Open Babel: plugin.h Source File

Go to the documentation of this file.
00001 /**********************************************************************
00002 plugin.h - facilitates construction of plugin classes
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, but
00014 WITHOUT ANY WARRANTY; without even the implied warranty of
00015 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00016 General Public License for more details.
00017 ***********************************************************************/
00018 
00019 #ifndef OB_PLUGIN_H
00020 #define OB_PLUGIN_H
00021 
00022 #include <openbabel/babelconfig.h>
00023 #include <string>
00024 #include <iostream>
00025 #include <vector>
00026 #include <map>
00027 #include <sstream>
00028 #include <cstring>
00029 
00030 #ifndef OBERROR
00031  #define OBERROR
00032 #endif
00033 
00034 namespace OpenBabel
00035 {
00038 
00040 struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
00041 {
00042   bool operator()(const char* p1,const char* p2) const
00043   { return strcasecmp(p1,p2)<0; }
00044 };
00045 
00051 class OBERROR OBPlugin
00052 {
00053 public:
00054 
00055   //Maps of thistype are used to store
00056   // (a)a list of the plugin types in OBPlugin, and
00057   // (b)a list of the sub-types in each type class derived from OBPlugin.
00058   typedef std::map<const char*, OBPlugin*, CharPtrLess> PluginMapType;
00059   typedef PluginMapType::const_iterator PluginIterator;
00060 
00062   virtual ~OBPlugin(){};
00063 
00065   virtual const char* Description() { return NULL;} ;
00066 
00068   virtual const char* TypeID(){ return "plugins"; }
00069 
00075   virtual bool Display(std::string&txt, const char* param, const char* ID=NULL);
00076 
00081   virtual OBPlugin* MakeInstance(const std::vector<std::string>&){return NULL;}
00082 
00085   virtual void Init(){};
00086 
00089   static OBPlugin* GetPlugin(const char* Type, const char* ID);
00090 
00092   const char* GetID()const{return _id;};
00093 
00097   static bool ListAsVector(const char* PluginID, const char* param, std::vector<std::string>& vlist);
00098 
00100   static void List(const char* PluginID, const char* param=NULL, std::ostream* os=&std::cout);
00101 
00103   static std::string ListAsString(const char* PluginID, const char* param=NULL);
00104 
00106   static std::string FirstLine(const char* txt);
00107 
00110   static PluginIterator Begin(const char* PluginID)
00111   {
00112     if( !strcmp(PluginID, "plugins") || GetTypeMap(PluginID)!=PluginMap())
00113       return GetTypeMap(PluginID).begin();
00114     else
00115       return PluginMap().end();
00116   }
00117 
00118   static PluginIterator End(const char* PluginID)
00119   {
00120     return GetTypeMap(PluginID).end();
00121   }
00122 
00124   virtual PluginMapType& GetMap() const =0;
00125 
00126 protected:
00129   static PluginMapType& PluginMap()
