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gnome-chemistry-utils-devel-0.10.8-3mdv2010.0.i586.rpm

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<h1>gcu/molecule.h</h1><a href="gcu_2molecule_8h.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">// -*- C++ -*-</span>
<a name="l00002"></a>00002 
<a name="l00003"></a>00003 <span class="comment">/* </span>
<a name="l00004"></a>00004 <span class="comment"> * Gnome Chemistry Utils</span>
<a name="l00005"></a>00005 <span class="comment"> * libs/gcu/molecule.h </span>
<a name="l00006"></a>00006 <span class="comment"> *</span>
<a name="l00007"></a>00007 <span class="comment"> * Copyright (C) 2001-2008 Jean Bréfort &lt;jean.brefort@normalesup.org&gt;</span>
<a name="l00008"></a>00008 <span class="comment"> *</span>
<a name="l00009"></a>00009 <span class="comment"> * This program is free software; you can redistribute it and/or </span>
<a name="l00010"></a>00010 <span class="comment"> * modify it under the terms of the GNU General Public License as </span>
<a name="l00011"></a>00011 <span class="comment"> * published by the Free Software Foundation; either version 2 of the</span>
<a name="l00012"></a>00012 <span class="comment"> * License, or (at your option) any later version.</span>
<a name="l00013"></a>00013 <span class="comment"> *</span>
<a name="l00014"></a>00014 <span class="comment"> * This program is distributed in the hope that it will be useful,</span>
<a name="l00015"></a>00015 <span class="comment"> * but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00016"></a>00016 <span class="comment"> * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</span>
<a name="l00017"></a>00017 <span class="comment"> * GNU General Public License for more details.</span>
<a name="l00018"></a>00018 <span class="comment"> *</span>
<a name="l00019"></a>00019 <span class="comment"> * You should have received a copy of the GNU General Public License</span>
<a name="l00020"></a>00020 <span class="comment"> * along with this program; if not, write to the Free Software</span>
<a name="l00021"></a>00021 <span class="comment"> * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301</span>
<a name="l00022"></a>00022 <span class="comment"> * USA</span>
<a name="l00023"></a>00023 <span class="comment"> */</span>
<a name="l00024"></a>00024 
<a name="l00025"></a>00025 <span class="preprocessor">#ifndef GCU_MOLECULE_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#define GCU_MOLECULE_H</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span>
<a name="l00028"></a>00028 <span class="preprocessor">#include &quot;<a class="code" href="object_8h.html">object.h</a>&quot;</span>
<a name="l00029"></a>00029 
<a name="l00031"></a>00031 <span class="keyword">namespace </span>gcu {
<a name="l00032"></a>00032 
<a name="l00033"></a>00033 <span class="keyword">class </span>Atom;
<a name="l00034"></a>00034 <span class="keyword">class </span>Bond;
<a name="l00035"></a>00035 <span class="keyword">class </span>Chain;
<a name="l00036"></a>00036 <span class="keyword">class </span>Cycle;
<a name="l00037"></a>00037 <span class="keyword">class </span>Formula;
<a name="l00038"></a>00038 
<a name="l00042"></a><a class="code" href="classgcu_1_1Molecule.html">00042</a> <span class="keyword">class </span><a class="code" href="classgcu_1_1Molecule.html">Molecule</a>: <span class="keyword">public</span> <a class="code" href="classgcu_1_1Object.html">Object</a>
<a name="l00043"></a>00043 {
<a name="l00044"></a>00044 <span class="keyword">public</span>:
<a name="l00051"></a>00051         <a class="code" href="classgcu_1_1Molecule.html#ab8ac57bf99fc726a3605809ed436cadf">Molecule</a> (<a class="code" href="namespacegcu.html#a4a6abffbefdd6abf047dca4e63b0bac5">TypeId</a> Type = MoleculeType);
<a name="l00058"></a>00058         <a class="code" href="classgcu_1_1Molecule.html#ab8ac57bf99fc726a3605809ed436cadf">Molecule</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom);
