractions) const</div><div class="ttdoc">Validates the given fractions, throwing an exception on failure.</div><div class="ttdef"><b>Definition</b> <a href="#l00263">composition.cpp:263</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a869dbae3db9d09c57b2df56a813a55fb"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a869dbae3db9d09c57b2df56a813a55fb">fourdst::composition::Composition::finalizeMassFracMode</a></div><div class="ttdeci">bool finalizeMassFracMode(bool norm)</div><div class="ttdoc">Finalizes the composition in mass fraction mode.</div><div class="ttdef"><b>Definition</b> <a href="#l00402">composition.cpp:402</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_a8fdac26e6298008aaeaa5b15f7fe244f"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a8fdac26e6298008aaeaa5b15f7fe244f">fourdst::composition::Composition::isValidSymbol</a></div><div class="ttdeci">static bool isValidSymbol(const std::string &symbol)</div><div class="ttdoc">Checks if the given symbol is valid by checking against the global species database.</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_a98199f435cb553f5cf4f8e520fdb8a7a"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#a98199f435cb553f5cf4f8e520fdb8a7a">fourdst::composition::Composition::getMeanAtomicNumber</a></div><div class="ttdeci">double getMeanAtomicNumber() const</div><div class="ttdoc">Compute the mean atomic number of the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00621">composition.cpp:621</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_aa00cbc0933d8a22bb900ac21a338e5ac"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#aa00cbc0933d8a22bb900ac21a338e5ac">fourdst::composition::Composition::m_finalized</a></div><div class="ttdeci">bool m_finalized</div><div class="ttdoc">True if the composition is finalized.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00264">composition.h:264</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_aa7f2753b10e85ae3bbf0c3d600a973db"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#aa7f2753b10e85ae3bbf0c3d600a973db">fourdst::composition::Composition::m_compositions</a></div><div class="ttdeci">std::unordered_map< std::string, CompositionEntry > m_compositions</div><div class="ttdoc">The compositions.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00270">composition.h:270</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_ab6c66f35e1fb05dd24aacaf90e115c5e"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#ab6c66f35e1fb05dd24aacaf90e115c5e">fourdst::composition::Composition::m_logger</a></div><div class="ttdeci">quill::Logger * m_logger</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00262">composition.h:262</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_ac75dbc8377556c835455991c7c7fe206"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#ac75dbc8377556c835455991c7c7fe206">fourdst::composition::Composition::getCanonicalComposition</a></div><div class="ttdeci">CanonicalComposition getCanonicalComposition(bool harsh=false) const</div><div class="ttdoc">Gets the current canonical composition (X, Y, Z).</div><div class="ttdef"><b>Definition</b> <a href="#l00690">composition.cpp:690</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_acb08478f7032ecc13cb02283a18187e9"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#acb08478f7032ecc13cb02283a18187e9">fourdst::composition::Composition::contains</a></div><div class="ttdeci">bool contains(const fourdst::atomic::Species &isotope) const</div><div class="ttdoc">Checks if a given isotope is present in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00741">composition.cpp:741</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_ad20bd541dd7c45274a2e586e6a0519a7"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#ad20bd541dd7c45274a2e586e6a0519a7">fourdst::composition::Composition::getMassFraction</a></div><div class="ttdeci">std::unordered_map< std::string, double > getMassFraction() const</div><div class="ttdoc">Gets the mass fractions of all species in the composition.</div><div class="ttdef"><b>Definition</b> <a href="#l00534">composition.cpp:534</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_addae4484da7d5072ab66a721dbe04ced"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#addae4484da7d5072ab66a721dbe04ced">fourdst::composition::Composition::m_specificNumberDensity</a></div><div class="ttdeci">double m_specificNumberDensity</div><div class="ttdoc">The specific number density of the composition (\sum_{i} X_i m_i. Where X_i is the number fraction of...</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00265">composition.h:265</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1_composition_html_addf03ba8b988970d341884d487aa94d5"><div class="ttname"><a href="classfourdst_1_1composition_1_1_composition.html#addf03ba8b988970d341884d487aa94d5">fourdst::composition::Composition::isValidComposition</a></div><div class="ttdeci">bool isValidComposition(const std::vector< double > &fractions) const</div><div class="ttdoc">Checks if the given fractions are valid (sum to ~1.0).