00130   {
00131     static PluginMapType m;
00132     return m;
00133   }
00134 
00136   static PluginMapType& GetTypeMap(const char* PluginID);
00137 
00140   static OBPlugin* BaseFindType(PluginMapType& Map, const char* ID);
00141 
00142 protected:
00143   const char* _id;
00144 };
00145 
00146 #if defined(__CYGWIN__) || defined(__MINGW32__)
00147 
00148 //Macro to be added to definition of the base class
00149 #define MAKE_PLUGIN(BaseClass)\
00150 protected:\
00151 static PluginMapType& Map();\
00152 virtual PluginMapType& GetMap()const{return Map();}\
00153 public:\
00154 static BaseClass*& Default(){static BaseClass* d;return d;}\
00155   BaseClass(const char* ID, bool IsDefault=false)\
00156  {_id=ID;if(ID&&*ID){if(IsDefault || Map().empty()) Default() = this;\
00157  Map()[ID]=this;PluginMap()[TypeID()] =this;}}\
00158 static BaseClass* FindType(const char* ID)\
00159  {if(!ID || *ID==0 || *ID==' ') return Default();\
00160  return static_cast<BaseClass*>(BaseFindType(Map(),ID));}
00161 
00162 #define PLUGIN_CPP_FILE(BaseClass)\
00163 OBPlugin::PluginMapType& BaseClass::Map()\
00164 { static OBPlugin::PluginMapType map; return map; }
00165 
00166 #else // __CYGWIN__ || __MINGW32__
00167 
00168 //Macro to be added to definition of the base class
00169 #define MAKE_PLUGIN(BaseClass)\
00170 protected:\
00171 static PluginMapType& Map(){static PluginMapType m;return m;}\
00172 virtual PluginMapType& GetMap()const{return Map();}\
00173 public:\
00174 static BaseClass*& Default(){static BaseClass* d;return d;}\
00175   BaseClass(const char* ID, bool IsDefault=false)\
00176  {_id=ID;if(ID&&*ID){if(IsDefault || Map().empty()) Default() = this;\
00177  Map()[ID]=this;PluginMap()[TypeID()] =this;}}\
00178 static BaseClass* FindType(const char* ID)\
00179  {if(!ID || *ID==0 || *ID==' ') return Default();\
00180  return static_cast<BaseClass*>(BaseFindType(Map(),ID));}
00181 
00182 #endif // __CYGWIN__ || __MINGW32__
00183 
00312 
00320 /*\@}*/
00321 
00322 #ifndef SWIG // Skipped by SWIG (for the moment)
00323 
00324 #ifndef USING_DYNAMIC_LIBS
00325 
00326 #define OB_STATIC_PLUGIN(className,instanceName) \
00327   class className; \
00328   OBAPI EXTERN className instanceName;
00329 
00330   // formats
00331   OB_STATIC_PLUGIN(ACRFormat, theACRFormat);
00332   OB_STATIC_PLUGIN(ADFOutputFormat, theADFOutputFormat);
00333   OB_STATIC_PLUGIN(ADFInputFormat, theADFInputFormat);
00334   OB_STATIC_PLUGIN(AlchemyFormat, theAlchemyFormat);
00335   OB_STATIC_PLUGIN(AmberPrepFormat, theAmberPrepFormat);
00336   OB_STATIC_PLUGIN(OBAPIInterface, theOBAPIInterface);
00337   OB_STATIC_PLUGIN(BallStickFormat, theBallStickFormat);
00338   OB_STATIC_PLUGIN(BGFFormat, theBGFFormat);
00339   OB_STATIC_PLUGIN(BoxFormat, theBoxFormat);
00340   OB_STATIC_PLUGIN(CacaoFormat, theCacaoFormat);
00341   OB_STATIC_PLUGIN(CacheFormat, theCacheFormat);
