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<div class="title">chargemodel.h</div> </div>
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<a href="chargemodel_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">chargemodel.h - Base class for partial charge models</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 2010 by Geoffrey Hutchison</span>
<a name="l00005"></a>00005 <span class="comment">Some portions Copyright (C) 2009 by Frank Peters</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_CHARGEMODEL_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_CHARGEMODEL_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 <<a class="code" href="plugin_8h.shtml" title="Simplify 'plugin' classes to be discovered and/or loaded at runtime.">openbabel/plugin.h</a>></span>
<a name="l00025"></a>00025 <span class="preprocessor">#include <<a class="code" href="vector3_8h.shtml" title="Handle 3D coordinates.">openbabel/math/vector3.h</a>></span>
<a name="l00026"></a>00026
<a name="l00027"></a>00027 <span class="keyword">namespace </span>OpenBabel
<a name="l00028"></a>00028 {
<a name="l00029"></a>00029 <span class="keyword">class </span>OBMol; <span class="comment">//Forward declaration; used only as pointer.</span>
<a name="l00030"></a>00030
<a name="l00031"></a>00031 <span class="comment">// Documentation is down below</span>
<a name="l00032"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml">00032</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBChargeModel.shtml" title="Atomic partial charge models.">OBChargeModel</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBPlugin.shtml" title="Base class for all types of dynamic classes discovered at runtime.">OBPlugin</a>
<a name="l00033"></a>00033 {
<a name="l00034"></a>00034 <a class="code" href="group__plugins.shtml#gadd740e2a386b7db3e1f0e271cbe8a3f1">MAKE_PLUGIN</a>(<a class="code" href="classOpenBabel_1_1OBChargeModel.shtml" title="Atomic partial charge models.">OBChargeModel</a>)
<a name="l00035"></a>00035
<a name="l00036"></a>00036 <span class="keyword">public</span>:
<a name="l00037"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a45db88b29eb37e9dd105bf4032e421d2">00037</a> <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a45db88b29eb37e9dd105bf4032e421d2" title="Redefined by each plugin type: "formats", "fingerprints", etc.">TypeID</a>(){<span class="keywordflow">return</span> <span class="stringliteral">"charges"</span>;};
<a name="l00038"></a>00038
<a name="l00041"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a5169afc2e696bcdc3069120e4088b484">00041</a> <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a5169afc2e696bcdc3069120e4088b484">ComputeCharges</a>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &) { <span class="keywordflow">return</span> <span class="keyword">false</span>; }
<a name="l00042"></a>00042
<a name="l00048"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#ab389d7d8e54da1b05bd936cb82deb650">00048</a> <span class="keyword">const</span> std::vector<double> & GetFormalCharges()<span class="keyword"> const</span>
<a name="l00049"></a>00049 <span class="keyword"> </span>{ <span class="keywordflow">return</span> m_formalCharges; }
<a name="l00050"></a>00050
<a name="l00053"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a4466833d6a376b5a0f975ffe41716bba">00053</a> <span class="keyword">const</span> std::vector<double> & GetPartialCharges()<span class="keyword"> const</span>
<a name="l00054"></a>00054 <span class="keyword"> </span>{ <span class="keywordflow">return</span> m_partialCharges; }
<a name="l00055"></a>00055
<a name="l00057"></a>00057 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetDipoleMoment(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &);
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keyword">protected</span>:
<a name="l00060"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#aacfd3c312da07c274fddf70535d5485e">00060</a> std::vector<double> <a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#aacfd3c312da07c274fddf70535d5485e">m_partialCharges</a>;
<a name="l00061"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#adfe2c37552d808ee93749e89ba1e1030">00061</a> std::vector<double> <a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#adfe2c37552d808ee93749e89ba1e1030">m_formalCharges</a>;
<a name="l00062"></a>00062
<a name="l00064"></a>00064 <span class="keywordtype">void</span> FillChargeVectors(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol);
<a name="l00065"></a>00065
<a name="l00067"></a><a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a38074e4c8bdf55f4c0fc5f66bf8e8065">00067</a> <span class="keyword">virtual</span> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBChargeModel.shtml#a38074e4c8bdf55f4c0fc5f66bf8e8065" title="Provide a scaling factor for the dipole moment -- ideally calibrated from many molecules.">DipoleScalingFactor</a>() { <span class="keywordflow">return</span> 1.0; }
<a name="l00068"></a>00068 };
<a name="l00069"></a>00069
<a name="l00123"></a>00123 }<span class="comment">//namespace</span>
<a name="l00124"></a>00124 <span class="preprocessor">#endif</span>
<a name="l00125"></a>00125 <span class="preprocessor"></span>
</pre></div></div>
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