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<div class="title">descriptor.h</div> </div>
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<a href="descriptor_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">descriptor.h - Base class for molecular descriptors</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 2007 by 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_DESCRIPTOR_H</span>
<a name="l00020"></a>00020 <span class="preprocessor"></span><span class="preprocessor">#define OB_DESCRIPTOR_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span>
<a name="l00022"></a>00022 <span class="preprocessor">#include <string></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <sstream></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <limits></span>
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00027"></a>00027 <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="l00028"></a>00028
<a name="l00029"></a>00029 <span class="keyword">namespace </span>OpenBabel
<a name="l00030"></a>00030 {
<a name="l00031"></a>00031 <span class="keyword">class </span>OBBase; <span class="comment">//Forward declaration; used only as pointer.</span>
<a name="l00032"></a>00032
<a name="l00033"></a>00033 <span class="comment">// Class introduction in descriptor.cpp</span>
<a name="l00034"></a><a class="code" href="classOpenBabel_1_1OBDescriptor.shtml">00034</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</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="l00035"></a>00035 {
<a name="l00036"></a>00036 <a class="code" href="group__plugins.shtml#gadd740e2a386b7db3e1f0e271cbe8a3f1">MAKE_PLUGIN</a>(<a class="code" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</a>)
<a name="l00037"></a>00037
<a name="l00038"></a>00038 <span class="keyword">public</span>:
<a name="l00039"></a><a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#a45db88b29eb37e9dd105bf4032e421d2">00039</a> <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#a45db88b29eb37e9dd105bf4032e421d2" title="Redefined by each plugin type: "formats", "fingerprints", etc.">TypeID</a>(){<span class="keywordflow">return</span> <span class="stringliteral">"descriptors"</span>;};
<a name="l00040"></a>00040
<a name="l00042"></a><a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#a21c9550baf45496df7f4b4ee9e494683">00042</a> <span class="keyword">virtual</span> <span class="keywordtype">double</span> Predict(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* <span class="comment">/* pOb */</span>, std::string* <span class="comment">/* param */</span> =NULL)
<a name="l00043"></a>00043 {<span class="keywordflow">return</span> std::numeric_limits<double>::quiet_NaN();}
<a name="l00044"></a>00044
<a name="l00046"></a>00046 <span class="keywordtype">double</span> PredictAndSave(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, std::string* param=NULL);
<a name="l00047"></a>00047
<a name="l00049"></a>00049 <span class="keyword">virtual</span> <span class="keywordtype">double</span> GetStringValue(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, std::string& svalue, std::string* param=NULL);
<a name="l00050"></a>00050
<a name="l00052"></a>00052 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> Compare(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, std::istream& ss, <span class="keywordtype">bool</span> noEval, std::string* param=NULL);
<a name="l00053"></a>00053
<a name="l00057"></a>00057 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> Display(std::string& txt, <span class="keyword">const</span> <span class="keywordtype">char</span>* param, <span class="keyword">const</span> <span class="keywordtype">char</span>* ID=NULL);
<a name="l00058"></a>00058
<a name="l00061"></a><a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#ac9b3638a021a9cafc06d8e7059907740">00061</a> <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#ac9b3638a021a9cafc06d8e7059907740">Order</a>(<span class="keywordtype">double</span> p1, <span class="keywordtype">double</span> p2){ <span class="keywordflow">return</span> p1<p2; }
<a name="l00062"></a><a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#ada86af1dfb13dd68c119d412480c78c3">00062</a> <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#ada86af1dfb13dd68c119d412480c78c3">Order</a>(std::string s1, std::string s2){ <span class="keywordflow">return</span> s1<s2; }
<a name="l00063"></a>00063
<a name="l00065"></a>00065 <span class="keyword">static</span> <span class="keywordtype">bool</span> FilterCompare(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, std::istream& ss, <span class="keywordtype">bool</span> noEval);
<a name="l00066"></a>00066
<a name="l00068"></a>00068 <span class="keyword">static</span> <span class="keywordtype">void</span> AddProperties(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <span class="keyword">const</span> std::string& DescrList);
<a name="l00069"></a>00069
<a name="l00071"></a>00071 <span class="keyword">static</span> <span class="keywordtype">void</span> DeleteProperties(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <span class="keyword">const</span> std::string& DescrList);