00342   OB_STATIC_PLUGIN(CARFormat, theCARFormat);
00343   OB_STATIC_PLUGIN(CCCFormat, theCCCFormat);
00344   OB_STATIC_PLUGIN(CHEM3D1Format, theCHEM3D1Format);
00345   OB_STATIC_PLUGIN(CHEM3D2Format, theCHEM3D2Format);
00346   OB_STATIC_PLUGIN(ChemDrawBinaryFormat, theChemDrawBinaryFormat);
00347   OB_STATIC_PLUGIN(ChemDrawFormat, theChemDrawFormat);
00348   OB_STATIC_PLUGIN(ChemKinFormat, theChemKinFormat);
00349   OB_STATIC_PLUGIN(CHTFormat, theCHTFormat);
00350   OB_STATIC_PLUGIN(CIFFormat, theCIFFormat);
00351   OB_STATIC_PLUGIN(CopyFormat, theCopyFormat);
00352   OB_STATIC_PLUGIN(CRK2DFormat, theCRK2DFormat);
00353   OB_STATIC_PLUGIN(CRK3DFormat, theCRK3DFormat);
00354   OB_STATIC_PLUGIN(CSRFormat, theCSRFormat);
00355   OB_STATIC_PLUGIN(CSSRFormat, theCSSRFormat);
00356   OB_STATIC_PLUGIN(DlpolyConfigFormat, theDlpolyConfigFormat);
00357   OB_STATIC_PLUGIN(DlpolyHISTORYFormat, theDlpolyHISTORYFormat);
00358   OB_STATIC_PLUGIN(DMolFormat, theDMolFormat);
00359   OB_STATIC_PLUGIN(FASTAFormat, theFASTAFormat);
00360   OB_STATIC_PLUGIN(FastSearchFormat, theFastSearchFormat);
00361   OB_STATIC_PLUGIN(FCHKFormat, theFCHKFormat);
00362   OB_STATIC_PLUGIN(FEATFormat, theFEATFormat);
00363   OB_STATIC_PLUGIN(FenskeZmatFormat, theFenskeZmatFormat);
00364   OB_STATIC_PLUGIN(FHIaimsFormat,theFHIaimsFormat);
00365   OB_STATIC_PLUGIN(FingerprintFormat, theFingerprintFormat);
00366   OB_STATIC_PLUGIN(FreeFormFractionalFormat, theFreeFormFractionalFormat);
00367   OB_STATIC_PLUGIN(GAMESSOutputFormat, theGAMESSOutputFormat);
00368   OB_STATIC_PLUGIN(GAMESSInputFormat, theGAMESSInputFormat);
00369   OB_STATIC_PLUGIN(GAMESSUKInputFormat, theGAMESSUKInputFormat);
00370   OB_STATIC_PLUGIN(GAMESSUKOutputFormat, theGAMESSUKOutputFormat);
00371   OB_STATIC_PLUGIN(OBGaussianCubeFormat, theGaussianCubeFormat);
00372   OB_STATIC_PLUGIN(GaussianOutputFormat, theGaussianOutputFormat);
00373   OB_STATIC_PLUGIN(GaussianInputFormat, theGaussianInputFormat);
00374   OB_STATIC_PLUGIN(GaussianZMatrixInputFormat, theGaussianZMatrixInputFormat);
00375   OB_STATIC_PLUGIN(GenBankFormat, theGenBankFormat);
00376   OB_STATIC_PLUGIN(GhemicalFormat, theGhemicalFormat);
00377   OB_STATIC_PLUGIN(GROMOS96Format, theGROMOS96Format);
00378   OB_STATIC_PLUGIN(GULPFormat, theGULPFormat);
00379   OB_STATIC_PLUGIN(HINFormat, theHINFormat);
00380   OB_STATIC_PLUGIN(JaguarOutputFormat, theJaguarOutputFormat);
00381   OB_STATIC_PLUGIN(JaguarInputFormat, theJaguarInputFormat);
00382   OB_STATIC_PLUGIN(MCDLFormat, theMCDLFormat);
00383   OB_STATIC_PLUGIN(MOLFormat, theMOLFormat);
00384   OB_STATIC_PLUGIN(SDFormat, theSDFormat);
00385   OB_STATIC_PLUGIN(OBT41Format, t41Format__);
00386   OB_STATIC_PLUGIN(OBMoldenFormat, moldenFormat__);
00387   OB_STATIC_PLUGIN(mmCIFFormat, themmCIFFormat);
00388   OB_STATIC_PLUGIN(MacroModFormat, theMacroModFormat);
00389   OB_STATIC_PLUGIN(MNAFormat, theMNAFormat);
