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<li class="navelem"><a class="el" href="dir_e770f0cf77e550adde3f44739ef529fe.html">include</a></li><li class="navelem"><a class="el" href="dir_6a63c4937d4da007e55fff5dcf71e0f8.html">OpenMS</a></li><li class="navelem"><a class="el" href="dir_5f4b1c13d07405f47ee611fa1c92df17.html">CHEMISTRY</a></li><li class="navelem"><a class="el" href="dir_b0236496b069f9a5bb167765bff837cf.html">MASSDECOMPOSITION</a></li><li class="navelem"><a class="el" href="dir_e5ce06617876553ec904e1435a0fb40c.html">IMS</a></li> </ul>
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<div class="title">IMSElement.h</div> </div>
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<a href="IMSElement_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a name="l00001"></a><span class="lineno"> 1</span> <span class="comment">// --------------------------------------------------------------------------</span></div>
<div class="line"><a name="l00002"></a><span class="lineno"> 2</span> <span class="comment">// OpenMS -- Open-Source Mass Spectrometry</span></div>
<div class="line"><a name="l00003"></a><span class="lineno"> 3</span> <span class="comment">// --------------------------------------------------------------------------</span></div>
<div class="line"><a name="l00004"></a><span class="lineno"> 4</span> <span class="comment">// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,</span></div>
<div class="line"><a name="l00005"></a><span class="lineno"> 5</span> <span class="comment">// ETH Zurich, and Freie Universitaet Berlin 2002-2013.</span></div>
<div class="line"><a name="l00006"></a><span class="lineno"> 6</span> <span class="comment">//</span></div>
<div class="line"><a name="l00007"></a><span class="lineno"> 7</span> <span class="comment">// This software is released under a three-clause BSD license:</span></div>
<div class="line"><a name="l00008"></a><span class="lineno"> 8</span> <span class="comment">// * Redistributions of source code must retain the above copyright</span></div>
<div class="line"><a name="l00009"></a><span class="lineno"> 9</span> <span class="comment">// notice, this list of conditions and the following disclaimer.</span></div>
<div class="line"><a name="l00010"></a><span class="lineno"> 10</span> <span class="comment">// * Redistributions in binary form must reproduce the above copyright</span></div>
<div class="line"><a name="l00011"></a><span class="lineno"> 11</span> <span class="comment">// notice, this list of conditions and the following disclaimer in the</span></div>
<div class="line"><a name="l00012"></a><span class="lineno"> 12</span> <span class="comment">// documentation and/or other materials provided with the distribution.</span></div>
<div class="line"><a name="l00013"></a><span class="lineno"> 13</span> <span class="comment">// * Neither the name of any author or any participating institution</span></div>
<div class="line"><a name="l00014"></a><span class="lineno"> 14</span> <span class="comment">// may be used to endorse or promote products derived from this software</span></div>
<div class="line"><a name="l00015"></a><span class="lineno"> 15</span> <span class="comment">// without specific prior written permission.</span></div>
<div class="line"><a name="l00016"></a><span class="lineno"> 16</span> <span class="comment">// For a full list of authors, refer to the file AUTHORS.</span></div>
<div class="line"><a name="l00017"></a><span class="lineno"> 17</span> <span class="comment">// --------------------------------------------------------------------------</span></div>
<div class="line"><a name="l00018"></a><span class="lineno"> 18</span> <span class="comment">// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"</span></div>
<div class="line"><a name="l00019"></a><span class="lineno"> 19</span> <span class="comment">// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE</span></div>
<div class="line"><a name="l00020"></a><span class="lineno"> 20</span> <span class="comment">// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE</span></div>
<div class="line"><a name="l00021"></a><span class="lineno"> 21</span> <span class="comment">// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING</span></div>
<div class="line"><a name="l00022"></a><span class="lineno"> 22</span> <span class="comment">// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,</span></div>
<div class="line"><a name="l00023"></a><span class="lineno"> 23</span> <span class="comment">// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,</span></div>
