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

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<h1>cycle.h</h1><a href="cycle_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/cycle.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_CYCLE_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#define GCU_CYCLE_H</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span><span class="preprocessor">#include &quot;<a class="code" href="chain_8h.html">chain.h</a>&quot;</span>
<a name="l00028"></a>00028 
<a name="l00030"></a>00030 <span class="keyword">namespace </span>gcu {
<a name="l00031"></a>00031 
<a name="l00036"></a><a class="code" href="classgcu_1_1Cycle.html">00036</a> <span class="keyword">class </span><a class="code" href="classgcu_1_1Cycle.html">Cycle</a>: <span class="keyword">public</span> <a class="code" href="classgcu_1_1Chain.html">Chain</a>
<a name="l00037"></a>00037 {
<a name="l00038"></a>00038 <span class="keyword">public</span>:
<a name="l00044"></a>00044         <a class="code" href="classgcu_1_1Cycle.html#adf54a871965c0b403d9a62f744c6521a">Cycle</a> (<a class="code" href="classgcu_1_1Molecule.html">Molecule</a>* molecule);
<a name="l00048"></a>00048         <span class="keyword">virtual</span> <a class="code" href="classgcu_1_1Cycle.html#a90cc75eca0ed199e48c1a3b76862e630">~Cycle</a> ();
<a name="l00049"></a>00049         
<a name="l00053"></a>00053         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Cycle.html#a9236172721d10f33fa6a5ebe83efc9e2">Simplify</a> ();       <span class="comment">//Reduce size of fused cycles</span>
<a name="l00061"></a>00061 <span class="comment"></span>        <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Cycle.html#a55e6be78f330b5c3d650b2df4c122b92">Erase</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom1, <a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom2);
<a name="l00070"></a>00070         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Cycle.html#a73097fdcd8b726ec27b904fce91523ca">Insert</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom1, <a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom2, <a class="code" href="classgcu_1_1Chain.html">Chain</a>&amp; chain);
<a name="l00079"></a>00079         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Cycle.html#a63fafccd7a5d4e57cd4262f28c1b4fad">IsBetterForBonds</a> (<a class="code" href="classgcu_1_1Cycle.html">Cycle</a>* pCycle);
<a name="l00087"></a>00087         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Cycle.html#a864a46e6777925334a6768977daa7d76">GetAngles2D</a> (<a class="code" href="classgcu_1_1Bond.html">Bond</a> *pBond, <span class="keywordtype">double</span>* a1, <span class="keywordtype">double</span>* a2);
<a name="l00091"></a>00091         <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1Cycle.html#ae3adb1e3ae0159ac521ec44d7d5430ea">GetFusedBonds</a> ();
<a name="l00092"></a>00092 };
<a name="l00093"></a>00093 
<a name="l00094"></a>00094 }       <span class="comment">//      namespace gcu</span>
<a name="l00095"></a>00095 
<a name="l00096"></a>00096 <span class="preprocessor">#endif // GCU_CYCLE_H</span>
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