00390   OB_STATIC_PLUGIN(MOL2Format, theMOL2Format);
00391   OB_STATIC_PLUGIN(MolproOutputFormat, theMolproOutputFormat);
00392   OB_STATIC_PLUGIN(MolproInputFormat, theMolproInputFormat);
00393   OB_STATIC_PLUGIN(MolReportFormat, theMolReportFormat);
00394   OB_STATIC_PLUGIN(MOPACFormat, theMOPACFormat);
00395   OB_STATIC_PLUGIN(MOPACCARTFormat, theMOPACCARTFormat);
00396   OB_STATIC_PLUGIN(MOPACINTFormat, theMOPACINTFormat);
00397   OB_STATIC_PLUGIN(MPDFormat, theMPDFormat);
00398   OB_STATIC_PLUGIN(MPQCFormat, theMPQCFormat);
00399   OB_STATIC_PLUGIN(MPQCInputFormat, theMPQCInputFormat);
00400   OB_STATIC_PLUGIN(MSIFormat, theMSIFormat);
00401   OB_STATIC_PLUGIN(OBMSMSFormat, msmsFormat__);
00402   OB_STATIC_PLUGIN(NulFormat, theNulFormat);
00403   OB_STATIC_PLUGIN(NWChemOutputFormat, theNWChemOutputFormat);
00404   OB_STATIC_PLUGIN(NWChemInputFormat, theNWChemInputFormat);
00405   OB_STATIC_PLUGIN(OBOpenDXCubeFormat, theOpenDXCubeFormat);
00406   OB_STATIC_PLUGIN(OutputFormat, theOutputFormat);
00407   OB_STATIC_PLUGIN(PCModelFormat, thePCModelFormat);
00408   OB_STATIC_PLUGIN(PDBFormat, thePDBFormat);
00409   OB_STATIC_PLUGIN(PDBQTFormat, thePDBQTFormat);
00410   OB_STATIC_PLUGIN(PNGFormat, thePNGFormat);
00411   OB_STATIC_PLUGIN(PovrayFormat, thePovrayFormat);
00412   OB_STATIC_PLUGIN(PQRFormat, thePQRFormat);
00413   OB_STATIC_PLUGIN(PQSFormat, thePQSFormat);
00414   OB_STATIC_PLUGIN(PWscfFormat, thePWscfFormat);
00415   OB_STATIC_PLUGIN(QChemOutputFormat, theQChemOutputFormat);
00416   OB_STATIC_PLUGIN(QChemInputFormat, theQChemInputFormat);
00417   OB_STATIC_PLUGIN(ReportFormat, theReportFormat);
00418   OB_STATIC_PLUGIN(SmiReactFormat, theSmiReactFormat);
00419   OB_STATIC_PLUGIN(RXNFormat, theRXNFormat);
00420   OB_STATIC_PLUGIN(ShelXFormat, theShelXFormat);
00421   OB_STATIC_PLUGIN(SMIFormat, theSMIFormat);
00422   OB_STATIC_PLUGIN(CANSMIFormat, theCANSMIFormat);
00423   OB_STATIC_PLUGIN(FIXFormat, theFIXFormat);
00424   OB_STATIC_PLUGIN(SVGFormat, theSVGFormat);
00425   OB_STATIC_PLUGIN(TextFormat, theTextFormat);
00426   OB_STATIC_PLUGIN(ThermoFormat, theThermoFormat);
00427   OB_STATIC_PLUGIN(TinkerFormat, theTinkerFormat);
00428   OB_STATIC_PLUGIN(TitleFormat, theTitleFormat);
00429   OB_STATIC_PLUGIN(TurbomoleFormat, theTurbomoleFormat);
00430   OB_STATIC_PLUGIN(UniChemFormat, theUniChemFormat);
00431   OB_STATIC_PLUGIN(VASPFormat, theVASPFormat);
00432   OB_STATIC_PLUGIN(ViewMolFormat, theViewMolFormat);
00433   OB_STATIC_PLUGIN(XEDFormat, theXEDFormat);
00434   OB_STATIC_PLUGIN(XTCFormat, theXTCFormat);
00435   OB_STATIC_PLUGIN(XYZFormat, theXYZFormat);
00436   OB_STATIC_PLUGIN(YOBFormat, theYOBFormat);
00437   OB_STATIC_PLUGIN(ZINDOFormat, theZINDOFormat);
00438   OB_STATIC_PLUGIN(ChemDrawXMLFormat, theChemDrawXMLFormat);
00439   OB_STATIC_PLUGIN(CMLFormat, theCMLFormat);