<div class="line"><a name="l00024"></a><span class="lineno"> 24</span> <span class="comment">// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;</span></div>
<div class="line"><a name="l00025"></a><span class="lineno"> 25</span> <span class="comment">// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,</span></div>
<div class="line"><a name="l00026"></a><span class="lineno"> 26</span> <span class="comment">// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR</span></div>
<div class="line"><a name="l00027"></a><span class="lineno"> 27</span> <span class="comment">// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF</span></div>
<div class="line"><a name="l00028"></a><span class="lineno"> 28</span> <span class="comment">// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.</span></div>
<div class="line"><a name="l00029"></a><span class="lineno"> 29</span> <span class="comment">//</span></div>
<div class="line"><a name="l00030"></a><span class="lineno"> 30</span> <span class="comment">// --------------------------------------------------------------------------</span></div>
<div class="line"><a name="l00031"></a><span class="lineno"> 31</span> <span class="comment">// $Maintainer: Stephan Aiche $</span></div>
<div class="line"><a name="l00032"></a><span class="lineno"> 32</span> <span class="comment">// $Authors: Anton Pervukhin <Anton.Pervukhin@CeBiTec.Uni-Bielefeld.DE> $</span></div>
<div class="line"><a name="l00033"></a><span class="lineno"> 33</span> <span class="comment">// --------------------------------------------------------------------------</span></div>
<div class="line"><a name="l00034"></a><span class="lineno"> 34</span> <span class="comment">//</span></div>
<div class="line"><a name="l00035"></a><span class="lineno"> 35</span> </div>
<div class="line"><a name="l00036"></a><span class="lineno"> 36</span> <span class="preprocessor">#ifndef OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSELEMENT_H</span></div>
<div class="line"><a name="l00037"></a><span class="lineno"> 37</span> <span class="preprocessor"></span><span class="preprocessor">#define OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSELEMENT_H</span></div>
<div class="line"><a name="l00038"></a><span class="lineno"> 38</span> <span class="preprocessor"></span></div>
<div class="line"><a name="l00039"></a><span class="lineno"> 39</span> <span class="preprocessor">#include <string></span></div>
<div class="line"><a name="l00040"></a><span class="lineno"> 40</span> <span class="preprocessor">#include <ostream></span></div>
<div class="line"><a name="l00041"></a><span class="lineno"> 41</span> <span class="preprocessor">#include <iostream></span></div>
<div class="line"><a name="l00042"></a><span class="lineno"> 42</span> </div>
<div class="line"><a name="l00043"></a><span class="lineno"> 43</span> <span class="preprocessor">#include <<a class="code" href="IMSIsotopeDistribution_8h.html">OpenMS/CHEMISTRY/MASSDECOMPOSITION/IMS/IMSIsotopeDistribution.h</a>></span></div>
<div class="line"><a name="l00044"></a><span class="lineno"> 44</span> </div>
<div class="line"><a name="l00045"></a><span class="lineno"> 45</span> <span class="keyword">namespace </span>OpenMS</div>
<div class="line"><a name="l00046"></a><span class="lineno"> 46</span> {</div>
<div class="line"><a name="l00047"></a><span class="lineno"> 47</span>  <span class="keyword">namespace </span>ims</div>
<div class="line"><a name="l00048"></a><span class="lineno"> 48</span>  {</div>
<div class="line"><a name="l00049"></a><span class="lineno"> 49</span> </div>
<div class="line"><a name="l00061"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html"> 61</a></span>  <span class="keyword">class </span>OPENMS_DLLAPI <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a></div>
<div class="line"><a name="l00062"></a><span class="lineno"> 62</span>  {</div>
<div class="line"><a name="l00063"></a><span class="lineno"> 63</span> <span class="keyword">public</span>:</div>
<div class="line"><a name="l00065"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15"> 65</a></span>  <span class="keyword">typedef</span> std::string <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a>;</div>
<div class="line"><a name="l00066"></a><span class="lineno"> 66</span> </div>
<div class="line"><a name="l00068"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#ad2132f0b790db53feb5b3439d7d23103"> 68</a></span>  <span class="keyword">typedef</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html">IMSIsotopeDistribution</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#ad2132f0b790db53feb5b3439d7d23103">isotopes_type</a>;</div>
<div class="line"><a name="l00069"></a><span class="lineno"> 69</span> </div>