<a name="l00062"></a>00062         <span class="keyword">virtual</span> <a class="code" href="classgcu_1_1Molecule.html#a27d96d88547230d32ea7f8bfc6601742">~Molecule</a> ();
<a name="l00063"></a>00063 
<a name="l00069"></a>00069         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Molecule.html#ab9ec078566194173ab67d60074b6b245">AddChild</a> (<a class="code" href="classgcu_1_1Object.html">Object</a>* <span class="keywordtype">object</span>);
<a name="l00075"></a>00075         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Molecule.html#a2f277cc2b9f40b2ece88df56c1fe5c95">AddAtom</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom);
<a name="l00081"></a>00081         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Molecule.html#a30a68fe89c3c1f81497ec1498acc1012">AddBond</a> (<a class="code" href="classgcu_1_1Bond.html">Bond</a>* pBond);
<a name="l00087"></a>00087         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Molecule.html#aff43b05c6f575fefda0c13a181181379">Remove</a> (<a class="code" href="classgcu_1_1Object.html">gcu::Object</a>* pObject);
<a name="l00093"></a>00093         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Molecule.html#abb8dc72dc84a7c22a553425f0c447195">UpdateCycles</a> (<a class="code" href="classgcu_1_1Bond.html">Bond</a>* pBond);
<a name="l00097"></a>00097         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Molecule.html#abb8dc72dc84a7c22a553425f0c447195">UpdateCycles</a> ();
<a name="l00103"></a>00103         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Molecule.html#a8e2afa9634a94587b3fc6bb01da41784">operator== </a>(<a class="code" href="classgcu_1_1Molecule.html">Molecule</a> <span class="keyword">const</span>&amp; molecule) <span class="keyword">const</span>;
<a name="l00107"></a><a class="code" href="classgcu_1_1Molecule.html#a6ad0da2f365b11e8693fae4d24b45030">00107</a>         <span class="keyword">virtual</span> <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Molecule.html#a6ad0da2f365b11e8693fae4d24b45030">GetAtomsNumber</a> ()<span class="keyword"> const </span>{<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1Molecule.html#adcad89ca2f5c358068b466a99ce9a7cd">m_Atoms</a>.size ();}
<a name="l00118"></a>00118         <span class="keyword">static</span> <a class="code" href="classgcu_1_1Molecule.html">Molecule</a> *<a class="code" href="classgcu_1_1Molecule.html#a9a41f121b26ddb33a88cdba1302d0644">MoleculeFromFormula</a> (<a class="code" href="classgcu_1_1Document.html">Document</a> *Doc, <a class="code" href="classgcu_1_1Formula.html">Formula</a> <span class="keyword">const</span> &amp;formula, <span class="keywordtype">bool</span> add_pseudo = <span class="keyword">true</span>);
<a name="l00119"></a>00119 
<a name="l00120"></a>00120 <span class="keyword">protected</span>:
<a name="l00124"></a><a class="code" href="classgcu_1_1Molecule.html#a936ef484763b9a9ace3ced4a847eb251">00124</a>         std::list&lt;Cycle*&gt; <a class="code" href="classgcu_1_1Molecule.html#a936ef484763b9a9ace3ced4a847eb251">m_Cycles</a>;
<a name="l00128"></a><a class="code" href="classgcu_1_1Molecule.html#aa9d30f8cfd6f87fdd84fd07aef21f4b0">00128</a>         std::list&lt;Chain*&gt; <a class="code" href="classgcu_1_1Molecule.html#aa9d30f8cfd6f87fdd84fd07aef21f4b0">m_Chains</a>;
<a name="l00132"></a><a class="code" href="classgcu_1_1Molecule.html#adcad89ca2f5c358068b466a99ce9a7cd">00132</a>         std::list&lt;Atom*&gt; <a class="code" href="classgcu_1_1Molecule.html#adcad89ca2f5c358068b466a99ce9a7cd">m_Atoms</a>;
<a name="l00136"></a><a class="code" href="classgcu_1_1Molecule.html#ab939115e2e636a22de80176dbed6811c">00136</a>         std::list&lt;Bond*&gt; <a class="code" href="classgcu_1_1Molecule.html#ab939115e2e636a22de80176dbed6811c">m_Bonds</a>;
<a name="l00137"></a>00137 };
<a name="l00138"></a>00138 
<a name="l00139"></a>00139 }       <span class="comment">//      namespace gcu</span>
<a name="l00140"></a>00140 
<a name="l00141"></a>00141 <span class="preprocessor">#endif  //      GCU_MOLECULE_H</span>
</pre></div></div>
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