00001 /********************************************************************** 00002 obmolecformat.h - Subclass of OBFormat for conversion of OBMol. 00003 00004 Copyright (C) 2005 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_MOLECULEFORMAT_H 00020 #define OB_MOLECULEFORMAT_H 00021 00022 #ifdef _MSC_VER 00023 #include <hash_map> 00024 #endif 00025 00026 #include <openbabel/mol.h> 00027 #include <openbabel/babelconfig.h> 00028 #include <openbabel/obconversion.h> 00029 #include <typeinfo> 00030 00031 namespace OpenBabel { 00032 00033 // This macro is used in DLL builds. If it has not 00034 // been set in babelconfig.h, define it as nothing. 00035 #ifndef OBCOMMON 00036 #define OBCOMMON 00037 #endif 00038 00052 class OBCOMMON OBMoleculeFormat : public OBFormat 00053 { 00054 private: 00055 static bool OptionsRegistered; 00056 static std::map<std::string, OBMol*> IMols; 00057 static OBMol* _jmol; 00058 static std::vector<OBMol> MolArray; 00059 static bool StoredMolsReady; 00060 00061 public: 00062 00063 OBMoleculeFormat() 00064 { 00065 if(!OptionsRegistered) 00066 { 00067 OptionsRegistered=true; 00068 OBConversion::RegisterOptionParam("b", this, 0, OBConversion::INOPTIONS); 00069 OBConversion::RegisterOptionParam("s", this, 0, OBConversion::INOPTIONS); 00070 OBConversion::RegisterOptionParam("title", this, 1,OBConversion::GENOPTIONS); 00071 OBConversion::RegisterOptionParam("addtotitle", this, 1,OBConversion::GENOPTIONS); 00072 OBConversion::RegisterOptionParam("property", this, 2, OBConversion::GENOPTIONS); 00073 OBConversion::RegisterOptionParam("C", this, 0,OBConversion::GENOPTIONS); 00074 OBConversion::RegisterOptionParam("j", this, 0,OBConversion::GENOPTIONS); 00075 OBConversion::RegisterOptionParam("join", this, 0,OBConversion::GENOPTIONS); 00076 OBConversion::RegisterOptionParam("separate", this, 0,OBConversion::GENOPTIONS); 00077 00078 //The follow are OBMol options, which should not be in OBConversion. 00079 //But here isn't entirely appropriate either, since one could have 00080 //OBMol formats loaded but which don't derived from this class. 00081 //However, this possibility is remote. 00082 OBConversion::RegisterOptionParam("s", NULL, 1,OBConversion::GENOPTIONS); 00083 OBConversion::RegisterOptionParam("v", NULL, 1,OBConversion::GENOPTIONS); 00084 OBConversion::RegisterOptionParam("h", NULL, 0,OBConversion::GENOPTIONS); 00085 OBConversion::RegisterOptionParam("d", NULL, 0,OBConversion::GENOPTIONS); 00086 OBConversion::RegisterOptionParam("b", NULL, 0,OBConversion::GENOPTIONS); 00087 OBConversion::RegisterOptionParam("c", NULL, 0,OBConversion::GENOPTIONS); 00088 OBConversion::RegisterOptionParam("p", NULL, 0,OBConversion::GENOPTIONS); 00089 OBConversion::RegisterOptionParam("t", NULL, 0,OBConversion::GENOPTIONS); 00090 OBConversion::RegisterOptionParam("k", NULL, 0,OBConversion::GENOPTIONS); 00091 OBConversion::RegisterOptionParam("filter", NULL, 1,OBConversion::GENOPTIONS); 00092 OBConversion::RegisterOptionParam("add", NULL, 1,OBConversion::GENOPTIONS); 00093 OBConversion::RegisterOptionParam("delete", NULL, 1,OBConversion::GENOPTIONS); 00094 OBConversion::RegisterOptionParam("append", NULL, 1,OBConversion::GENOPTIONS); 00095 } 00096 } 00097 00099 static bool ReadChemObjectImpl(OBConversion* pConv, OBFormat*); 00101 static bool WriteChemObjectImpl(OBConversion* pConv, OBFormat*); 00102 00104 virtual bool ReadChemObject(OBConversion* pConv) 00105 { return ReadChemObjectImpl(pConv, this);} 00106 00108 virtual bool WriteChemObject(OBConversion* pConv) 00109 { return WriteChemObjectImpl(pConv, this);} 00110 00112 00113 00114 00115 static bool DeferMolOutput(OBMol* pmol, OBConversion* pConv, OBFormat* pF); 00117 static bool OutputDeferredMols(OBConversion* pConv); 00119 static bool DeleteDeferredMols(); 00121 static OBMol* MakeCombinedMolecule(OBMol* pFirst, OBMol* pSecond); 00123 00124 #ifdef _MSC_VER 00125 typedef stdext::hash_map<std::string, unsigned> NameIndexType; 00126 #else 00127 typedef std::map<std::string, unsigned> NameIndexType; 00128 #endif 00129 00130 // documentation in obmolecformat.cpp 00131 static bool ReadNameIndex(NameIndexType& index, const std::string& datafilename, 00132 OBFormat* pInFormat); 00133 00135 const std::type_info& GetType() 00136 { 00137 return typeid(OBMol*); 00138 } 00140 00141 }; 00142 00143 } 00144 #endif //OB_MOLECULEFORMAT_H 00145
This file is part of the documentation for Open Babel, version 2.2.0.
1.5.6.