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<a href="data_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">data.h - Global data and resource file parsers.</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) 2001-2006 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_DATA_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_DATA_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
<a name="l00025"></a>00025 <span class="preprocessor">#include <stdio.h></span>
<a name="l00026"></a>00026 <span class="preprocessor">#include <cstring></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <fstream></span>
<a name="l00028"></a>00028 <span class="preprocessor">#include <vector></span>
<a name="l00029"></a>00029 <span class="preprocessor">#include <string></span>
<a name="l00030"></a>00030 <span class="preprocessor">#include <cstring></span>
<a name="l00031"></a>00031
<a name="l00032"></a>00032 <span class="keyword">namespace </span>OpenBabel
<a name="l00033"></a>00033 {
<a name="l00034"></a>00034
<a name="l00035"></a>00035 <span class="keyword">class </span>OBAtom;
<a name="l00036"></a>00036 <span class="keyword">class </span>OBMol;
<a name="l00037"></a>00037 <span class="keyword">class </span>OBBitVec;
<a name="l00038"></a>00038
<a name="l00049"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml">00049</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml" title="Base data table class, handles reading data files.">OBGlobalDataBase</a>
<a name="l00050"></a>00050 {
<a name="l00051"></a>00051 <span class="keyword">protected</span>:
<a name="l00052"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a40756214f69d1c40ad70b64ae9fdc08d">00052</a> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a40756214f69d1c40ad70b64ae9fdc08d" title="Whether the data been read already.">_init</a>;
<a name="l00053"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a45a08560f2b4885250c586c550f2d7af">00053</a> <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a45a08560f2b4885250c586c550f2d7af" title="Default data table if file is unreadable.">_dataptr</a>;
<a name="l00054"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a895aefe990ffe9af66bb5cd4e37d3579">00054</a> std::string <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a895aefe990ffe9af66bb5cd4e37d3579" title="File to search for.">_filename</a>;
<a name="l00055"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a2c2f62a9907553e5feb1ecef65c6c386">00055</a> std::string <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a2c2f62a9907553e5feb1ecef65c6c386" title="Data directory for file if _envvar fails.">_dir</a>;
<a name="l00056"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a5d93159b6eee0cb302451621106f61c7">00056</a> std::string <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a5d93159b6eee0cb302451621106f61c7" title="Subdirectory (if using environment variable)">_subdir</a>;
<a name="l00057"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a87d06c3aed77fb9e118b337bed557928">00057</a> std::string <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a87d06c3aed77fb9e118b337bed557928" title="Environment variable to check first.">_envvar</a>;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keyword">public</span>:
<a name="l00061"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a36b81861b36e935bf0a39dee7745c3ed">00061</a> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a36b81861b36e935bf0a39dee7745c3ed" title="Constructor.">OBGlobalDataBase</a>(): _init(false), _dataptr(NULL) { }
<a name="l00063"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a8556118660d5608e1c18a8e67a93df4c">00063</a> <span class="keyword">virtual</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a8556118660d5608e1c18a8e67a93df4c" title="Destructor.">~OBGlobalDataBase</a>() {}
<a name="l00065"></a>00065 <span class="keywordtype">void</span> Init();
<a name="l00067"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a5ebfe2dd02a8ba2b7e84f1f6d55c74cd">00067</a> <span class="keyword">virtual</span> <span class="keywordtype">size_t</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a5ebfe2dd02a8ba2b7e84f1f6d55c74cd">GetSize</a>() { <span class="keywordflow">return</span> 0;}
<a name="l00069"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a49002f92ad6a1c71d7f9148271770b7a">00069</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a49002f92ad6a1c71d7f9148271770b7a" title="Set the directory before calling Init()">SetReadDirectory</a>(<span class="keywordtype">char</span> *dir) { _dir = dir; }
<a name="l00071"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a2bd0630d27e20f38de4c753ca68e2282">00071</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a2bd0630d27e20f38de4c753ca68e2282" title="Set the environment variable to use before calling Init()">SetEnvironmentVariable</a>(<span class="keywordtype">char</span> *var) { _envvar = var; }
