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<div class="title">obmolecformat.h</div> </div>
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<a href="obmolecformat_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">obmolecformat.h - Subclass of OBFormat for conversion of OBMol.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 2005 Chris Morley</span>
<a name="l00005"></a>00005 <span class="comment"></span>
<a name="l00006"></a>00006 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00007"></a>00007 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00010"></a>00010 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00011"></a>00011 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00012"></a>00012 <span class="comment"></span>
<a name="l00013"></a>00013 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00014"></a>00014 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00015"></a>00015 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00016"></a>00016 <span class="comment">GNU General Public License for more details.</span>
<a name="l00017"></a>00017 <span class="comment">***********************************************************************/</span>
<a name="l00018"></a>00018
<a name="l00019"></a>00019 <span class="preprocessor">#ifndef OB_MOLECULEFORMAT_H</span>
<a name="l00020"></a>00020 <span class="preprocessor"></span><span class="preprocessor">#define OB_MOLECULEFORMAT_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span>
<a name="l00022"></a>00022 <span class="preprocessor">#ifdef _MSC_VER</span>
<a name="l00023"></a>00023 <span class="preprocessor"></span><span class="preprocessor"> #include <hash_map></span>
<a name="l00024"></a>00024 <span class="preprocessor">#endif</span>
<a name="l00025"></a>00025 <span class="preprocessor"></span>
<a name="l00026"></a>00026 <span class="preprocessor">#if __GNUC__ == 4 && __GNUC_MINOR__ >= 1</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span><span class="preprocessor"> #include <tr1/unordered_map></span>
<a name="l00028"></a>00028 <span class="preprocessor">#elif defined(USE_BOOST)</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor"> #include <boost/tr1/unordered_map.hpp></span>
<a name="l00030"></a>00030 <span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span>
<a name="l00032"></a>00032 <span class="preprocessor">#include <typeinfo></span>
<a name="l00033"></a>00033
<a name="l00034"></a>00034 <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="l00035"></a>00035 <span class="preprocessor">#ifdef HAVE_SHARED_POINTER</span>
<a name="l00036"></a>00036 <span class="preprocessor"></span><span class="preprocessor"> #include <<a class="code" href="reaction_8h.shtml" title="Handle chemical reactions (i.e., lists of reagents and products).">openbabel/reaction.h</a>></span>
<a name="l00037"></a>00037 <span class="preprocessor">#endif</span>
<a name="l00038"></a>00038 <span class="preprocessor"></span><span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <<a class="code" href="obconversion_8h.shtml" title="Handle file conversions. Declaration of OBFormat, OBConversion.">openbabel/obconversion.h</a>></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <typeinfo></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <<a class="code" href="descriptor_8h.shtml" title="Base class for molecular descriptors.">openbabel/descriptor.h</a>></span>
<a name="l00042"></a>00042 <span class="preprocessor">#include <set></span>
<a name="l00043"></a>00043
<a name="l00044"></a>00044 <span class="keyword">namespace </span>OpenBabel {
<a name="l00045"></a>00045
<a name="l00046"></a>00046 <span class="comment">// This macro is used in DLL builds. If it has not</span>
<a name="l00047"></a>00047 <span class="comment">// been set in babelconfig.h, define it as nothing.</span>
<a name="l00048"></a>00048 <span class="preprocessor">#ifndef OBCOMMON</span>
<a name="l00049"></a>00049 <span class="preprocessor"></span><span class="preprocessor"> #define OBCOMMON</span>
<a name="l00050"></a>00050 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00051"></a>00051 <span class="preprocessor"></span>
<a name="l00066"></a>00066
<a name="l00067"></a>00067
<a name="l00068"></a><a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml">00068</a> <span class="keyword">class </span>OBCOMMON <a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a>
<a name="l00069"></a>00069 {
<a name="l00070"></a>00070 <span class="keyword">public</span>:
<a name="l00071"></a>00071
<a name="l00072"></a><a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a73a3969d77031276422cbeb5901ea05a">00072</a> <a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a>()
<a name="l00073"></a>00073 {
<a name="l00074"></a>00074 <span class="keywordflow">if</span>(!OptionsRegistered)
<a name="l00075"></a>00075 {
<a name="l00076"></a>00076 OptionsRegistered=<span class="keyword">true</span>;
<a name="l00077"></a>00077 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"b"</span>, <span class="keyword">this</span>, 0, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116a291d3d898fa3e1258eef693d56d600d7">OBConversion::INOPTIONS</a>);
