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<a href="molchrg_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">molchrg.h - Assign Gasteiger partial charges.</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_MOLCHRG_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_MOLCHRG_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <vector></span>
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="keyword">namespace </span>OpenBabel
<a name="l00027"></a>00027 {
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="comment">// Foward declarations</span>
<a name="l00030"></a>00030 <span class="keyword">class </span>OBMol;
<a name="l00031"></a>00031 <span class="keyword">class </span>OBAtom;
<a name="l00032"></a>00032
<a name="l00035"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml">00035</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1GasteigerState.shtml" title="Helper class for OBGastChrg which stores the Gasteiger states of a given atom.">GasteigerState</a>
<a name="l00036"></a>00036 {
<a name="l00037"></a>00037 <span class="keyword">public</span>:
<a name="l00038"></a>00038 <a class="code" href="classOpenBabel_1_1GasteigerState.shtml" title="Helper class for OBGastChrg which stores the Gasteiger states of a given atom.">GasteigerState</a>();
<a name="l00039"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a20e17f321802698d7924b26f2ceecc4c">00039</a> <a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a20e17f321802698d7924b26f2ceecc4c">~GasteigerState</a>() {}
<a name="l00040"></a>00040
<a name="l00041"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a91bb03a649336aa118717590b06aa5ec">00041</a> <span class="keywordtype">void</span> SetValues(<span class="keywordtype">double</span> _a,<span class="keywordtype">double</span> _b,<span class="keywordtype">double</span> _c,<span class="keywordtype">double</span> _q)
<a name="l00042"></a>00042 {
<a name="l00043"></a>00043 a = _a;
<a name="l00044"></a>00044 b = _b;
<a name="l00045"></a>00045 c = _c;
<a name="l00046"></a>00046 denom=a+b+c;
<a name="l00047"></a>00047 q = _q;
<a name="l00048"></a>00048 }
<a name="l00049"></a>00049
<a name="l00050"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a2c09e929a6ea340fc9653cca414b11d3">00050</a> <span class="keywordtype">double</span> a, b, <a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a2c09e929a6ea340fc9653cca414b11d3">c</a>;
<a name="l00051"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a2e18cad6f97f574a912e1e0dd9605b5e">00051</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a2e18cad6f97f574a912e1e0dd9605b5e">denom</a>;
<a name="l00052"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a4533e916f6926d4cafa49a1ac7d4e135">00052</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a4533e916f6926d4cafa49a1ac7d4e135">chi</a>;
<a name="l00053"></a><a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a5b5e3f03e443adea974601f295136638">00053</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1GasteigerState.shtml#a5b5e3f03e443adea974601f295136638">q</a>;
<a name="l00054"></a>00054 };
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <span class="comment">// class introduction in molchrg.cpp</span>
<a name="l00057"></a><a class="code" href="classOpenBabel_1_1OBGastChrg.shtml">00057</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBGastChrg.shtml" title="Assigns Gasteiger partial charges.">OBGastChrg</a>
<a name="l00058"></a>00058 {
<a name="l00059"></a>00059 std::vector <GasteigerState*> _gsv;
<a name="l00060"></a>00060
<a name="l00061"></a>00061 <span class="keywordtype">void</span> InitialPartialCharges(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &);
<a name="l00062"></a>00062 <span class="keywordtype">bool</span> GasteigerSigmaChi(<a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *,<span class="keywordtype">double</span> &,<span class="keywordtype">double</span> &,<span class="keywordtype">double</span> &);
<a name="l00063"></a>00063
<a name="l00064"></a>00064 <span class="keyword">public</span>:
<a name="l00065"></a><a class="code" href="classOpenBabel_1_1OBGastChrg.shtml#a3785fbca15136afe6a49183f5527cec5">00065</a> <a class="code" href="classOpenBabel_1_1OBGastChrg.shtml#a3785fbca15136afe6a49183f5527cec5">OBGastChrg</a>() {}
<a name="l00066"></a>00066 ~<a class="code" href="classOpenBabel_1_1OBGastChrg.shtml" title="Assigns Gasteiger partial charges.">OBGastChrg</a>();
<a name="l00067"></a>00067
<a name="l00069"></a>00069 <span class="keywordtype">bool</span> AssignPartialCharges(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &);
<a name="l00071"></a>00071 <span class="keywordtype">void</span> GSVResize(<span class="keywordtype">int</span>);
<a name="l00072"></a>00072 };
<a name="l00073"></a>00073
<a name="l00074"></a>00074 }
<a name="l00075"></a>00075
<a name="l00076"></a><a class="code" href="molchrg_8h.shtml#ad4301eec58fa6ea8ce40afef7f75d142">00076</a> <span class="preprocessor">#define OB_GASTEIGER_DENOM 20.02</span>
<a name="l00077"></a><a class="code" href="molchrg_8h.shtml#ac4d6e8c6938e13683c2ec5426bc413c2">00077</a> <span class="preprocessor"></span><span class="preprocessor">#define OB_GASTEIGER_DAMP 0.5</span>
<a name="l00078"></a><a class="code" href="molchrg_8h.shtml#a6c8bae97c124cfd03703fd867e957402">00078</a> <span class="preprocessor"></span><span class="preprocessor">#define OB_GASTEIGER_ITERS 6</span>
<a name="l00079"></a>00079 <span class="preprocessor"></span>
<a name="l00080"></a>00080 <span class="preprocessor">#endif // OB_MOLCHRG_H</span>
<a name="l00081"></a>00081 <span class="preprocessor"></span>
</pre></div></div>
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