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<div class="title">atomclass.h</div> </div>
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<a href="atomclass_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment">Copyright (C) 2007 by Chris Morley</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00005"></a>00005 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00006"></a>00006 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00007"></a>00007 <span class="comment"></span>
<a name="l00008"></a>00008 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00009"></a>00009 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00010"></a>00010 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00011"></a>00011 <span class="comment">GNU General Public License for more details.</span>
<a name="l00012"></a>00012 <span class="comment">***********************************************************************/</span>
<a name="l00013"></a>00013
<a name="l00014"></a>00014 <span class="preprocessor">#ifndef OB_ATOMCLASS_H</span>
<a name="l00015"></a>00015 <span class="preprocessor"></span><span class="preprocessor">#define OB_ATOMCLASS_H</span>
<a name="l00016"></a>00016 <span class="preprocessor"></span>
<a name="l00017"></a>00017 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00018"></a>00018
<a name="l00019"></a>00019 <span class="preprocessor">#include <vector></span>
<a name="l00020"></a>00020 <span class="preprocessor">#include <sstream></span>
<a name="l00021"></a>00021 <span class="preprocessor">#include <<a class="code" href="base_8h.shtml" title="Base classes to build a graph.">openbabel/base.h</a>></span>
<a name="l00022"></a>00022
<a name="l00023"></a>00023 <span class="keyword">namespace </span>OpenBabel
<a name="l00024"></a>00024 {
<a name="l00025"></a>00025 <span class="comment">// This macro is used in DLL builds. If it has not</span>
<a name="l00026"></a>00026 <span class="comment">// been set in babelconfig.h, define it as nothing.</span>
<a name="l00027"></a>00027 <span class="preprocessor">#ifndef OBAPI</span>
<a name="l00028"></a>00028 <span class="preprocessor"></span><span class="preprocessor"> #define OBAPI</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00040"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml">00040</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml" title="Handle atom classes in reaction SMILES/SMIRKS.">OBAtomClassData</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a>
<a name="l00041"></a>00041 {
<a name="l00042"></a>00042 <span class="keyword">protected</span>:
<a name="l00043"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a9683dd28083044f5c5ecf3bd4d828265">00043</a> std::map<int,int> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a9683dd28083044f5c5ecf3bd4d828265">_map</a>; <span class="comment">//index is atom index; value is class</span>
<a name="l00044"></a>00044 <span class="keyword">public</span>:
<a name="l00045"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a1c34a34b14ff00d2e2c71d60fa14b669">00045</a> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a1c34a34b14ff00d2e2c71d60fa14b669">OBAtomClassData</a>(): <a class="code" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a>(<span class="stringliteral">"Atom Class"</span>, 0x7882){ }
<a name="l00046"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a67bda850335747e7ac5d66629bda0a67">00046</a> <span class="keyword">virtual</span> <a class="code" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a>* <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a67bda850335747e7ac5d66629bda0a67">Clone</a>(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* <span class="comment">/*parent*/</span>)<span class="keyword"> const</span>{<span class="keywordflow">return</span> <span class="keyword">new</span> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml" title="Handle atom classes in reaction SMILES/SMIRKS.">OBAtomClassData</a>(*<span class="keyword">this</span>);}
<a name="l00047"></a>00047
<a name="l00049"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#aa71d36872f416feaa853788a7a7a7ef8">00049</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#aa71d36872f416feaa853788a7a7a7ef8" title="Erase contents.">Clear</a>(){ _map.clear(); }
<a name="l00050"></a>00050
<a name="l00052"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a515d0a9cc93e86e83e13ea46a85e527a">00052</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a515d0a9cc93e86e83e13ea46a85e527a" title="Add an individual value.">Add</a>(<span class="keywordtype">int</span> indx, <span class="keywordtype">int</span> cl) { _map[indx] = cl;}
<a name="l00053"></a>00053
<a name="l00055"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a2818d4a12bc5df1f644bff22e1e34c22">00055</a> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#a2818d4a12bc5df1f644bff22e1e34c22">HasClass</a>(<span class="keywordtype">int</span> indx)<span class="keyword">const </span>{ <span class="keywordflow">return</span> _map.find(indx)!=_map.end(); }
<a name="l00057"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#aa3c48540d6fb0bd0489728e09ef5340d">00057</a> <span class="keywordtype">int</span> GetClass(<span class="keywordtype">int</span> indx)<span class="keyword">const</span>
<a name="l00058"></a>00058 <span class="keyword"> </span>{
<a name="l00059"></a>00059 std::map<int,int>::const_iterator pos = _map.find(indx);
<a name="l00060"></a>00060 <span class="keywordflow">if</span>(pos!=_map.end())
<a name="l00061"></a>00061 <span class="keywordflow">return</span> pos->second;
<a name="l00062"></a>00062 <span class="keywordflow">return</span> -9999;
<a name="l00063"></a>00063 }
<a name="l00064"></a>00064
<a name="l00067"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#afa70e660173650d06ba8957abd2ad7d2">00067</a> std::string GetClassString(<span class="keywordtype">int</span> indx)
<a name="l00068"></a>00068 {
<a name="l00069"></a>00069 std::stringstream ss;
<a name="l00070"></a>00070 std::map<int,int>::const_iterator pos = _map.find(indx);
<a name="l00071"></a>00071 <span class="keywordflow">if</span>(pos!=_map.end())
<a name="l00072"></a>00072 ss << <span class="charliteral">':'</span> << pos->second;
<a name="l00073"></a>00073 <span class="keywordflow">return</span> ss.str();
<a name="l00074"></a>00074 }
<a name="l00075"></a><a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#af4b57d21919c42d55af03391f91a1c08">00075</a> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBAtomClassData.shtml#af4b57d21919c42d55af03391f91a1c08">size</a>(){ <span class="keywordflow">return</span> _map.size(); }
<a name="l00076"></a>00076
<a name="l00077"></a>00077 };
<a name="l00078"></a>00078 } <span class="comment">//namespace</span>
<a name="l00079"></a>00079
<a name="l00080"></a>00080 <span class="preprocessor">#endif // OB_ATOMCLASS_H</span>
<a name="l00081"></a>00081 <span class="preprocessor"></span>
</pre></div></div>
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