<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
<meta http-equiv="X-UA-Compatible" content="IE=9"/>
<title>The Gnome Chemistry Utils: isotope.h Source File</title>
<link href="tabs.css" rel="stylesheet" type="text/css"/>
<script type="text/javascript" src="jquery.js"></script>
<script type="text/javascript" src="dynsections.js"></script>
<link href="doxygen.css" rel="stylesheet" type="text/css" />
</head>
<body>
<div id="top"><!-- do not remove this div, it is closed by doxygen! -->
<div id="titlearea">
<table cellspacing="0" cellpadding="0">
<tbody>
<tr style="height: 56px;">
<td style="padding-left: 0.5em;">
<div id="projectname">The Gnome Chemistry Utils
 <span id="projectnumber">0.14.2</span>
</div>
</td>
</tr>
</tbody>
</table>
</div>
<!-- end header part -->
<!-- Generated by Doxygen 1.8.1.2 -->
<div id="navrow1" class="tabs">
<ul class="tablist">
<li><a href="index.html"><span>Main Page</span></a></li>
<li><a href="namespaces.html"><span>Namespaces</span></a></li>
<li><a href="annotated.html"><span>Classes</span></a></li>
<li class="current"><a href="files.html"><span>Files</span></a></li>
</ul>
</div>
<div id="navrow2" class="tabs2">
<ul class="tablist">
<li><a href="files.html"><span>File List</span></a></li>
<li><a href="globals.html"><span>File Members</span></a></li>
</ul>
</div>
<div id="nav-path" class="navpath">
<ul>
<li class="navelem"><a class="el" href="dir_6719ab1f1f7655efc2fa43f7eb574fd1.html">libs</a></li><li class="navelem"><a class="el" href="dir_a58dfd42f88c935731f32d659aed32ec.html">gcu</a></li> </ul>
</div>
</div><!-- top -->
<div class="header">
<div class="headertitle">
<div class="title">isotope.h</div> </div>
</div><!--header-->
<div class="contents">
<a href="isotope_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">// -*- C++ -*-</span></div>
<div class="line"><a name="l00002"></a><span class="lineno"> 2</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"> * Gnome Chemistry Utils</span></div>
<div class="line"><a name="l00005"></a><span class="lineno"> 5</span> <span class="comment"> * isotope.h</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"> * Copyright (C) 2005-2008 Jean Bréfort <jean.brefort@normalesup.org></span></div>
<div class="line"><a name="l00008"></a><span class="lineno"> 8</span> <span class="comment"> *</span></div>
<div class="line"><a name="l00009"></a><span class="lineno"> 9</span> <span class="comment"> * This program is free software; you can redistribute it and/or</span></div>
<div class="line"><a name="l00010"></a><span class="lineno"> 10</span> <span class="comment"> * modify it under the terms of the GNU General Public License as</span></div>
<div class="line"><a name="l00011"></a><span class="lineno"> 11</span> <span class="comment"> * published by the Free Software Foundation; either version 3 of the</span></div>
<div class="line"><a name="l00012"></a><span class="lineno"> 12</span> <span class="comment"> * License, or (at your option) any later version.</span></div>
<div class="line"><a name="l00013"></a><span class="lineno"> 13</span> <span class="comment"> *</span></div>
<div class="line"><a name="l00014"></a><span class="lineno"> 14</span> <span class="comment"> * This program is distributed in the hope that it will be useful,</span></div>
<div class="line"><a name="l00015"></a><span class="lineno"> 15</span> <span class="comment"> * but WITHOUT ANY WARRANTY; without even the implied warranty of</span></div>
<div class="line"><a name="l00016"></a><span class="lineno"> 16</span> <span class="comment"> * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span></div>
<div class="line"><a name="l00017"></a><span class="lineno"> 17</span> <span class="comment"> * GNU General Public License for more details.</span></div>
<div class="line"><a name="l00018"></a><span class="lineno"> 18</span> <span class="comment"> *</span></div>
<div class="line"><a name="l00019"></a><span class="lineno"> 19</span> <span class="comment"> * You should have received a copy of the GNU General Public License</span></div>
<div class="line"><a name="l00020"></a><span class="lineno"> 20</span> <span class="comment"> * along with this program; if not, write to the Free Software</span></div>
<div class="line"><a name="l00021"></a><span class="lineno"> 21</span> <span class="comment"> * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301</span></div>