<div class="line"><a name="l00071"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a00fe0f71da99c500f4fff61c50279891"> 71</a></span>  <span class="keyword">typedef</span> <a class="code" href="classdouble.html">isotopes_type::mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a00fe0f71da99c500f4fff61c50279891">mass_type</a>;</div>
<div class="line"><a name="l00072"></a><span class="lineno"> 72</span> </div>
<div class="line"><a name="l00074"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a6b95520d3ad3dccb41fa35e42082b94d"> 74</a></span>  <span class="keyword">typedef</span> <a class="code" href="classunsigned_01int.html">isotopes_type::nominal_mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a6b95520d3ad3dccb41fa35e42082b94d">nominal_mass_type</a>;</div>
<div class="line"><a name="l00075"></a><span class="lineno"> 75</span> </div>
<div class="line"><a name="l00077"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a2024551e49c318ee888ef5940c45e4ab"> 77</a></span>  <span class="keyword">typedef</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html#a8219d7da3bb5f39a2d999576c82b4d1b">isotopes_type::size_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a2024551e49c318ee888ef5940c45e4ab">size_type</a>;</div>
<div class="line"><a name="l00078"></a><span class="lineno"> 78</span> </div>
<div class="line"><a name="l00080"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#ae229daaef6ec697df27e72e2826c82cd"> 80</a></span>  <span class="keyword">static</span> <span class="keyword">const</span> <a class="code" href="classdouble.html">mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#ae229daaef6ec697df27e72e2826c82cd">ELECTRON_MASS_IN_U</a>;</div>
<div class="line"><a name="l00081"></a><span class="lineno"> 81</span> </div>
<div class="line"><a name="l00083"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a6926ef603c1c0e6fb45361648ee436bb"> 83</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a6926ef603c1c0e6fb45361648ee436bb">IMSElement</a>()</div>
<div class="line"><a name="l00084"></a><span class="lineno"> 84</span>  {}</div>
<div class="line"><a name="l00085"></a><span class="lineno"> 85</span> </div>
<div class="line"><a name="l00087"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#aafac65c2074892aa9824d86d3ae6488f"> 87</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#aafac65c2074892aa9824d86d3ae6488f">IMSElement</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a> & element) :</div>
<div class="line"><a name="l00088"></a><span class="lineno"> 88</span>  name_(element.name_),</div>
<div class="line"><a name="l00089"></a><span class="lineno"> 89</span>  sequence_(element.sequence_),</div>
<div class="line"><a name="l00090"></a><span class="lineno"> 90</span>  isotopes_(element.isotopes_)</div>
<div class="line"><a name="l00091"></a><span class="lineno"> 91</span>  {}</div>
<div class="line"><a name="l00092"></a><span class="lineno"> 92</span> </div>
<div class="line"><a name="l00094"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a0c664154b87e1c464a3d813fd125d5eb"> 94</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a0c664154b87e1c464a3d813fd125d5eb">IMSElement</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & name,</div>
<div class="line"><a name="l00095"></a><span class="lineno"> 95</span>  <span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html">isotopes_type</a> & isotopes) :</div>
<div class="line"><a name="l00096"></a><span class="lineno"> 96</span>  name_(name),</div>
<div class="line"><a name="l00097"></a><span class="lineno"> 97</span>  sequence_(name),</div>
<div class="line"><a name="l00098"></a><span class="lineno"> 98</span>  isotopes_(isotopes)</div>
<div class="line"><a name="l00099"></a><span class="lineno"> 99</span>  {}</div>
<div class="line"><a name="l00100"></a><span class="lineno"> 100</span> </div>
<div class="line"><a name="l00102"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a8933e0b84bb79d69cca5401583f1f3b1"> 102</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a8933e0b84bb79d69cca5401583f1f3b1">IMSElement</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & name,</div>
<div class="line"><a name="l00103"></a><span class="lineno"> 103</span>  <a class="code" href="classdouble.html">mass_type</a> mass) :</div>
<div class="line"><a name="l00104"></a><span class="lineno"> 104</span>  name_(name),</div>
<div class="line"><a name="l00105"></a><span class="lineno"> 105</span>  sequence_(name),</div>
<div class="line"><a name="l00106"></a><span class="lineno"> 106</span>  isotopes_(mass)</div>
<div class="line"><a name="l00107"></a><span class="lineno"> 107</span>  {}</div>