<a name="l00073"></a><a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a9a84dbfb089769dec48cd6f6eca1057b">00073</a> <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a9a84dbfb089769dec48cd6f6eca1057b" title="Specified by particular table classes (parses an individual data line)">ParseLine</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>*) {}
<a name="l00074"></a>00074 };
<a name="l00075"></a>00075
<a name="l00082"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml">00082</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBElement.shtml" title="Individual element data type.">OBElement</a>
<a name="l00083"></a>00083 {
<a name="l00084"></a>00084 <span class="keywordtype">int</span> _num;
<a name="l00085"></a>00085 <span class="keywordtype">char</span> _symbol[4];
<a name="l00086"></a>00086 std::string _name;
<a name="l00087"></a>00087 <span class="keywordtype">double</span> _Rcov,_Rvdw,_mass,_elNeg,_ARENeg,_ionize,_elAffinity;
<a name="l00088"></a>00088 <span class="keywordtype">double</span> _red, _green, _blue;
<a name="l00089"></a>00089 <span class="keywordtype">int</span> _maxbonds;
<a name="l00090"></a>00090 <span class="keyword">public</span>:
<a name="l00092"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#adc9911e43430fd65726f393308db7e6e">00092</a> <a class="code" href="classOpenBabel_1_1OBElement.shtml#adc9911e43430fd65726f393308db7e6e">OBElement</a>() {}
<a name="l00109"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#aade9292237f46323dd52c6822919a791">00109</a> <a class="code" href="classOpenBabel_1_1OBElement.shtml" title="Individual element data type.">OBElement</a>(<span class="keywordtype">int</span> num, <span class="keyword">const</span> <span class="keywordtype">char</span> *sym, <span class="keywordtype">double</span> ARENeg, <span class="keywordtype">double</span> rcov,
<a name="l00110"></a>00110 <span class="keywordtype">double</span> rvdw, <span class="keywordtype">int</span> maxbo, <span class="keywordtype">double</span> mass, <span class="keywordtype">double</span> elNeg, <span class="keywordtype">double</span> ionize,
<a name="l00111"></a>00111 <span class="keywordtype">double</span> elAffin, <span class="keywordtype">double</span> <a class="code" href="namespaceOpenBabel.shtml#a8759fc55507d155f4eb9fa303cfecc59">red</a>, <span class="keywordtype">double</span> <a class="code" href="namespaceOpenBabel.shtml#ac12598cc2108fbc1e3ba8d1c3c92bb12">green</a>, <span class="keywordtype">double</span> <a class="code" href="namespaceOpenBabel.shtml#a19b2b376a1bda5b375eca394cff7f129">blue</a>,
<a name="l00112"></a>00112 std::string name) :
<a name="l00113"></a>00113 _num(num), _name(name), _Rcov(rcov), _Rvdw(rvdw), _mass(mass),
<a name="l00114"></a>00114 _elNeg(elNeg), _ARENeg(ARENeg), _ionize(ionize), _elAffinity(elAffin),
<a name="l00115"></a>00115 _red(red), _green(green), _blue(blue),
<a name="l00116"></a>00116 _maxbonds(maxbo)
<a name="l00117"></a>00117 {
<a name="l00118"></a>00118 strncpy(_symbol, sym, 4);
<a name="l00119"></a>00119 }
<a name="l00120"></a>00120
<a name="l00122"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a8f31c44517534e1f574a8863b62a3393">00122</a> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a8f31c44517534e1f574a8863b62a3393">GetAtomicNum</a>() { <span class="keywordflow">return</span>(_num); }
<a name="l00124"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a084678724fe2a604272869011725a54f">00124</a> <span class="keywordtype">char</span> *<a class="code" href="classOpenBabel_1_1OBElement.shtml#a084678724fe2a604272869011725a54f">GetSymbol</a>() { <span class="keywordflow">return</span>(_symbol); }
<a name="l00126"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a75c2e30ac7073faf1846c1d95f10477e">00126</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a75c2e30ac7073faf1846c1d95f10477e">GetCovalentRad</a>() { <span class="keywordflow">return</span>(_Rcov); }
<a name="l00128"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a7efca557d66da627333df398980c6126">00128</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a7efca557d66da627333df398980c6126">GetVdwRad</a>() { <span class="keywordflow">return</span>(_Rvdw); }
<a name="l00130"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#ae10e5ef3968d6e55522d0480cea9c660">00130</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#ae10e5ef3968d6e55522d0480cea9c660">GetMass</a>() { <span class="keywordflow">return</span>(_mass); }