<div class="line"><a name="l00022"></a><span class="lineno"> 22</span> <span class="comment"> * USA</span></div>
<div class="line"><a name="l00023"></a><span class="lineno"> 23</span> <span class="comment"> */</span></div>
<div class="line"><a name="l00024"></a><span class="lineno"> 24</span> </div>
<div class="line"><a name="l00025"></a><span class="lineno"> 25</span> <span class="preprocessor">#ifndef GCU_ISOTOPE_H</span></div>
<div class="line"><a name="l00026"></a><span class="lineno"> 26</span> <span class="preprocessor"></span><span class="preprocessor">#define GCU_ISOTOPE_H</span></div>
<div class="line"><a name="l00027"></a><span class="lineno"> 27</span> <span class="preprocessor"></span></div>
<div class="line"><a name="l00028"></a><span class="lineno"> 28</span> <span class="preprocessor">#include <<a class="code" href="chemistry_8h.html">gcu/chemistry.h</a>></span></div>
<div class="line"><a name="l00029"></a><span class="lineno"> 29</span> <span class="preprocessor">#include <<a class="code" href="value_8h.html">gcu/value.h</a>></span></div>
<div class="line"><a name="l00030"></a><span class="lineno"> 30</span> <span class="preprocessor">#include <vector></span></div>
<div class="line"><a name="l00031"></a><span class="lineno"> 31</span> </div>
<div class="line"><a name="l00033"></a><span class="lineno"> 33</span> <span class="keyword">namespace </span>gcu</div>
<div class="line"><a name="l00034"></a><span class="lineno"> 34</span> {</div>
<div class="line"><a name="l00035"></a><span class="lineno"> 35</span> </div>
<div class="line"><a name="l00039"></a><span class="lineno"><a class="code" href="classgcu_1_1Isotope.html"> 39</a></span> <span class="keyword">class </span><a class="code" href="classgcu_1_1Isotope.html">Isotope</a>: <span class="keyword">public</span> <a class="code" href="structGcuIsotope.html">GcuIsotope</a></div>
<div class="line"><a name="l00040"></a><span class="lineno"> 40</span> {</div>
<div class="line"><a name="l00041"></a><span class="lineno"> 41</span> <span class="keyword">public</span>:</div>
<div class="line"><a name="l00046"></a><span class="lineno"> 46</span>  <a class="code" href="classgcu_1_1Isotope.html#acd81f5fa2c43b04b98134345d5074f32">Isotope</a> ();</div>
<div class="line"><a name="l00050"></a><span class="lineno"> 50</span>  <a class="code" href="classgcu_1_1Isotope.html#acdef55f80bc230ce3668a8d1011bcfa7">~Isotope</a> ();</div>
<div class="line"><a name="l00051"></a><span class="lineno"> 51</span> };</div>
<div class="line"><a name="l00052"></a><span class="lineno"> 52</span> </div>
<div class="line"><a name="l00061"></a><span class="lineno"><a class="code" href="classgcu_1_1IsotopicPattern.html"> 61</a></span> <span class="keyword">class </span><a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</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="l00068"></a><span class="lineno"> 68</span>  <a class="code" href="classgcu_1_1IsotopicPattern.html#a62e34589573062f2a9a15d4ec9ba147b">IsotopicPattern</a> ();</div>
<div class="line"><a name="l00074"></a><span class="lineno"> 74</span>  <a class="code" href="classgcu_1_1IsotopicPattern.html#a62e34589573062f2a9a15d4ec9ba147b">IsotopicPattern</a> (<span class="keywordtype">int</span> min, <span class="keywordtype">int</span> max);</div>
<div class="line"><a name="l00075"></a><span class="lineno"> 75</span>  ~<a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> ();</div>
<div class="line"><a name="l00076"></a><span class="lineno"> 76</span> </div>
<div class="line"><a name="l00083"></a><span class="lineno"> 83</span>  <a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> *<a class="code" href="classgcu_1_1IsotopicPattern.html#a5bebf0404173ee6ba5bc1dbea6a23629">Simplify</a> (<span class="keywordtype">void</span>);</div>
<div class="line"><a name="l00089"></a><span class="lineno"> 89</span>  <a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> *<a class="code" href="classgcu_1_1IsotopicPattern.html#a018f28bc6d0f0429655e54a270e97dbe">Multiply</a> (<a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a>& pattern);</div>
<div class="line"><a name="l00095"></a><span class="lineno"> 95</span>  <a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> *<a class="code" href="classgcu_1_1IsotopicPattern.html#ae27dc09dbc6c7387eb269e7b89f96d40">Square</a> (<span class="keywordtype">void</span>);</div>