<div class="line"><a name="l00108"></a><span class="lineno"> 108</span> </div>
<div class="line"><a name="l00110"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a0af64b1fcbe65cd21fe27cdbca62fec7"> 110</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a0af64b1fcbe65cd21fe27cdbca62fec7">IMSElement</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & name,</div>
<div class="line"><a name="l00111"></a><span class="lineno"> 111</span>  <a class="code" href="classunsigned_01int.html">nominal_mass_type</a> nominal_mass = 0) :</div>
<div class="line"><a name="l00112"></a><span class="lineno"> 112</span>  name_(name),</div>
<div class="line"><a name="l00113"></a><span class="lineno"> 113</span>  sequence_(name),</div>
<div class="line"><a name="l00114"></a><span class="lineno"> 114</span>  isotopes_(nominal_mass)</div>
<div class="line"><a name="l00115"></a><span class="lineno"> 115</span>  {}</div>
<div class="line"><a name="l00116"></a><span class="lineno"> 116</span> </div>
<div class="line"><a name="l00123"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a3d861581edd7341ce25496c2a9214f54"> 123</a></span>  <span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a3d861581edd7341ce25496c2a9214f54">getName</a>()<span class="keyword"> const</span></div>
<div class="line"><a name="l00124"></a><span class="lineno"> 124</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00125"></a><span class="lineno"> 125</span>  <span class="keywordflow">return</span> name_;</div>
<div class="line"><a name="l00126"></a><span class="lineno"> 126</span>  }</div>
<div class="line"><a name="l00127"></a><span class="lineno"> 127</span> </div>
<div class="line"><a name="l00134"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a1f35512ce318c3f95f80271d07ab499e"> 134</a></span>  <span class="keywordtype">void</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a1f35512ce318c3f95f80271d07ab499e">setName</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & name)</div>
<div class="line"><a name="l00135"></a><span class="lineno"> 135</span>  {</div>
<div class="line"><a name="l00136"></a><span class="lineno"> 136</span>  this->name_ = name;</div>
<div class="line"><a name="l00137"></a><span class="lineno"> 137</span>  }</div>
<div class="line"><a name="l00138"></a><span class="lineno"> 138</span> </div>
<div class="line"><a name="l00144"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a0ac4b7d31750fd906ac2a96ecdfab450"> 144</a></span>  <span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a0ac4b7d31750fd906ac2a96ecdfab450">getSequence</a>()<span class="keyword"> const</span></div>
<div class="line"><a name="l00145"></a><span class="lineno"> 145</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00146"></a><span class="lineno"> 146</span>  <span class="keywordflow">return</span> sequence_;</div>
<div class="line"><a name="l00147"></a><span class="lineno"> 147</span>  }</div>
<div class="line"><a name="l00148"></a><span class="lineno"> 148</span> </div>
<div class="line"><a name="l00154"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a716829d19f9485714fe6b6bc3525641a"> 154</a></span>  <span class="keywordtype">void</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a716829d19f9485714fe6b6bc3525641a">setSequence</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> & sequence)</div>
<div class="line"><a name="l00155"></a><span class="lineno"> 155</span>  {</div>
<div class="line"><a name="l00156"></a><span class="lineno"> 156</span>  this->sequence_ = sequence;</div>
<div class="line"><a name="l00157"></a><span class="lineno"> 157</span>  }</div>
<div class="line"><a name="l00158"></a><span class="lineno"> 158</span> </div>
<div class="line"><a name="l00164"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#afe27112418634d174f6459bbbd974674"> 164</a></span>  <a class="code" href="classunsigned_01int.html">nominal_mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#afe27112418634d174f6459bbbd974674">getNominalMass</a>()<span class="keyword"> const</span></div>
<div class="line"><a name="l00165"></a><span class="lineno"> 165</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00166"></a><span class="lineno"> 166</span>  <span class="keywordflow">return</span> isotopes_.getNominalMass();</div>
<div class="line"><a name="l00167"></a><span class="lineno"> 167</span>  }</div>
<div class="line"><a name="l00168"></a><span class="lineno"> 168</span> </div>
<div class="line"><a name="l00175"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a18d034a9108085fffb08d9c248ec6bbe"> 175</a></span>  <a class="code" href="classdouble.html">mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a18d034a9108085fffb08d9c248ec6bbe">getMass</a>(<a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a2024551e49c318ee888ef5940c45e4ab">size_type</a> index = 0)<span class="keyword"> const</span></div>