<a name="l00072"></a>00072
<a name="l00075"></a>00075 <span class="keyword">static</span> std::string GetValues(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <span class="keyword">const</span> std::string& DescrList);
<a name="l00076"></a>00076
<a name="l00078"></a>00078 <span class="keyword">static</span> std::pair<std::string, std::string> GetIdentifier(std::istream& optionText);
<a name="l00079"></a>00079
<a name="l00080"></a>00080 <span class="keyword">protected</span>:
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <span class="keyword">static</span> <span class="keywordtype">double</span> ParsePredicate(std::istream& optionText, <span class="keywordtype">char</span>& ch1, <span class="keywordtype">char</span>& ch2, std::string& svalue);
<a name="l00083"></a>00083
<a name="l00086"></a>00086 <span class="keyword">static</span> <span class="keywordtype">bool</span> ReadStringFromFilter(std::istream& ss, std::string& result);
<a name="l00087"></a>00087
<a name="l00090"></a>00090 <span class="keyword">static</span> <span class="keywordtype">bool</span> CompareStringWithFilter(std::istream& optionText, std::string& s, <span class="keywordtype">bool</span> noEval, <span class="keywordtype">bool</span> NoCompOK=<span class="keyword">false</span>);
<a name="l00091"></a>00091
<a name="l00092"></a>00092 <span class="comment">// Treats _ as not a punctuation character</span>
<a name="l00093"></a><a class="code" href="classOpenBabel_1_1OBDescriptor.shtml#a865d2be70640a96f185bf78dcaaea8b2">00093</a> <span class="keyword">static</span> <span class="keywordtype">bool</span> ispunctU(<span class="keywordtype">char</span> ch)
<a name="l00094"></a>00094 {
<a name="l00095"></a>00095 <span class="keywordflow">return</span> ispunct(ch) && ch!=<span class="charliteral">'_'</span>;
<a name="l00096"></a>00096 }
<a name="l00097"></a>00097
<a name="l00099"></a>00099 <span class="keyword">static</span> <span class="keywordtype">bool</span> MatchPairData(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, std::string& s);
<a name="l00100"></a>00100 };
<a name="l00101"></a>00101
<a name="l00102"></a>00102 <span class="keyword">template</span> <<span class="keyword">class</span> T>
<a name="l00103"></a><a class="code" href="namespaceOpenBabel.shtml#aabfb2457435c6dd85d16016101b3e4d7">00103</a> <span class="keyword">static</span> <span class="keywordtype">bool</span> <a class="code" href="namespaceOpenBabel.shtml#aabfb2457435c6dd85d16016101b3e4d7">DoComparison</a>(<span class="keywordtype">char</span> ch1, <span class="keywordtype">char</span> ch2, <a class="code" href="namespaceOpenBabel_1_1OBResidueIndex.shtml#abc5c98fcc1211af2b80116dd6e0a035da21f40778b7db9343a6ca75ec2c41ccce">T</a>& val, <a class="code" href="namespaceOpenBabel_1_1OBResidueIndex.shtml#abc5c98fcc1211af2b80116dd6e0a035da21f40778b7db9343a6ca75ec2c41ccce">T</a>& filterval)
<a name="l00104"></a>00104 {
<a name="l00105"></a>00105 <span class="keywordflow">switch</span>(ch1)
<a name="l00106"></a>00106 {
<a name="l00107"></a>00107 <span class="keywordflow">case</span> (0): <span class="comment">//no comparison operator is same as =</span>
<a name="l00108"></a>00108 <span class="keywordflow">case</span>(<span class="charliteral">'='</span>):
<a name="l00109"></a>00109 <span class="keywordflow">return</span> val==filterval; <span class="comment">//**needs a better floating point comparison**</span>
<a name="l00110"></a>00110 <span class="keywordflow">case</span>(<span class="charliteral">'!'</span>):
<a name="l00111"></a>00111 <span class="keywordflow">return</span> val!=filterval; <span class="comment">//**needs a better floating point comparison**</span>
<a name="l00112"></a>00112 <span class="keywordflow">case</span>(<span class="charliteral">'>'</span>):
<a name="l00113"></a>00113 <span class="keywordflow">if</span>(ch2==<span class="charliteral">'='</span>)
<a name="l00114"></a>00114 <span class="keywordflow">return</span> val>=filterval;
<a name="l00115"></a>00115 <span class="keywordflow">else</span>
<a name="l00116"></a>00116 <span class="keywordflow">return</span> val>filterval;
<a name="l00117"></a>00117 <span class="keywordflow">case</span>(<span class="charliteral">'<'</span>):
<a name="l00118"></a>00118 <span class="keywordflow">if</span>(ch2==<span class="charliteral">'='</span>)
<a name="l00119"></a>00119 <span class="keywordflow">return</span> val<=filterval;
<a name="l00120"></a>00120 <span class="keywordflow">else</span>
<a name="l00121"></a>00121 <span class="keywordflow">return</span> val<filterval;
<a name="l00122"></a>00122 }
<a name="l00123"></a>00123 <span class="keywordflow">return</span> <span class="keyword">false</span>;
<a name="l00124"></a>00124 }
<a name="l00125"></a>00125
<a name="l00126"></a>00126 }<span class="comment">//namespace</span>
<a name="l00127"></a>00127 <span class="preprocessor">#endif</span>
<a name="l00128"></a>00128 <span class="preprocessor"></span>
</pre></div></div>
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