<a name="l00078"></a>00078 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"s"</span>, <span class="keyword">this</span>, 0, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116a291d3d898fa3e1258eef693d56d600d7">OBConversion::INOPTIONS</a>);
<a name="l00079"></a>00079 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"title"</span>, <span class="keyword">this</span>, 1, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00080"></a>00080 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"addtotitle"</span>,<span class="keyword">this</span>, 1, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00081"></a>00081 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"property"</span>, <span class="keyword">this</span>, 2, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00082"></a>00082 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"C"</span>, <span class="keyword">this</span>, 0, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00083"></a>00083 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"j"</span>, <span class="keyword">this</span>, 0, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00084"></a>00084 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"join"</span>, <span class="keyword">this</span>, 0, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00085"></a>00085 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"separate"</span>, <span class="keyword">this</span>, 0, <a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00086"></a>00086
<a name="l00087"></a>00087 <span class="comment">//The follow are OBMol options, which should not be in OBConversion.</span>
<a name="l00088"></a>00088 <span class="comment">//But here isn't entirely appropriate either, since one could have</span>
<a name="l00089"></a>00089 <span class="comment">//OBMol formats loaded but which don't derived from this class.</span>
<a name="l00090"></a>00090 <span class="comment">//However, this possibility is remote.</span>
<a name="l00091"></a>00091 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"s"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00092"></a>00092 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"v"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00093"></a>00093 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"h"</span>, NULL, 0,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00094"></a>00094 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"d"</span>, NULL, 0,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00095"></a>00095 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"b"</span>, NULL, 0,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00096"></a>00096 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"c"</span>, NULL, 0,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00097"></a>00097 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"p"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00098"></a>00098 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"t"</span>, NULL, 0,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00099"></a>00099 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"k"</span>, NULL, 0,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00100"></a>00100 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"filter"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00101"></a>00101 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"add"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00102"></a>00102 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"delete"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00103"></a>00103 <a class="code" href="classOpenBabel_1_1OBConversion.shtml#a6a45eddab233711eb4e432ed5657358f" title="For example -h takes 0 parameters; -f takes 1. Call in a format constructor.">OBConversion::RegisterOptionParam</a>(<span class="stringliteral">"append"</span>, NULL, 1,<a class="code" href="classOpenBabel_1_1OBConversion.shtml#aa5c5a0aac29d9e705d9b7b7b8aeb8116acfa24b0443c8420ac7fdf5eb009352b6">OBConversion::GENOPTIONS</a>);
<a name="l00104"></a>00104 }
<a name="l00105"></a>00105 }
<a name="l00106"></a>00106
<a name="l00108"></a>00108 <span class="keyword">static</span> <span class="keywordtype">bool</span> ReadChemObjectImpl(<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv, <a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a>*);
<a name="l00110"></a>00110 <span class="keyword">static</span> <span class="keywordtype">bool</span> WriteChemObjectImpl(<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv, <a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a>*);
<a name="l00111"></a>00111
<a name="l00113"></a><a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a9acd362b27e30c19a2c870ca71592723">00113</a> <span class="keyword">virtual</span> <span class="keywordtype">bool</span> ReadChemObject(<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv)
<a name="l00114"></a>00114 { <span class="keywordflow">return</span> ReadChemObjectImpl(pConv, <span class="keyword">this</span>);}
<a name="l00115"></a>00115
<a name="l00117"></a><a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a39c2aaf250dde6e85d05ff9357d8b003">00117</a> <span class="keyword">virtual</span> <span class="keywordtype">bool</span> WriteChemObject(<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv)
