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.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