<a name="l00132"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a40026d51ab0e4e95dff002676ccac3b1">00132</a> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a40026d51ab0e4e95dff002676ccac3b1">GetMaxBonds</a>() { <span class="keywordflow">return</span>(_maxbonds);}
<a name="l00134"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a79b6be626237d9dba8525e2ed748dd43">00134</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a79b6be626237d9dba8525e2ed748dd43">GetElectroNeg</a>() { <span class="keywordflow">return</span>(_elNeg); }
<a name="l00136"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a1c07be5f389f4e10159862452c3bba68">00136</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a1c07be5f389f4e10159862452c3bba68">GetAllredRochowElectroNeg</a>() { <span class="keywordflow">return</span>(_ARENeg); }
<a name="l00138"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a440bfda6981c965bd3064ab806f6e8d2">00138</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a440bfda6981c965bd3064ab806f6e8d2">GetIonization</a>() { <span class="keywordflow">return</span>(_ionize); }
<a name="l00140"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#aaa8e88b8910a30ae9de3ef9b3aab921c">00140</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#aaa8e88b8910a30ae9de3ef9b3aab921c">GetElectronAffinity</a>(){ <span class="keywordflow">return</span>(_elAffinity); }
<a name="l00142"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a8facce7acc5e95194c232b9bbd1363d5">00142</a> std::string <a class="code" href="classOpenBabel_1_1OBElement.shtml#a8facce7acc5e95194c232b9bbd1363d5">GetName</a>() { <span class="keywordflow">return</span>(_name); }
<a name="l00144"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a7b09cecd8e93a824444dd769ac756c0f">00144</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a7b09cecd8e93a824444dd769ac756c0f">GetRed</a>() { <span class="keywordflow">return</span>(_red); }
<a name="l00146"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#ad75a0aa975fc5c2b3228306e590ef399">00146</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#ad75a0aa975fc5c2b3228306e590ef399">GetGreen</a>() { <span class="keywordflow">return</span>(_green); }
<a name="l00148"></a><a class="code" href="classOpenBabel_1_1OBElement.shtml#a9108d11a6d6f06fb9788b2fd10f2e9d0">00148</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBElement.shtml#a9108d11a6d6f06fb9788b2fd10f2e9d0">GetBlue</a>() { <span class="keywordflow">return</span>(_blue); }
<a name="l00149"></a>00149 };
<a name="l00150"></a>00150
<a name="l00151"></a>00151 <span class="comment">// class introduction in data.cpp</span>
<a name="l00152"></a><a class="code" href="classOpenBabel_1_1OBElementTable.shtml">00152</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBElementTable.shtml" title="Periodic Table of the Elements.">OBElementTable</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml" title="Base data table class, handles reading data files.">OBGlobalDataBase</a>
<a name="l00153"></a>00153 {
<a name="l00154"></a>00154 std::vector<OBElement*> _element;
<a name="l00155"></a>00155
<a name="l00156"></a>00156 <span class="keyword">public</span>:
<a name="l00157"></a>00157
<a name="l00158"></a>00158 <a class="code" href="classOpenBabel_1_1OBElementTable.shtml" title="Periodic Table of the Elements.">OBElementTable</a>(<span class="keywordtype">void</span>);
<a name="l00159"></a>00159 ~<a class="code" href="classOpenBabel_1_1OBElementTable.shtml" title="Periodic Table of the Elements.">OBElementTable</a>();
<a name="l00160"></a>00160
<a name="l00161"></a>00161 <span class="keywordtype">void</span> ParseLine(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00162"></a>00162
<a name="l00164"></a>00164 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> GetNumberOfElements();
<a name="l00166"></a><a class="code" href="classOpenBabel_1_1OBElementTable.shtml#aab7c531e5ffc5174e57a85e853931534">00166</a> <span class="keywordtype">size_t</span> <a class="code" href="classOpenBabel_1_1OBElementTable.shtml#aab7c531e5ffc5174e57a85e853931534">GetSize</a>() { <span class="keywordflow">return</span> GetNumberOfElements(); }
<a name="l00167"></a>00167
<a name="l00169"></a>00169 <span class="keywordtype">int</span> GetAtomicNum(<span class="keyword">const</span> <span class="keywordtype">char</span> *);
<a name="l00173"></a>00173 <span class="keywordtype">int</span> GetAtomicNum(<span class="keyword">const</span> <span class="keywordtype">char</span> *, <span class="keywordtype">int</span> &iso);
<a name="l00175"></a>00175 <span class="keywordtype">int</span> GetAtomicNum(std::string name, <span class="keywordtype">int</span> &iso);
<a name="l00177"></a>00177 <span class="keyword">const</span> <span class="keywordtype">char</span> *GetSymbol(<span class="keywordtype">int</span>);
