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<a href="patty_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">patty.h - Programmable atom typer.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison</span>
<a name="l00006"></a>00006 <span class="comment"></span>
<a name="l00007"></a>00007 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00008"></a>00008 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00009"></a>00009 <span class="comment"></span>
<a name="l00010"></a>00010 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00011"></a>00011 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00012"></a>00012 <span class="comment">the Free Software Foundation version 2 of the License.</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
<a name="l00020"></a>00020 <span class="preprocessor">#ifndef OB_PATTY_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_PATTY_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="keyword">namespace </span>OpenBabel
<a name="l00024"></a>00024 {
<a name="l00025"></a><a class="code" href="patty_8h.shtml#a2a2286006e4671f9e83d0dafedc66084">00025</a> <span class="preprocessor">#define PT_CATION 1</span>
<a name="l00026"></a><a class="code" href="patty_8h.shtml#ae5a129598c2245d32f734eb3d5706f1c">00026</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_ANION 2</span>
<a name="l00027"></a><a class="code" href="patty_8h.shtml#a924c4b6cc41fb6b4a6b644d2f6d7629b">00027</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_ACCEPTOR 3</span>
<a name="l00028"></a><a class="code" href="patty_8h.shtml#a3ff047ed46dc33b4198f54b03e12a943">00028</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_POLAR 4</span>
<a name="l00029"></a><a class="code" href="patty_8h.shtml#ad1e98d373b6f8d8011a96c0f8292d6c8">00029</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_DONOR 5</span>
<a name="l00030"></a><a class="code" href="patty_8h.shtml#a13c623cd8f81001954f19e7b578e1915">00030</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_HYDROPHOBIC 6</span>
<a name="l00031"></a><a class="code" href="patty_8h.shtml#a2d27e913cc25b872557aae97750d9667">00031</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_OTHER 7</span>
<a name="l00032"></a><a class="code" href="patty_8h.shtml#ab9387da40d787d377d059e9ef7de77be">00032</a> <span class="preprocessor"></span><span class="preprocessor">#define PT_METAL 8</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span>
<a name="l00034"></a>00034 <span class="comment">// class introduction in patty.cpp</span>
<a name="l00035"></a><a class="code" href="classOpenBabel_1_1patty.shtml">00035</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1patty.shtml" title="Programmable Atom Typer.">patty</a>
<a name="l00036"></a>00036 {
<a name="l00037"></a>00037 std::vector<OBSmartsPattern*> _sp;
<a name="l00038"></a>00038 std::vector<std::string> smarts;
<a name="l00039"></a>00039 std::vector<std::string> typ;
<a name="l00040"></a>00040 <span class="keywordtype">bool</span> debug;
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">public</span> :
<a name="l00043"></a>00043
<a name="l00044"></a><a class="code" href="classOpenBabel_1_1patty.shtml#aaaee844f53e42a1ee6223ddb8beb89a0">00044</a> <a class="code" href="classOpenBabel_1_1patty.shtml" title="Programmable Atom Typer.">patty</a>()
<a name="l00045"></a>00045 {
<a name="l00046"></a>00046 debug = <span class="keyword">false</span>;
<a name="l00047"></a>00047 }
<a name="l00048"></a><a class="code" href="classOpenBabel_1_1patty.shtml#a102e2b842e9f4ba368beb179887a9372">00048</a> <a class="code" href="classOpenBabel_1_1patty.shtml" title="Programmable Atom Typer.">patty</a>(<span class="keywordtype">char</span> *s)
<a name="l00049"></a>00049 {
<a name="l00050"></a>00050 debug = <span class="keyword">false</span>;
<a name="l00051"></a>00051 read_rules(std::string(s));
<a name="l00052"></a>00052 }
<a name="l00053"></a>00053
<a name="l00054"></a><a class="code" href="classOpenBabel_1_1patty.shtml#ac13d841afa2efae018835cc11f8cdb3a">00054</a> <a class="code" href="classOpenBabel_1_1patty.shtml" title="Programmable Atom Typer.">patty</a>(<span class="keyword">const</span> std::string &s)
<a name="l00055"></a>00055 {
<a name="l00056"></a>00056 debug = <span class="keyword">false</span>;
<a name="l00057"></a>00057 read_rules(s);
<a name="l00058"></a>00058 }
<a name="l00059"></a>00059
<a name="l00060"></a><a class="code" href="classOpenBabel_1_1patty.shtml#a1a77bb5fc8ac4b4bf97ebdd3515dc4f3">00060</a> ~<a class="code" href="classOpenBabel_1_1patty.shtml" title="Programmable Atom Typer.">patty</a>()
<a name="l00061"></a>00061 {
<a name="l00062"></a>00062 std::vector<OBSmartsPattern*>::iterator i;
<a name="l00063"></a>00063 <span class="keywordflow">for</span> (i = _sp.begin();i != _sp.end();++i)
<a name="l00064"></a>00064 <span class="keyword">delete</span> *i;
<a name="l00065"></a>00065 }
<a name="l00066"></a><a class="code" href="classOpenBabel_1_1patty.shtml#a6a15f87df6da0fd11ee2dac41405607a">00066</a> <span class="keywordtype">void</span> debug_on()
<a name="l00067"></a>00067 {
<a name="l00068"></a>00068 debug = <span class="keyword">true</span>;
<a name="l00069"></a>00069 }
<a name="l00070"></a><a class="code" href="classOpenBabel_1_1patty.shtml#a313a1354a1326f8be596ee56189314e6">00070</a> <span class="keywordtype">void</span> debug_off()
<a name="l00071"></a>00071 {
<a name="l00072"></a>00072 debug = <span class="keyword">false</span>;
<a name="l00073"></a>00073 }
<a name="l00074"></a>00074 <span class="keywordtype">void</span> read_rules(<span class="keyword">const</span> std::string &infile);
<a name="l00075"></a>00075 <span class="keywordtype">void</span> assign_rules(std::vector<std::string> &rules);
<a name="l00076"></a>00076 <span class="keywordtype">void</span> assign_types(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol,std::vector<std::string> &atm_typ);
<a name="l00077"></a>00077 <span class="keywordtype">void</span> assign_types(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol,std::vector<int> &atm_typ);
<a name="l00078"></a>00078 <span class="keywordtype">int</span> type_to_int(<span class="keyword">const</span> std::string &type, <span class="keywordtype">bool</span> failOnUndefined= <span class="keyword">false</span>);
<a name="l00079"></a>00079 <span class="keywordtype">int</span> Istype(<span class="keyword">const</span> std::string &type);
<a name="l00080"></a>00080 };
<a name="l00081"></a>00081
<a name="l00082"></a>00082 } <span class="comment">// end namespace OpenBabel</span>
<a name="l00083"></a>00083
<a name="l00084"></a>00084 <span class="preprocessor">#endif // OB_PATTY_H</span>
<a name="l00085"></a>00085 <span class="preprocessor"></span>
</pre></div></div>
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