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

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<h1>chain.h</h1><a href="chain_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/chain.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_CHAIN_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#define GCU_CHAIN_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 <span class="preprocessor">#include &lt;map&gt;</span>
<a name="l00030"></a>00030 
<a name="l00032"></a>00032 <span class="keyword">namespace </span>gcu {
<a name="l00033"></a>00033 
<a name="l00034"></a>00034 <span class="keyword">class </span>Atom;
<a name="l00035"></a>00035 <span class="keyword">class </span>Bond;
<a name="l00036"></a>00036 <span class="keyword">class </span>Molecule;
<a name="l00037"></a>00037 
<a name="l00043"></a><a class="code" href="structgcu_1_1ChainElt.html">00043</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00044"></a>00044 {
<a name="l00048"></a><a class="code" href="structgcu_1_1ChainElt.html#acc9f76940ce22b89f6526aa1ced725ca">00048</a>         <a class="code" href="classgcu_1_1Bond.html">Bond</a> *fwd;
<a name="l00052"></a><a class="code" href="structgcu_1_1ChainElt.html#a0992741eeef0418ea8254b767e0b21c6">00052</a>         <a class="code" href="classgcu_1_1Bond.html">Bond</a> *rev;
<a name="l00053"></a>00053 } <a class="code" href="structgcu_1_1ChainElt.html">ChainElt</a>;
<a name="l00054"></a>00054 
<a name="l00059"></a><a class="code" href="classgcu_1_1Chain.html">00059</a> <span class="keyword">class </span><a class="code" href="classgcu_1_1Chain.html">Chain</a>: <span class="keyword">public</span> <a class="code" href="classgcu_1_1Object.html">Object</a>
<a name="l00060"></a>00060 {
<a name="l00061"></a>00061 <span class="keyword">public</span>:
<a name="l00072"></a>00072         <a class="code" href="classgcu_1_1Chain.html#a8b5a4259a56f4eac2931cc9222dd41e6">Chain</a> (<a class="code" href="classgcu_1_1Bond.html">Bond</a>* pBond, <a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom = NULL, <a class="code" href="namespacegcu.html#a4a6abffbefdd6abf047dca4e63b0bac5">TypeId</a> Type = ChainType);
<a name="l00081"></a>00081         <a class="code" href="classgcu_1_1Chain.html#a8b5a4259a56f4eac2931cc9222dd41e6">Chain</a> (<a class="code" href="classgcu_1_1Molecule.html">Molecule</a>* molecule, <a class="code" href="classgcu_1_1Bond.html">Bond</a>* pBond, <a class="code" href="namespacegcu.html#a4a6abffbefdd6abf047dca4e63b0bac5">TypeId</a> Type = ChainType);
<a name="l00090"></a>00090         <a class="code" href="classgcu_1_1Chain.html#a8b5a4259a56f4eac2931cc9222dd41e6">Chain</a> (<a class="code" href="classgcu_1_1Molecule.html">Molecule</a>* molecule, <a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom, <a class="code" href="namespacegcu.html#a4a6abffbefdd6abf047dca4e63b0bac5">TypeId</a> Type = ChainType);
<a name="l00094"></a>00094         <span class="keyword">virtual</span> <a class="code" href="classgcu_1_1Chain.html#a6952d1dc44218813990f6f1c19c37bf0">~Chain</a>();
<a name="l00095"></a>00095         
<a name="l00102"></a>00102         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chain.html#ad1bc651dbdb0f6ba1968c049a87f58dc">FindCycles</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom);
<a name="l00112"></a>00112         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Chain.html#ac50c029851a0cca23e8b10faccb43f08">FindCycle</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom, <a class="code" href="classgcu_1_1Bond.html">Bond</a>* pBond);
<a name="l00119"></a>00119         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chain.html#a3449a637c0e60112b22f90b6fa95b4b9">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="l00127"></a>00127         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chain.html#a3e0a4ab81a6d78688b6ee146a22fad72">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="l00135"></a>00135         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chain.html#a9ba123c66cf0f663e90f2967a263dda2">Extract</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="l00139"></a>00139         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chain.html#a4212d690960806d4211d28076bc95956">Reverse</a> ();
<a name="l00146"></a>00146         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chain.html#a37a98dd53d5d52868e6e6db39f21a72e">AddBond</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* start, <a class="code" href="classgcu_1_1Atom.html">Atom</a>* end);
<a name="l00150"></a>00150         <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Chain.html#a817e6e3e481dff040192ca0f237563ae">GetUnsaturations</a> ();
<a name="l00154"></a>00154         <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Chain.html#ad47d041d0e908602ec35453ce46833a3">GetHeteroatoms</a> ();
<a name="l00160"></a>00160         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Chain.html#ae54189912eaaf4f02d7a03b3658fc671">Contains</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom);
<a name="l00166"></a>00166         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Chain.html#ae54189912eaaf4f02d7a03b3658fc671">Contains</a> (<a class="code" href="classgcu_1_1Bond.html">Bond</a>* pBond);
<a name="l00170"></a>00170         <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Chain.html#a41c88d5be7504a416e5d1da2cd088302">GetLength</a> ();
<a name="l00174"></a>00174         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1Chain.html#a8673fd54a49ad9beb99b641fc770b97e">GetMeanBondLength</a> ();
<a name="l00179"></a>00179         <a class="code" href="classgcu_1_1Atom.html">Atom</a>* <a class="code" href="classgcu_1_1Chain.html#a4e43fccf28cbef4304bebae341b5453b">GetNextAtom</a> (<a class="code" href="classgcu_1_1Atom.html">Atom</a>* pAtom);
<a name="l00180"></a>00180 
<a name="l00181"></a>00181 <span class="keyword">protected</span>:
<a name="l00185"></a><a class="code" href="classgcu_1_1Chain.html#acb5f7fb52cf019721daf6e761cdea6ae">00185</a>         std::map&lt;Atom*, ChainElt&gt; <a class="code" href="classgcu_1_1Chain.html#acb5f7fb52cf019721daf6e761cdea6ae">m_Bonds</a>;
<a name="l00189"></a><a class="code" href="classgcu_1_1Chain.html#a335946bc030113d283a351caac1ecae0">00189</a>         <a class="code" href="classgcu_1_1Molecule.html">Molecule</a>* <a class="code" href="classgcu_1_1Chain.html#a335946bc030113d283a351caac1ecae0">m_Molecule</a>;
<a name="l00190"></a>00190 };
<a name="l00191"></a>00191 
<a name="l00192"></a>00192 }       <span class="comment">//      namespace gcu</span>
<a name="l00193"></a>00193 
<a name="l00194"></a>00194 <span class="preprocessor">#endif // GCHEMPAINT_CHAIN_H</span>
</pre></div></div>
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