<div class="line"><a name="l00176"></a><span class="lineno"> 176</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00177"></a><span class="lineno"> 177</span>  <span class="keywordflow">return</span> isotopes_.getMass(index);</div>
<div class="line"><a name="l00178"></a><span class="lineno"> 178</span>  }</div>
<div class="line"><a name="l00179"></a><span class="lineno"> 179</span> </div>
<div class="line"><a name="l00185"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a788d50162ec701dec19fa21c14b552ef"> 185</a></span>  <a class="code" href="classdouble.html">mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a788d50162ec701dec19fa21c14b552ef">getAverageMass</a>()<span class="keyword"> const</span></div>
<div class="line"><a name="l00186"></a><span class="lineno"> 186</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00187"></a><span class="lineno"> 187</span>  <span class="keywordflow">return</span> isotopes_.getAverageMass();</div>
<div class="line"><a name="l00188"></a><span class="lineno"> 188</span>  }</div>
<div class="line"><a name="l00189"></a><span class="lineno"> 189</span> </div>
<div class="line"><a name="l00196"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a0d1a6bdf33e0851b32ab81445ba1b1c9"> 196</a></span>  <a class="code" href="classdouble.html">mass_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a0d1a6bdf33e0851b32ab81445ba1b1c9">getIonMass</a>(<span class="keywordtype">int</span> electrons_number = 1)<span class="keyword"> const</span></div>
<div class="line"><a name="l00197"></a><span class="lineno"> 197</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00198"></a><span class="lineno"> 198</span>  <span class="keywordflow">return</span> this->getMass() - electrons_number * ELECTRON_MASS_IN_U;</div>
<div class="line"><a name="l00199"></a><span class="lineno"> 199</span>  }</div>
<div class="line"><a name="l00200"></a><span class="lineno"> 200</span> </div>
<div class="line"><a name="l00206"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a83cbc0d82f89ade833bd12de9e8b19ef"> 206</a></span>  <span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html">IMSIsotopeDistribution</a> & <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a83cbc0d82f89ade833bd12de9e8b19ef">getIsotopeDistribution</a>()<span class="keyword"> const</span></div>
<div class="line"><a name="l00207"></a><span class="lineno"> 207</span> <span class="keyword"> </span>{</div>
<div class="line"><a name="l00208"></a><span class="lineno"> 208</span>  <span class="keywordflow">return</span> isotopes_;</div>
<div class="line"><a name="l00209"></a><span class="lineno"> 209</span>  }</div>
<div class="line"><a name="l00210"></a><span class="lineno"> 210</span> </div>
<div class="line"><a name="l00216"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a5670f97b5fcbebf0f2b0f8dbb2724cdb"> 216</a></span>  <span class="keywordtype">void</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a5670f97b5fcbebf0f2b0f8dbb2724cdb">setIsotopeDistribution</a>(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html">IMSIsotopeDistribution</a> & isotopes)</div>
<div class="line"><a name="l00217"></a><span class="lineno"> 217</span>  {</div>
<div class="line"><a name="l00218"></a><span class="lineno"> 218</span>  this->isotopes_ = isotopes;</div>
<div class="line"><a name="l00219"></a><span class="lineno"> 219</span>  }</div>
<div class="line"><a name="l00220"></a><span class="lineno"> 220</span> </div>
<div class="line"><a name="l00227"></a><span class="lineno"> 227</span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a> & operator=(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a> & element);</div>
<div class="line"><a name="l00228"></a><span class="lineno"> 228</span> </div>
<div class="line"><a name="l00236"></a><span class="lineno"> 236</span>  <span class="keywordtype">bool</span> operator==(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a> & element) <span class="keyword">const</span>;</div>
<div class="line"><a name="l00237"></a><span class="lineno"> 237</span> </div>
<div class="line"><a name="l00245"></a><span class="lineno"> 245</span>  <span class="keywordtype">bool</span> operator!=(<span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a> & element) <span class="keyword">const</span>;</div>
<div class="line"><a name="l00246"></a><span class="lineno"> 246</span> </div>