</div><div class="ttdef"><b>Definition</b> <a href="#l00270">composition.cpp:270</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_composition_mode_error.html">fourdst::composition::exceptions::CompositionModeError</a></div><div class="ttdoc">Exception thrown due to a conflict in composition modes at the entry level.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00145">exceptions_composition.h:145</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_composition_not_finalized_error.html">fourdst::composition::exceptions::CompositionNotFinalizedError</a></div><div class="ttdoc">Exception thrown when an operation is attempted on a composition that has not been finalized.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00074">exceptions_composition.h:74</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_entry_already_initialized_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_entry_already_initialized_error.html">fourdst::composition::exceptions::EntryAlreadyInitializedError</a></div><div class="ttdoc">Exception thrown when attempting to initialize a composition entry that has already been initialized.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00135">exceptions_composition.h:135</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_failed_to_finalize_composition_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_failed_to_finalize_composition_error.html">fourdst::composition::exceptions::FailedToFinalizeCompositionError</a></div><div class="ttdoc">Exception thrown when the finalization process of a composition fails.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00119">exceptions_composition.h:119</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#l00082">exceptions_composition.h:82</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_invalid_mixing_mode_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_mixing_mode.html">fourdst::composition::exceptions::InvalidMixingMode</a></div><div class="ttdoc">Exception thrown for an invalid or unsupported mixing mode.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00093">exceptions_composition.h:93</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_invalid_species_symbol_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_species_symbol_error.html">fourdst::composition::exceptions::InvalidSpeciesSymbolError</a></div><div class="ttdoc">Exception thrown for an invalid chemical species symbol in a composition entry.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00127">exceptions_composition.h:127</a></div></div>
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<div class="ttc" id="aclassfourdst_1_1composition_1_1exceptions_1_1_invalid_symbol_error_html"><div class="ttname"><a href="classfourdst_1_1composition_1_1exceptions_1_1_invalid_symbol_error.html">fourdst::composition::exceptions::InvalidSymbolError</a></div><div class="ttdoc">Exception thrown when a symbol used in a composition is invalid.</div><div class="ttdef"><b>Definition</b> <a href="exceptions__composition_8h_source.html#l00101">exceptions_composition.h:101</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#l00111">exceptions_composition.h:111</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 classes and functions related to atomic data, such as properties of atomic species.</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="ttdef"><b>Definition</b> <a href="species_8h_source.html#l03580">species.h:3580</a></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="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00033">composition.h:33</a></div></div>
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<div class="ttc" id="anamespacefourdst_1_1composition_html_a8468dde1b148c0583b8a9f85b8d0ce9a"><div class="ttname"><a href="namespacefourdst_1_1composition.html#a8468dde1b148c0583b8a9f85b8d0ce9a">fourdst::composition::operator<<</a></div><div class="ttdeci">std::ostream & operator<<(std::ostream &os, const GlobalComposition &comp)</div><div class="ttdef"><b>Definition</b> <a href="#l00760">composition.cpp:760</a></div></div>
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<div class="ttc" id="anamespacefourdst_html"><div class="ttname"><a href="namespacefourdst.html">fourdst</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#l00048">atomicSpecies.h:48</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#l00043">composition.h:43</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#l00045">composition.h:45</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#l00044">composition.h:44</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#l00046">composition.h:46</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html">fourdst::composition::CompositionEntry</a></div><div class="ttdoc">Represents a single entry (an isotope) within a composition.