<div class="line"><a name="l00100"></a><span class="lineno"> 100</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#a22bdb92b05247ee94ccb45610a92c6ba">Copy</a> (<a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a>& pattern);</div>
<div class="line"><a name="l00101"></a><span class="lineno"> 101</span> </div>
<div class="line"><a name="l00109"></a><span class="lineno"> 109</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#a2e6fdfb91b2372f3838ea2aab7238ffa">SetValue</a> (<span class="keywordtype">int</span> A, <span class="keywordtype">double</span> percent);</div>
<div class="line"><a name="l00114"></a><span class="lineno"> 114</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#aed5ce474132328622b693adae969e35a">Normalize</a> ();</div>
<div class="line"><a name="l00118"></a><span class="lineno"> 118</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#ab0e91cd9e45291bd592e1e3623cde51d">Clear</a> ();</div>
<div class="line"><a name="l00122"></a><span class="lineno"><a class="code" href="classgcu_1_1IsotopicPattern.html#a279554ce57e78495618d0cbbaac2dcd1"> 122</a></span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#a279554ce57e78495618d0cbbaac2dcd1">Ref</a> () {ref_count++;}</div>
<div class="line"><a name="l00127"></a><span class="lineno"> 127</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#a303b0ae1158e85498ae45016b718e821">Unref</a> ();</div>
<div class="line"><a name="l00133"></a><span class="lineno"><a class="code" href="classgcu_1_1IsotopicPattern.html#ae37aefd59db85765c96acb1226c8082c"> 133</a></span>  <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#ae37aefd59db85765c96acb1226c8082c">GetMinMass</a> () {<span class="keywordflow">return</span> m_min;}</div>
<div class="line"><a name="l00138"></a><span class="lineno"><a class="code" href="classgcu_1_1IsotopicPattern.html#ac42a3b171943e8866c3183d9eb60bee2"> 138</a></span>  <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#ac42a3b171943e8866c3183d9eb60bee2">GetMonoNuclNb</a> () {<span class="keywordflow">return</span> m_mono;}</div>
<div class="line"><a name="l00143"></a><span class="lineno"><a class="code" href="classgcu_1_1IsotopicPattern.html#ae6ae8531f3542c9f9a1005736881f4e4"> 143</a></span>  <a class="code" href="classgcu_1_1SimpleValue.html">SimpleValue</a> <span class="keyword">const</span> &<a class="code" href="classgcu_1_1IsotopicPattern.html#ae6ae8531f3542c9f9a1005736881f4e4">GetMonoMass</a> () {<span class="keywordflow">return</span> m_mono_mass;}</div>
<div class="line"><a name="l00151"></a><span class="lineno"> 151</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#a09abfa68359014b1e1efa5348127fbcc">SetMonoMass</a> (<a class="code" href="classgcu_1_1SimpleValue.html">SimpleValue</a> mass);</div>
<div class="line"><a name="l00159"></a><span class="lineno"> 159</span>  <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1IsotopicPattern.html#abf8d54eebc7dae33dddd3fcdcac7ce2d">GetValues</a> (<span class="keywordtype">double</span> **values);</div>
<div class="line"><a name="l00160"></a><span class="lineno"> 160</span> </div>
<div class="line"><a name="l00161"></a><span class="lineno"> 161</span> <span class="keyword">private</span>:</div>
<div class="line"><a name="l00162"></a><span class="lineno"> 162</span>  <span class="keywordtype">int</span> m_min, m_max, m_mono;</div>
<div class="line"><a name="l00163"></a><span class="lineno"> 163</span>  <span class="keywordtype">int</span> ref_count;</div>
<div class="line"><a name="l00164"></a><span class="lineno"> 164</span>  std::vector < double > m_values;</div>
<div class="line"><a name="l00165"></a><span class="lineno"> 165</span>  <a class="code" href="classgcu_1_1SimpleValue.html">SimpleValue</a> m_mono_mass;</div>
<div class="line"><a name="l00166"></a><span class="lineno"> 166</span>  <span class="keyword">static</span> <span class="keywordtype">double</span> epsilon;</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="l00169"></a><span class="lineno"> 169</span> }</div>
<div class="line"><a name="l00170"></a><span class="lineno"> 170</span> <span class="preprocessor">#endif // GCU_ISOTOPE_H</span></div>
</div><!-- fragment --></div><!-- contents -->
<!-- start footer part -->
<hr class="footer"/><address class="footer"><small>
Generated on Thu Mar 14 2013 17:34:28 for The Gnome Chemistry Utils by  <a href="http://www.doxygen.org/index.html">
<img class="footer" src="doxygen.png" alt="doxygen"/>
</a> 1.8.1.2
</small></address>
</body>
</html>