<a name="l00179"></a>00179 <span class="keywordtype">double</span> GetVdwRad(<span class="keywordtype">int</span>);
<a name="l00181"></a>00181 <span class="keywordtype">double</span> GetCovalentRad(<span class="keywordtype">int</span>);
<a name="l00184"></a>00184 <span class="keywordtype">double</span> GetMass(<span class="keywordtype">int</span>);
<a name="l00187"></a>00187 <span class="keywordtype">double</span> CorrectedBondRad(<span class="keywordtype">int</span>,<span class="keywordtype">int</span> = 3); <span class="comment">// atomic #, hybridization</span>
<a name="l00190"></a>00190 <span class="comment"></span> <span class="keywordtype">double</span> CorrectedVdwRad(<span class="keywordtype">int</span>,<span class="keywordtype">int</span> = 3); <span class="comment">// atomic #, hybridization</span>
<a name="l00192"></a>00192 <span class="comment"></span> <span class="keywordtype">int</span> GetMaxBonds(<span class="keywordtype">int</span>);
<a name="l00194"></a>00194 <span class="keywordtype">double</span> GetElectroNeg(<span class="keywordtype">int</span>);
<a name="l00196"></a>00196 <span class="keywordtype">double</span> GetAllredRochowElectroNeg(<span class="keywordtype">int</span>);
<a name="l00198"></a>00198 <span class="keywordtype">double</span> GetIonization(<span class="keywordtype">int</span>);
<a name="l00200"></a>00200 <span class="keywordtype">double</span> GetElectronAffinity(<span class="keywordtype">int</span>);
<a name="l00202"></a>00202 std::vector<double> GetRGB(<span class="keywordtype">int</span>);
<a name="l00204"></a>00204 std::string GetName(<span class="keywordtype">int</span>);
<a name="l00205"></a>00205 };
<a name="l00206"></a>00206
<a name="l00207"></a>00207 <span class="comment">// class introduction in data.cpp</span>
<a name="l00208"></a><a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml">00208</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml" title="Table of atomic isotope masses.">OBIsotopeTable</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml" title="Base data table class, handles reading data files.">OBGlobalDataBase</a>
<a name="l00209"></a>00209 {
<a name="l00210"></a>00210 std::vector<std::vector<std::pair <unsigned int, double> > > _isotopes;
<a name="l00211"></a>00211
<a name="l00212"></a>00212 <span class="keyword">public</span>:
<a name="l00213"></a>00213
<a name="l00214"></a>00214 <a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml" title="Table of atomic isotope masses.">OBIsotopeTable</a>(<span class="keywordtype">void</span>);
<a name="l00215"></a><a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml#a509d31ff06b39b2db2a538be6eef77a1">00215</a> <a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml#a509d31ff06b39b2db2a538be6eef77a1">~OBIsotopeTable</a>() {}
<a name="l00216"></a>00216
<a name="l00218"></a><a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml#aab7c531e5ffc5174e57a85e853931534">00218</a> <span class="keywordtype">size_t</span> <a class="code" href="classOpenBabel_1_1OBIsotopeTable.shtml#aab7c531e5ffc5174e57a85e853931534">GetSize</a>() { <span class="keywordflow">return</span> _isotopes.size(); }
<a name="l00219"></a>00219
<a name="l00220"></a>00220 <span class="keywordtype">void</span> ParseLine(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00223"></a>00223 <span class="keywordtype">double</span> GetExactMass(<span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> atomicNum,
<a name="l00224"></a>00224 <span class="keyword">const</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> isotope = 0);
<a name="l00225"></a>00225 };
<a name="l00226"></a>00226
<a name="l00227"></a>00227 <span class="comment">// class introduction in data.cpp</span>
<a name="l00228"></a><a class="code" href="classOpenBabel_1_1OBTypeTable.shtml">00228</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBTypeTable.shtml" title="Atom Type Translation Table.">OBTypeTable</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml" title="Base data table class, handles reading data files.">OBGlobalDataBase</a>
<a name="l00229"></a>00229 {
<a name="l00230"></a>00230 <span class="keywordtype">int</span> _linecount;
<a name="l00231"></a>00231 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> _ncols,_nrows;
<a name="l00232"></a>00232 <span class="keywordtype">int</span> _from,_to;
<a name="l00233"></a>00233 std::vector<std::string> _colnames;
<a name="l00234"></a>00234 std::vector<std::vector<std::string> > _table;
<a name="l00235"></a>00235
<a name="l00236"></a>00236 <span class="keyword">public</span>:
<a name="l00237"></a>00237
<a name="l00238"></a>00238 <a class="code" href="classOpenBabel_1_1OBTypeTable.shtml" title="Atom Type Translation Table.">OBTypeTable</a>(<span class="keywordtype">void</span>);