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00083">composition.h:83</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a0498d707d8ea78be39283786c10657ef"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a0498d707d8ea78be39283786c10657ef">fourdst::composition::CompositionEntry::m_relAbundance</a></div><div class="ttdeci">double m_relAbundance</div><div class="ttdoc">The relative abundance, used internally for conversions. For mass fraction mode, this is X_i / A_i; f...</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00090">composition.h:90</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a14f12b8b0178df2e32e2023bd4564ddc"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a14f12b8b0178df2e32e2023bd4564ddc">fourdst::composition::CompositionEntry::getMassFracMode</a></div><div class="ttdeci">bool getMassFracMode() const</div><div class="ttdoc">Gets the mode of the composition entry.</div><div class="ttdef"><b>Definition</b> <a href="#l00147">composition.cpp:147</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a1cccb94c150dd1dcde860f55fbeaf2bd"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a1cccb94c150dd1dcde860f55fbeaf2bd">fourdst::composition::CompositionEntry::CompositionEntry</a></div><div class="ttdeci">CompositionEntry()</div><div class="ttdoc">Default constructor. Initializes a default entry (H-1), but in an uninitialized state.</div><div class="ttdef"><b>Definition</b> <a href="#l00038">composition.cpp:38</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a1e860519bea86793413ed67c76d18c8b"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a1e860519bea86793413ed67c76d18c8b">fourdst::composition::CompositionEntry::m_massFracMode</a></div><div class="ttdeci">bool m_massFracMode</div><div class="ttdoc">The mode of the composition entry. True if mass fraction, false if number fraction.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00086">composition.h:86</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a2b5e245f7dabb11076efdbe1ed516d9f"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a2b5e245f7dabb11076efdbe1ed516d9f">fourdst::composition::CompositionEntry::m_numberFraction</a></div><div class="ttdeci">double m_numberFraction</div><div class="ttdoc">The number fraction (mole fraction) of the species. Valid only if m_massFracMode is false.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00089">composition.h:89</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a2d55492d285068d4a64db5602dfb1c78"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a2d55492d285068d4a64db5602dfb1c78">fourdst::composition::CompositionEntry::number_fraction</a></div><div class="ttdeci">double number_fraction() const</div><div class="ttdoc">Gets the number fraction of the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00089">composition.cpp:89</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a391e899874cd7ef299a3ae1f64c016d2"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a391e899874cd7ef299a3ae1f64c016d2">fourdst::composition::CompositionEntry::m_initialized</a></div><div class="ttdeci">bool m_initialized</div><div class="ttdoc">True if the composition entry has been initialized with a valid species.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00092">composition.h:92</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a3fb3f63a4e5675c6fefb662a8e3e7aa3"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a3fb3f63a4e5675c6fefb662a8e3e7aa3">fourdst::composition::CompositionEntry::setMassFracMode</a></div><div class="ttdeci">bool setMassFracMode(double meanMolarMass)</div><div class="ttdoc">Switches the mode to mass fraction mode.</div><div class="ttdef"><b>Definition</b> <a href="#l00129">composition.cpp:129</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a4d6df43e098e7e2e2d94ff7fb76cb4c2"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a4d6df43e098e7e2e2d94ff7fb76cb4c2">fourdst::composition::CompositionEntry::setMassFraction</a></div><div class="ttdeci">void setMassFraction(double mass_fraction)</div><div class="ttdoc">Sets the mass fraction of the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00113">composition.cpp:113</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a50d18b4c27611fa9314dd756af54c2f0"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a50d18b4c27611fa9314dd756af54c2f0">fourdst::composition::CompositionEntry::symbol</a></div><div class="ttdeci">std::string symbol() const</div><div class="ttdoc">Gets the chemical symbol of the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00068">composition.cpp:68</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a5885a0e33687bceb15b225a00163e9d3"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a5885a0e33687bceb15b225a00163e9d3">fourdst::composition::CompositionEntry::setSpecies</a></div><div class="ttdeci">void setSpecies(const std::string &symbol)</div><div class="ttdoc">Sets the species for the composition entry. This can only be done once.