<div class="line"><a name="l00248"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a9c1f7f3c6af2ca587c46ca223ed63775"> 248</a></span>  <span class="keyword">virtual</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a9c1f7f3c6af2ca587c46ca223ed63775">~IMSElement</a>() {}</div>
<div class="line"><a name="l00249"></a><span class="lineno"> 249</span> </div>
<div class="line"><a name="l00250"></a><span class="lineno"> 250</span> <span class="keyword">private</span>:</div>
<div class="line"><a name="l00252"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#a5b4b3abc8b62beea07ccf15d51429b1a"> 252</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a5b4b3abc8b62beea07ccf15d51429b1a">name_</a>;</div>
<div class="line"><a name="l00253"></a><span class="lineno"> 253</span> </div>
<div class="line"><a name="l00255"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#ac6f478a74c4636af6a2f34d0aaa54f81"> 255</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">name_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#ac6f478a74c4636af6a2f34d0aaa54f81">sequence_</a>;</div>
<div class="line"><a name="l00256"></a><span class="lineno"> 256</span> </div>
<div class="line"><a name="l00258"></a><span class="lineno"><a class="line" href="classOpenMS_1_1ims_1_1IMSElement.html#ae5a86ec8e0379d8eb19b10771a30e06c"> 258</a></span>  <a class="code" href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html">isotopes_type</a> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html#ae5a86ec8e0379d8eb19b10771a30e06c">isotopes_</a>;</div>
<div class="line"><a name="l00259"></a><span class="lineno"> 259</span>  };</div>
<div class="line"><a name="l00260"></a><span class="lineno"> 260</span> </div>
<div class="line"><a name="l00267"></a><span class="lineno"> 267</span>  OPENMS_DLLAPI std::ostream & <a class="code" href="namespaceOpenMS_1_1ims.html#a98ad29ea6eda375e52432d546bdd9a48">operator<<</a>(std::ostream & os, <span class="keyword">const</span> <a class="code" href="classOpenMS_1_1ims_1_1IMSElement.html">IMSElement</a> & element);</div>
<div class="line"><a name="l00268"></a><span class="lineno"> 268</span> </div>
<div class="line"><a name="l00269"></a><span class="lineno"> 269</span>  } <span class="comment">// namespace ims</span></div>
<div class="line"><a name="l00270"></a><span class="lineno"> 270</span> } <span class="comment">// namespace OpenMS</span></div>
<div class="line"><a name="l00271"></a><span class="lineno"> 271</span> </div>
<div class="line"><a name="l00272"></a><span class="lineno"> 272</span> <span class="preprocessor">#endif // OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_ELEMENT_H</span></div>
<div class="ttc" id="classunsigned_01int_html"><div class="ttname"><a href="classunsigned_01int.html">unsigned int</a></div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a8933e0b84bb79d69cca5401583f1f3b1"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a8933e0b84bb79d69cca5401583f1f3b1">OpenMS::ims::IMSElement::IMSElement</a></div><div class="ttdeci">IMSElement(const name_type &name, mass_type mass)</div><div class="ttdoc">Constructor with name and mass of single isotope. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:102</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a83cbc0d82f89ade833bd12de9e8b19ef"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a83cbc0d82f89ade833bd12de9e8b19ef">OpenMS::ims::IMSElement::getIsotopeDistribution</a></div><div class="ttdeci">const IMSIsotopeDistribution & getIsotopeDistribution() const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:206</div></div>
<div class="ttc" id="IMSIsotopeDistribution_8h_html"><div class="ttname"><a href="IMSIsotopeDistribution_8h.html">IMSIsotopeDistribution.h</a></div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a9c1f7f3c6af2ca587c46ca223ed63775"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a9c1f7f3c6af2ca587c46ca223ed63775">OpenMS::ims::IMSElement::~IMSElement</a></div><div class="ttdeci">virtual ~IMSElement()</div><div class="ttdoc">Default destructor. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:248</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_ae5a86ec8e0379d8eb19b10771a30e06c"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#ae5a86ec8e0379d8eb19b10771a30e06c">OpenMS::ims::IMSElement::isotopes_</a></div><div class="ttdeci">isotopes_type isotopes_</div><div class="ttdoc">Element&#39;s isotope distribution. