descriptor.h

Go to the documentation of this file.
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.sourceforge.net/>
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/plugin.h>
00027 
00028 namespace OpenBabel
00029 {
00030 class OBBase; //Forward declaration; used only as pointer.
00031 
00032 // Class introduction in descriptor.cpp
00033 class OBAPI OBDescriptor : public OBPlugin
00034 {
00035   MAKE_PLUGIN(OBDescriptor)
00036 
00037   public:
00038     const char* TypeID(){return "descriptors";};
00039 
00041   virtual double Predict(OBBase* pOb){return std::numeric_limits<double>::quiet_NaN();}
00042 
00044   double PredictAndSave(OBBase* pOb);
00045 
00047   virtual double GetStringValue(OBBase* pOb, std::string& svalue);
00048 
00050   virtual bool Compare(OBBase* pOb, std::istream& ss, bool noEval);
00051   
00055   virtual bool Display(std::string&txt, const char* param, const char* ID=NULL);
00056 
00058   static bool FilterCompare(OBBase* pOb, std::istream& ss, bool noEval);
00059   
00061   static void AddProperties(OBBase* pOb, const std::string& DescrList);
00062 
00064   static void DeleteProperties(OBBase* pOb, const std::string& DescrList);
00065 
00068   static std::string GetValues(OBBase* pOb, const std::string& DescrList);
00069 
00070 protected:
00072   static std::string GetIdentifier(std::istream& optionText);
00073 
00074   static double ParsePredicate(std::istream& optionText, char& ch1, char& ch2, std::string& svalue);
00075 
00078   static bool ReadStringFromFilter(std::istream& ss, std::string& result);
00079 
00082   static bool CompareStringWithFilter(std::istream& optionText, std::string& s, bool noEval, bool NoCompOK=false);
00083 
00084   // Treats _ as not a punctuation character
00085   static bool ispunctU(char ch)
00086   {
00087     return ispunct(ch) && ch!='_';
00088   }
00089 
00091   static bool MatchPairData(OBBase* pOb, std::string& s);
00092 
00093 };
00094 
00095 template <class T>
00096 static bool DoComparison(char ch1, char ch2, T& val, T& filterval)
00097 {
00098   switch(ch1)
00099   {
00100   case (0):  //no comparison operator is same as =
00101   case('='):
00102   return val==filterval; //**needs a better floating point comparison** 
00103   case('!'):
00104   return val!=filterval; //**needs a better floating point comparison** 
00105   case('>'):              
00106   if(ch2=='=')
00107     return val>=filterval;
00108   else
00109     return val>filterval;
00110   case('<'):              
00111   if(ch2=='=')
00112     return val<=filterval;
00113   else
00114     return val<filterval;
00115   }
00116   return false;
00117 }
00118 
00119 }//namespace
00120 #endif
00121
descriptor.h

navigation

search