</div><div class="ttdef"><b>Definition</b> <a href="#l00056">composition.cpp:56</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a66cb086719d7f654869bd7b0cee87ffc"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a66cb086719d7f654869bd7b0cee87ffc">fourdst::composition::CompositionEntry::mass_fraction</a></div><div class="ttdeci">double mass_fraction() const</div><div class="ttdoc">Gets the mass fraction of the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00072">composition.cpp:72</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a743042d1998875851150d789817f5473"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a743042d1998875851150d789817f5473">fourdst::composition::CompositionEntry::setNumberFracMode</a></div><div class="ttdeci">bool setNumberFracMode(double totalMoles)</div><div class="ttdoc">Switches the mode to number fraction mode.</div><div class="ttdef"><b>Definition</b> <a href="#l00138">composition.cpp:138</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a79039cbdc76b4401eb2ce44b85467503"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a79039cbdc76b4401eb2ce44b85467503">fourdst::composition::CompositionEntry::m_isotope</a></div><div class="ttdeci">atomic::Species m_isotope</div><div class="ttdoc">The atomic::Species object containing detailed isotope data.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00085">composition.h:85</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_a9ec47cf4b3399128d3836c1b24b031b0"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#a9ec47cf4b3399128d3836c1b24b031b0">fourdst::composition::CompositionEntry::setNumberFraction</a></div><div class="ttdeci">void setNumberFraction(double number_fraction)</div><div class="ttdoc">Sets the number fraction of the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00121">composition.cpp:121</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_ab6619d23e111905d1e3ab16ee822d96c"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#ab6619d23e111905d1e3ab16ee822d96c">fourdst::composition::CompositionEntry::rel_abundance</a></div><div class="ttdeci">double rel_abundance() const</div><div class="ttdoc">Gets the relative abundance of the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00105">composition.cpp:105</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_ac273debdba6a1b3ac0f11698c399d38e"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#ac273debdba6a1b3ac0f11698c399d38e">fourdst::composition::CompositionEntry::m_symbol</a></div><div class="ttdeci">std::string m_symbol</div><div class="ttdoc">The chemical symbol of the species (e.g., "H-1", "Fe-56").</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00084">composition.h:84</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_adc20165bf94e18eea3458003025579ac"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#adc20165bf94e18eea3458003025579ac">fourdst::composition::CompositionEntry::m_massFraction</a></div><div class="ttdeci">double m_massFraction</div><div class="ttdoc">The mass fraction of the species. Valid only if m_massFracMode is true.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00088">composition.h:88</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_composition_entry_html_af4f8d292d18755670a914072e2260dfb"><div class="ttname"><a href="structfourdst_1_1composition_1_1_composition_entry.html#af4f8d292d18755670a914072e2260dfb">fourdst::composition::CompositionEntry::isotope</a></div><div class="ttdeci">atomic::Species isotope() const</div><div class="ttdoc">Gets the isotope data for the species.</div><div class="ttdef"><b>Definition</b> <a href="#l00109">composition.cpp:109</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_global_composition_html"><div class="ttname"><a href="structfourdst_1_1composition_1_1_global_composition.html">fourdst::composition::GlobalComposition</a></div><div class="ttdoc">Represents global properties of a finalized composition.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00069">composition.h:69</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_global_composition_html_a0df6ecfe28d13cbffd0abcbfec9aee41"><div class="ttname"><a href="structfourdst_1_1composition_1_1_global_composition.html#a0df6ecfe28d13cbffd0abcbfec9aee41">fourdst::composition::GlobalComposition::specificNumberDensity</a></div><div class="ttdeci">double specificNumberDensity</div><div class="ttdoc">The specific number density (moles per unit mass, sum of X_i/M_i), where X_i is mass fraction and M_i...</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00070">composition.h:70</a></div></div>
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<div class="ttc" id="astructfourdst_1_1composition_1_1_global_composition_html_a9c35810d965841a755da9ce4644a2f1b"><div class="ttname"><a href="structfourdst_1_1composition_1_1_global_composition.html#a9c35810d965841a755da9ce4644a2f1b">fourdst::composition::GlobalComposition::meanParticleMass</a></div><div class="ttdeci">double meanParticleMass</div><div class="ttdoc">The mean mass per particle (inverse of specific number density). Units: g/mol.</div><div class="ttdef"><b>Definition</b> <a href="composition_8h_source.html#l00071">composition.h:71</a></div></div>
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