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<a href="optransform_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">optransform.h: makes option to transform molecule as specified in a datafile</span>
<a name="l00003"></a>00003 <span class="comment">Copyright (C) 2008 Chris Morley</span>
<a name="l00004"></a>00004 <span class="comment"></span>
<a name="l00005"></a>00005 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00006"></a>00006 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00007"></a>00007 <span class="comment"></span>
<a name="l00008"></a>00008 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00009"></a>00009 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00010"></a>00010 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00011"></a>00011 <span class="comment"></span>
<a name="l00012"></a>00012 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00013"></a>00013 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00014"></a>00014 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00015"></a>00015 <span class="comment">GNU General Public License for more details.</span>
<a name="l00016"></a>00016 <span class="comment">***********************************************************************/</span>
<a name="l00017"></a>00017
<a name="l00018"></a>00018 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00019"></a>00019 <span class="preprocessor">#include <<a class="code" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)...">openbabel/mol.h</a>></span>
<a name="l00020"></a>00020 <span class="preprocessor">#include <<a class="code" href="phmodel_8h.shtml" title="Read pH rules and assign charges.">openbabel/phmodel.h</a>></span>
<a name="l00021"></a>00021 <span class="preprocessor">#include <<a class="code" href="op_8h.shtml" title="Base plugin class for operations on molecules.">openbabel/op.h</a>></span>
<a name="l00022"></a>00022 <span class="preprocessor">#include <vector></span>
<a name="l00023"></a>00023
<a name="l00024"></a>00024 <span class="keyword">namespace </span>OpenBabel
<a name="l00025"></a>00025 {
<a name="l00026"></a>00026
<a name="l00031"></a><a class="code" href="classOpenBabel_1_1OpTransform.shtml">00031</a> <span class="keyword">class </span><a class="code" href="classOpenBabel_1_1OpTransform.shtml" title="Applies molecular reactions/transforms (OBChemTsfm class) read from a datafile.">OpTransform</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBOp.shtml" title="Operations to modify molecules before output.">OBOp</a>
<a name="l00032"></a>00032 {
<a name="l00033"></a>00033 <span class="keyword">public</span>:
<a name="l00035"></a><a class="code" href="classOpenBabel_1_1OpTransform.shtml#a89c92f4e29130fbff3f9385dc4166368">00035</a> <a class="code" href="classOpenBabel_1_1OpTransform.shtml#a89c92f4e29130fbff3f9385dc4166368" title="constructor. Each instance provides an ID, a datafile and a description.">OpTransform</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>* ID, <span class="keyword">const</span> <span class="keywordtype">char</span>* filename, <span class="keyword">const</span> <span class="keywordtype">char</span>* descr)
<a name="l00036"></a>00036 : <a class="code" href="classOpenBabel_1_1OBOp.shtml" title="Operations to modify molecules before output.">OBOp</a>(ID, false), _filename(filename), _descr(descr), _dataLoaded(false){}
<a name="l00037"></a>00037
<a name="l00038"></a><a class="code" href="classOpenBabel_1_1OpTransform.shtml#a9d38cff6f979c8de63755d5171047f6a">00038</a> <a class="code" href="classOpenBabel_1_1OpTransform.shtml#a9d38cff6f979c8de63755d5171047f6a">~OpTransform</a>(){}
<a name="l00039"></a>00039
<a name="l00040"></a>00040 <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="classOpenBabel_1_1OpTransform.shtml#a4a6b8d1611d5d963fc29982cc1ebcbf7" title="Required description of a sub-type.">Description</a>();
<a name="l00041"></a>00041
<a name="l00043"></a><a class="code" href="classOpenBabel_1_1OpTransform.shtml#a1ca500aeb02418c2928d551c55d4efc1">00043</a> <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OpTransform.shtml#a1ca500aeb02418c2928d551c55d4efc1" title="Checks that this op is being applied to the right kind of object(OBMol)">WorksWith</a>(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb)<span class="keyword">const</span>{ <span class="keywordflow">return</span> <span class="keyword">dynamic_cast<</span><a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>*<span class="keyword">></span>(pOb)!=NULL; }
<a name="l00044"></a>00044
<a name="l00046"></a>00046 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OpTransform.shtml#a6d16b63b2ed4cf1fe9c8038388d3b4db" title="Carries out the transform.">Do</a>(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <span class="keyword">const</span> <span class="keywordtype">char</span>* OptionText=NULL, <a class="code" href="classOpenBabel_1_1OBOp.shtml#a4e98002937e35472f2b829eaf98913d3">OpMap</a>* pOptions=NULL, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv=NULL);
<a name="l00047"></a>00047
<a name="l00048"></a><a class="code" href="classOpenBabel_1_1OpTransform.shtml#aed21db4d9fb23cb30d0440e844a69f57">00048</a> <span class="keyword">virtual</span> <a class="code" href="classOpenBabel_1_1OpTransform.shtml" title="Applies molecular reactions/transforms (OBChemTsfm class) read from a datafile.">OpTransform</a>* <a class="code" href="classOpenBabel_1_1OpTransform.shtml#aed21db4d9fb23cb30d0440e844a69f57">MakeInstance</a>(<span class="keyword">const</span> std::vector<std::string>& textlines)
<a name="l00049"></a>00049 {
<a name="l00050"></a>00050 <a class="code" href="classOpenBabel_1_1OpTransform.shtml" title="Applies molecular reactions/transforms (OBChemTsfm class) read from a datafile.">OpTransform</a>* pTransform = <span class="keyword">new</span> <a class="code" href="classOpenBabel_1_1OpTransform.shtml#a89c92f4e29130fbff3f9385dc4166368" title="constructor. Each instance provides an ID, a datafile and a description.">OpTransform</a>(
<a name="l00051"></a>00051 textlines[1].c_str(),textlines[2].c_str(),textlines[3].c_str());
<a name="l00052"></a>00052 pTransform->_textlines = textlines;
<a name="l00053"></a>00053 <span class="keywordflow">return</span> pTransform;
<a name="l00054"></a>00054 }
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <span class="keyword">private</span>:
<a name="l00057"></a>00057 <span class="keywordtype">bool</span> Initialize();
<a name="l00058"></a>00058 <span class="keywordtype">void</span> ParseLine(<span class="keyword">const</span> <span class="keywordtype">char</span> *buffer);
<a name="l00059"></a>00059
<a name="l00060"></a>00060 <span class="keyword">private</span>:
<a name="l00061"></a>00061 <span class="keyword">const</span> <span class="keywordtype">char</span>* _filename;
<a name="l00062"></a>00062 <span class="keyword">const</span> <span class="keywordtype">char</span>* _descr;
<a name="l00063"></a>00063 std::vector<std::string> _textlines;
<a name="l00064"></a>00064
<a name="l00065"></a>00065 <span class="keywordtype">bool</span> _dataLoaded;
<a name="l00066"></a>00066 std::vector<OBChemTsfm> _transforms;
<a name="l00067"></a>00067 };
<a name="l00068"></a>00068
<a name="l00069"></a>00069 }<span class="comment">//namespace</span>
<a name="l00070"></a>00070
</pre></div></div>
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