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:258</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a5670f97b5fcbebf0f2b0f8dbb2724cdb"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a5670f97b5fcbebf0f2b0f8dbb2724cdb">OpenMS::ims::IMSElement::setIsotopeDistribution</a></div><div class="ttdeci">void setIsotopeDistribution(const IMSIsotopeDistribution &isotopes)</div><div class="ttdef"><b>Definition:</b> IMSElement.h:216</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a18d034a9108085fffb08d9c248ec6bbe"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a18d034a9108085fffb08d9c248ec6bbe">OpenMS::ims::IMSElement::getMass</a></div><div class="ttdeci">mass_type getMass(size_type index=0) const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:175</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a0ac4b7d31750fd906ac2a96ecdfab450"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a0ac4b7d31750fd906ac2a96ecdfab450">OpenMS::ims::IMSElement::getSequence</a></div><div class="ttdeci">const name_type & getSequence() const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:144</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a0af64b1fcbe65cd21fe27cdbca62fec7"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a0af64b1fcbe65cd21fe27cdbca62fec7">OpenMS::ims::IMSElement::IMSElement</a></div><div class="ttdeci">IMSElement(const name_type &name, nominal_mass_type nominal_mass=0)</div><div class="ttdoc">Constructor with name and nominal mass. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:110</div></div>
<div class="ttc" id="classdouble_html"><div class="ttname"><a href="classdouble.html">double</a></div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a3d861581edd7341ce25496c2a9214f54"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a3d861581edd7341ce25496c2a9214f54">OpenMS::ims::IMSElement::getName</a></div><div class="ttdeci">const name_type & getName() const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:123</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a0c664154b87e1c464a3d813fd125d5eb"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a0c664154b87e1c464a3d813fd125d5eb">OpenMS::ims::IMSElement::IMSElement</a></div><div class="ttdeci">IMSElement(const name_type &name, const isotopes_type &isotopes)</div><div class="ttdoc">Constructor with name and isotope distribution. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:94</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSIsotopeDistribution_html"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html">OpenMS::ims::IMSIsotopeDistribution</a></div><div class="ttdoc">Represents a distribution of isotopes restricted to the first K elements. </div><div class="ttdef"><b>Definition:</b> IMSIsotopeDistribution.h:88</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a5b4b3abc8b62beea07ccf15d51429b1a"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a5b4b3abc8b62beea07ccf15d51429b1a">OpenMS::ims::IMSElement::name_</a></div><div class="ttdeci">name_type name_</div><div class="ttdoc">Element&#39;s name. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:252</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_ae229daaef6ec697df27e72e2826c82cd"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#ae229daaef6ec697df27e72e2826c82cd">OpenMS::ims::IMSElement::ELECTRON_MASS_IN_U</a></div><div class="ttdeci">static const mass_type ELECTRON_MASS_IN_U</div><div class="ttdoc">Mass of electron. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:80</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a0d1a6bdf33e0851b32ab81445ba1b1c9"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a0d1a6bdf33e0851b32ab81445ba1b1c9">OpenMS::ims::IMSElement::getIonMass</a></div><div class="ttdeci">mass_type getIonMass(int electrons_number=1) const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:196</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSIsotopeDistribution_html_a8219d7da3bb5f39a2d999576c82b4d1b"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSIsotopeDistribution.html#a8219d7da3bb5f39a2d999576c82b4d1b">OpenMS::ims::IMSIsotopeDistribution::size_type</a></div><div class="ttdeci">peaks_container::size_type size_type</div><div class="ttdoc">Type of peaks container&#39;s size. </div><div class="ttdef"><b>Definition:</b> IMSIsotopeDistribution.h:130</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html">OpenMS::ims::IMSElement</a></div><div class="ttdoc">Represents a chemical atom with name and isotope distribution. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:61</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_ac6f478a74c4636af6a2f34d0aaa54f81"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#ac6f478a74c4636af6a2f34d0aaa54f81">OpenMS::ims::IMSElement::sequence_</a></div><div class="ttdeci">name_type sequence_</div><div class="ttdoc">Element&#39;s sequence. