Open Babel: descriptor.h Source File

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# descriptor.h

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    00001 /**********************************************************************
    00002 descriptor.h - Base class for molecular descriptors
    00003
    00004 Copyright (C) 2007 by Chris Morley
    00005
    00006 This file is part of the Open Babel project.
    00007 For more information, see <http://openbabel.org/>
    00008
    00009 This program is free software; you can redistribute it and/or modify
    00010 it under the terms of the GNU General Public License as published by
    00011 the Free Software Foundation version 2 of the License.
    00012
    00013 This program is distributed in the hope that it will be useful,
    00014 but WITHOUT ANY WARRANTY; without even the implied warranty of
    00015 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00016 GNU General Public License for more details.
    00017 ***********************************************************************/
    00018
    00019 #ifndef OB_DESCRIPTOR_H
    00020 #define OB_DESCRIPTOR_H
    00021
    00022 #include <string>
    00023 #include <sstream>
    00024 #include <limits>
    00025
    00026 #include <openbabel/babelconfig.h>
    00027 #include <openbabel/plugin.h>
    00028
    00029 namespace OpenBabel
    00030 {
    00031 class OBBase; //Forward declaration; used only as pointer.
    00032
    00033 // Class introduction in descriptor.cpp
    00034 class OBAPI OBDescriptor : public OBPlugin
    00035 {
    00036   MAKE_PLUGIN(OBDescriptor)
    00037
    00038 public:
    00039   const char* TypeID(){return "descriptors";};
    00040
    00042   virtual double Predict(OBBase* /* pOb */, std::string* /* param */ =NULL)
    00043   {return std::numeric_limits<double>::quiet_NaN();}
    00044
    00046   double PredictAndSave(OBBase* pOb, std::string* param=NULL);
    00047
    00049   virtual double GetStringValue(OBBase* pOb, std::string& svalue, std::string* param=NULL);
    00050
    00052   virtual bool Compare(OBBase* pOb, std::istream& ss, bool noEval, std::string* param=NULL);
    00053
    00057   virtual bool Display(std::string& txt, const char* param, const char* ID=NULL);
    00058
    00061   virtual bool Order(double p1, double p2){ return p1<p2; }
    00062   virtual bool Order(std::string s1, std::string s2){ return s1<s2; }
    00063
    00065   static bool FilterCompare(OBBase* pOb, std::istream& ss, bool noEval);
    00066
    00068   static void AddProperties(OBBase* pOb, const std::string& DescrList);
    00069
    00071   static void DeleteProperties(OBBase* pOb, const std::string& DescrList);
    00072
    00075   static std::string GetValues(OBBase* pOb, const std::string& DescrList);
    00076
    00078   static std::pair<std::string, std::string> GetIdentifier(std::istream& optionText);
    00079
    00080 protected:
    00081
    00082   static double ParsePredicate(std::istream& optionText, char& ch1, char& ch2, std::string& svalue);
    00083
    00086   static bool ReadStringFromFilter(std::istream& ss, std::string& result);
    00087
    00090   static bool CompareStringWithFilter(std::istream& optionText, std::string& s, bool noEval, bool NoCompOK=false);
    00091
    00092   // Treats _ as not a punctuation character
    00093   static bool ispunctU(char ch)
    00094   {
    00095     return ispunct(ch) && ch!='_';
    00096   }
    00097
    00099   static bool MatchPairData(OBBase* pOb, std::string& s);
    00100 };
    00101
    00102 template <class T>
    00103 static bool DoComparison(char ch1, char ch2, T& val, T& filterval)
    00104 {
    00105   switch(ch1)
    00106   {
    00107   case (0):  //no comparison operator is same as =
    00108   case('='):
    00109   return val==filterval; //**needs a better floating point comparison**
    00110   case('!'):
    00111   return val!=filterval; //**needs a better floating point comparison**
    00112   case('>'):
    00113   if(ch2=='=')
    00114     return val>=filterval;
    00115   else
    00116     return val>filterval;
    00117   case('<'):
    00118   if(ch2=='=')
    00119     return val<=filterval;
    00120   else
    00121     return val<filterval;
    00122   }
    00123   return false;
    00124 }
    00125
    00126 }//namespace
    00127 #endif
    00128

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