<a name="l00118"></a>00118 { <span class="keywordflow">return</span> WriteChemObjectImpl(pConv, <span class="keyword">this</span>);}
<a name="l00119"></a>00119
<a name="l00121"></a>00121 <span class="keyword">static</span> <span class="keywordtype">bool</span> DoOutputOptions(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv);
<a name="l00122"></a>00122
<a name="l00124"></a>00124
<a name="l00125"></a>00125
<a name="l00126"></a>00126
<a name="l00127"></a>00127 <span class="keyword">static</span> <span class="keywordtype">bool</span> DeferMolOutput(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>* pmol, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv, <a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a>* pF);
<a name="l00129"></a>00129 <span class="keyword">static</span> <span class="keywordtype">bool</span> OutputDeferredMols(<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv);
<a name="l00131"></a>00131 <span class="keyword">static</span> <span class="keywordtype">bool</span> DeleteDeferredMols();
<a name="l00133"></a>00133 <span class="keyword">static</span> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>* MakeCombinedMolecule(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>* pFirst, <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>* pSecond);
<a name="l00135"></a>00135
<a name="l00136"></a>00136 <span class="preprocessor">#ifdef HAVE_SHARED_POINTER</span>
<a name="l00137"></a>00137 <span class="preprocessor"></span>
<a name="l00138"></a>00138 <span class="keyword">static</span> <span class="keywordtype">bool</span> OutputMolsFromReaction
<a name="l00139"></a>00139 (<a class="code" href="classOpenBabel_1_1OBReaction.shtml" title="Used to store chemical reactions (i.e., reactants -> products)">OBReaction</a>* pReact, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv, <a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a>* pFormat);
<a name="l00140"></a>00140 <span class="preprocessor">#endif</span>
<a name="l00141"></a>00141 <span class="preprocessor"></span>
<a name="l00142"></a>00142 <span class="preprocessor">#ifdef _MSC_VER</span>
<a name="l00143"></a>00143 <span class="preprocessor"></span> <span class="keyword">typedef</span> stdext::hash_map<std::string, unsigned> NameIndexType;
<a name="l00144"></a>00144 <span class="preprocessor">#elif (__GNUC__ == 4 && __GNUC_MINOR__ >= 1 && !defined(__APPLE_CC__)) || defined (USE_BOOST)</span>
<a name="l00145"></a>00145 <span class="preprocessor"></span> <span class="keyword">typedef</span> std::tr1::unordered_map<std::string, unsigned> NameIndexType;
<a name="l00146"></a>00146 <span class="preprocessor">#else</span>
<a name="l00147"></a><a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">00147</a> <span class="preprocessor"></span> <span class="keyword">typedef</span> std::map<std::string, unsigned> <a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">NameIndexType</a>;
<a name="l00148"></a>00148 <span class="preprocessor">#endif</span>
<a name="l00149"></a>00149 <span class="preprocessor"></span>
<a name="l00150"></a>00150 <span class="comment">// documentation in obmolecformat.cpp</span>
<a name="l00151"></a>00151 <span class="keyword">static</span> <span class="keywordtype">bool</span> ReadNameIndex(<a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">NameIndexType</a>& index, <span class="keyword">const</span> std::string& datafilename,
<a name="l00152"></a>00152 <a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a>* pInFormat);
<a name="l00153"></a>00153
<a name="l00155"></a><a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a54e576034bd51c66256aa6a98f81d644">00155</a> <span class="keyword">const</span> std::type_info& GetType()
<a name="l00156"></a>00156 {
<a name="l00157"></a>00157 <span class="keywordflow">return</span> <span class="keyword">typeid</span>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>*);
<a name="l00158"></a>00158 }
<a name="l00159"></a>00159
<a name="l00160"></a>00160 <span class="keyword">private</span>:
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keyword">static</span> <span class="keywordtype">bool</span> OptionsRegistered;
<a name="l00163"></a>00163 <span class="keyword">static</span> std::map<std::string, OBMol*> IMols;
<a name="l00164"></a>00164 <span class="keyword">static</span> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>* _jmol;
<a name="l00165"></a>00165 <span class="keyword">static</span> std::vector<OBMol> MolArray;
<a name="l00166"></a>00166 <span class="keyword">static</span> <span class="keywordtype">bool</span> StoredMolsReady;
<a name="l00167"></a>00167 <span class="keyword">static</span> <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</a>* _pDesc;
<a name="l00168"></a>00168
<a name="l00169"></a>00169 };
<a name="l00170"></a>00170
<a name="l00171"></a>00171 }
<a name="l00172"></a>00172 <span class="preprocessor">#endif //OB_MOLECULEFORMAT_H</span>
<a name="l00173"></a>00173 <span class="preprocessor"></span>
</pre></div></div>
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