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:255</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_aafac65c2074892aa9824d86d3ae6488f"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#aafac65c2074892aa9824d86d3ae6488f">OpenMS::ims::IMSElement::IMSElement</a></div><div class="ttdeci">IMSElement(const IMSElement &element)</div><div class="ttdoc">Copy constructor. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:87</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a00fe0f71da99c500f4fff61c50279891"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a00fe0f71da99c500f4fff61c50279891">OpenMS::ims::IMSElement::mass_type</a></div><div class="ttdeci">isotopes_type::mass_type mass_type</div><div class="ttdoc">Type of isotope mass. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:71</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a788d50162ec701dec19fa21c14b552ef"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a788d50162ec701dec19fa21c14b552ef">OpenMS::ims::IMSElement::getAverageMass</a></div><div class="ttdeci">mass_type getAverageMass() const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:185</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a716829d19f9485714fe6b6bc3525641a"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a716829d19f9485714fe6b6bc3525641a">OpenMS::ims::IMSElement::setSequence</a></div><div class="ttdeci">void setSequence(const name_type &sequence)</div><div class="ttdef"><b>Definition:</b> IMSElement.h:154</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_ad2132f0b790db53feb5b3439d7d23103"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#ad2132f0b790db53feb5b3439d7d23103">OpenMS::ims::IMSElement::isotopes_type</a></div><div class="ttdeci">IMSIsotopeDistribution isotopes_type</div><div class="ttdoc">Type of element&#39;s isotope distribution. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:68</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_afe27112418634d174f6459bbbd974674"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#afe27112418634d174f6459bbbd974674">OpenMS::ims::IMSElement::getNominalMass</a></div><div class="ttdeci">nominal_mass_type getNominalMass() const </div><div class="ttdef"><b>Definition:</b> IMSElement.h:164</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a6926ef603c1c0e6fb45361648ee436bb"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a6926ef603c1c0e6fb45361648ee436bb">OpenMS::ims::IMSElement::IMSElement</a></div><div class="ttdeci">IMSElement()</div><div class="ttdoc">Empty constructor. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:83</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a2024551e49c318ee888ef5940c45e4ab"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a2024551e49c318ee888ef5940c45e4ab">OpenMS::ims::IMSElement::size_type</a></div><div class="ttdeci">isotopes_type::size_type size_type</div><div class="ttdoc">Type of isotopes size. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:77</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a7b55979d7c1329d2bb62cd54d3d59b15"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a7b55979d7c1329d2bb62cd54d3d59b15">OpenMS::ims::IMSElement::name_type</a></div><div class="ttdeci">std::string name_type</div><div class="ttdoc">Type of element&#39;s name. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:65</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a6b95520d3ad3dccb41fa35e42082b94d"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a6b95520d3ad3dccb41fa35e42082b94d">OpenMS::ims::IMSElement::nominal_mass_type</a></div><div class="ttdeci">isotopes_type::nominal_mass_type nominal_mass_type</div><div class="ttdoc">Type of distribution nominal mass. </div><div class="ttdef"><b>Definition:</b> IMSElement.h:74</div></div>
<div class="ttc" id="namespaceOpenMS_1_1ims_html_a98ad29ea6eda375e52432d546bdd9a48"><div class="ttname"><a href="namespaceOpenMS_1_1ims.html#a98ad29ea6eda375e52432d546bdd9a48">OpenMS::ims::operator<<</a></div><div class="ttdeci">std::ostream & operator<<(std::ostream &os, const IMSAlphabet &alphabet)</div></div>
<div class="ttc" id="classOpenMS_1_1ims_1_1IMSElement_html_a1f35512ce318c3f95f80271d07ab499e"><div class="ttname"><a href="classOpenMS_1_1ims_1_1IMSElement.html#a1f35512ce318c3f95f80271d07ab499e">OpenMS::ims::IMSElement::setName</a></div><div class="ttdeci">void setName(const name_type &name)</div><div class="ttdef"><b>Definition:</b> IMSElement.h:134</div></div>
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<TD><font color="#c0c0c0">OpenMS / TOPP release 1.11.1</font></TD>
<TD align="right"><font color="#c0c0c0">Documentation generated on Thu Nov 14 2013 11:19:15 using doxygen 1.8.5</font></TD>
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