<a name="l00239"></a><a class="code" href="classOpenBabel_1_1OBTypeTable.shtml#a72cd4a33759982430a7db60c3d392fee">00239</a> <a class="code" href="classOpenBabel_1_1OBTypeTable.shtml#a72cd4a33759982430a7db60c3d392fee">~OBTypeTable</a>() {}
<a name="l00240"></a>00240
<a name="l00241"></a>00241 <span class="keywordtype">void</span> ParseLine(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00242"></a>00242
<a name="l00244"></a><a class="code" href="classOpenBabel_1_1OBTypeTable.shtml#aab7c531e5ffc5174e57a85e853931534">00244</a> <span class="keywordtype">size_t</span> <a class="code" href="classOpenBabel_1_1OBTypeTable.shtml#aab7c531e5ffc5174e57a85e853931534">GetSize</a>() { <span class="keywordflow">return</span> _table.size(); }
<a name="l00245"></a>00245
<a name="l00247"></a>00247 <span class="keywordtype">bool</span> SetFromType(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00249"></a>00249 <span class="keywordtype">bool</span> SetToType(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00251"></a>00251 <span class="keywordtype">bool</span> Translate(<span class="keywordtype">char</span> *to, <span class="keyword">const</span> <span class="keywordtype">char</span> *from); <span class="comment">// to, from</span>
<a name="l00254"></a>00254 <span class="comment"></span> <span class="keywordtype">bool</span> Translate(std::string &to, <span class="keyword">const</span> std::string &from); <span class="comment">// to, from</span>
<a name="l00257"></a>00257 <span class="comment"></span> std::string Translate(<span class="keyword">const</span> std::string &from);
<a name="l00258"></a>00258
<a name="l00260"></a>00260 std::string GetFromType();
<a name="l00262"></a>00262 std::string GetToType();
<a name="l00263"></a>00263 };
<a name="l00264"></a>00264
<a name="l00270"></a><a class="code" href="classOpenBabel_1_1OBResidueData.shtml">00270</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBResidueData.shtml" title="Table of common biomolecule residues (for PDB or other files).">OBResidueData</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml" title="Base data table class, handles reading data files.">OBGlobalDataBase</a>
<a name="l00271"></a>00271 {
<a name="l00272"></a>00272 <span class="keywordtype">int</span> _resnum;
<a name="l00273"></a>00273 std::vector<std::string> _resname;
<a name="l00274"></a>00274 std::vector<std::vector<std::string> > _resatoms;
<a name="l00275"></a>00275 std::vector<std::vector<std::pair<std::string,int> > > _resbonds;
<a name="l00276"></a>00276
<a name="l00277"></a>00277 <span class="comment">//variables used only temporarily for parsing resdata.txt</span>
<a name="l00278"></a>00278 std::vector<std::string> _vatmtmp;
<a name="l00279"></a>00279 std::vector<std::pair<std::string,int> > _vtmp;
<a name="l00280"></a>00280 <span class="keyword">public</span>:
<a name="l00281"></a>00281
<a name="l00282"></a>00282 <a class="code" href="classOpenBabel_1_1OBResidueData.shtml" title="Table of common biomolecule residues (for PDB or other files).">OBResidueData</a>();
<a name="l00283"></a>00283 <span class="keywordtype">void</span> ParseLine(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00284"></a>00284
<a name="l00286"></a><a class="code" href="classOpenBabel_1_1OBResidueData.shtml#aab7c531e5ffc5174e57a85e853931534">00286</a> <span class="keywordtype">size_t</span> <a class="code" href="classOpenBabel_1_1OBResidueData.shtml#aab7c531e5ffc5174e57a85e853931534">GetSize</a>() { <span class="keywordflow">return</span> _resname.size(); }
<a name="l00287"></a>00287
<a name="l00291"></a>00291 <span class="keywordtype">bool</span> SetResName(<span class="keyword">const</span> std::string &);
<a name="l00294"></a>00294 <span class="keywordtype">int</span> LookupBO(<span class="keyword">const</span> std::string &);
<a name="l00297"></a>00297 <span class="keywordtype">int</span> LookupBO(<span class="keyword">const</span> std::string &, <span class="keyword">const</span> std::string&);
<a name="l00301"></a>00301 <span class="keywordtype">bool</span> LookupType(<span class="keyword">const</span> std::string &,std::string&,<span class="keywordtype">int</span>&);
<a name="l00305"></a>00305 <span class="keywordtype">bool</span> AssignBonds(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &,<a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &);
<a name="l00306"></a>00306 };
<a name="l00307"></a>00307
<a name="l00308"></a>00308 } <span class="comment">// end namespace OpenBabel</span>
<a name="l00309"></a>00309
<a name="l00310"></a>00310 <span class="preprocessor">#endif //DATA_H</span>
<a name="l00311"></a>00311 <span class="preprocessor"></span>
</pre></div></div>
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