00440   OB_STATIC_PLUGIN(CMLReactFormat, theCMLReactFormat);
00441   OB_STATIC_PLUGIN(PubChemFormat, thePubChemFormat);
00442   OB_STATIC_PLUGIN(XMLFormat, theXMLFormat);
00443   OB_STATIC_PLUGIN(InChIFormat, theInChIFormat);
00444 
00445   // descriptors
00446   OB_STATIC_PLUGIN(CanSmiles, theCanSmiles);
00447   OB_STATIC_PLUGIN(CompoundFilter, dummyCmpFilter);
00448   OB_STATIC_PLUGIN(MWFilter, theMWFilter);
00449   OB_STATIC_PLUGIN(SmartsFilter, firstSmartsFilter);
00450   OB_STATIC_PLUGIN(SmartsFilter, secondSmartsFilter);
00451   OB_STATIC_PLUGIN(TitleFilter, theTitleFilter);
00452   OB_STATIC_PLUGIN(FormulaDescriptor, TheFormulaDescriptor);
00453   //OB_STATIC_PLUGIN(FPCount, theFPCount);
00454   OB_STATIC_PLUGIN(InChIFilter, theInChIFilter);
00455   // smarts descriptors
00456   OB_STATIC_PLUGIN(SmartsDescriptor, theHBD);
00457   OB_STATIC_PLUGIN(SmartsDescriptor, theHBA1);
00458   OB_STATIC_PLUGIN(SmartsDescriptor, theHBA2);
00459   OB_STATIC_PLUGIN(SmartsDescriptor, thenF);
00460   // group contribution descriptors
00461   OB_STATIC_PLUGIN(OBGroupContrib, thelogP);
00462   OB_STATIC_PLUGIN(OBGroupContrib, theTPSA);
00463   OB_STATIC_PLUGIN(OBGroupContrib, theMR);
00464 
00465   // fingerprints
00466   OB_STATIC_PLUGIN(fingerprint2, thefingerprint2);
00467   OB_STATIC_PLUGIN(PatternFP, FP3PatternFP)
00468   OB_STATIC_PLUGIN(PatternFP, FP4PatternFP)
00469 
00470   // forcefields
00471   OB_STATIC_PLUGIN(OBForceFieldGaff, theForceFieldGaff);
00472   OB_STATIC_PLUGIN(OBForceFieldGhemical, theForceFieldGhemical);
00473   OB_STATIC_PLUGIN(OBForceFieldMMFF94, theForceFieldMMFF94);
00474   OB_STATIC_PLUGIN(OBForceFieldMMFF94, theForceFieldMMFF94s);
00475   OB_STATIC_PLUGIN(OBForceFieldUFF, theForceFieldUFF);
00476 
00477   // operations
00478   OB_STATIC_PLUGIN(OpAddInIndex, theOpAddInIndex);
00479   OB_STATIC_PLUGIN(OpAddPolarH, theOpAddPolarH);
00480   OB_STATIC_PLUGIN(OpCanonical, theOpCanonical);
00481   OB_STATIC_PLUGIN(OpConformer, theOpConformer);
00482   OB_STATIC_PLUGIN(OpFillUC, theOpFillUC);
00483   OB_STATIC_PLUGIN(OpEnergy, theOpEnergy);
00484   OB_STATIC_PLUGIN(OpMinimize, theOpMinimize);
00485   OB_STATIC_PLUGIN(OpGen2D, theOpGen2D);
00486   OB_STATIC_PLUGIN(OpGen3D, theOpGen3D);
00487   OB_STATIC_PLUGIN(OpNewS, theOpNewS);
00488   OB_STATIC_PLUGIN(OpPartialCharge, theOpPartialCharge);
00489   OB_STATIC_PLUGIN(OpReadConformers, theOpReadConformers);
00490   OB_STATIC_PLUGIN(OpSort, theOpSort);
00491   OB_STATIC_PLUGIN(OpUnique, theOpUnique);
00492   OB_STATIC_PLUGIN(OpExtraOut, theOpExtraOut);
00493 
00494   // charges
00495   OB_STATIC_PLUGIN(GasteigerCharges, theGasteigerCharges);
00496   OB_STATIC_PLUGIN(MMFF94Charges, theMMFF94Charges);
00497   OB_STATIC_PLUGIN(QEqCharges, theQEqCharges);
00498   OB_STATIC_PLUGIN(QTPIECharges, theQTPIECharges);
00499 
00500   OBAPI std::vector<std::string> EnableStaticPlugins();
00501 
00502 #endif // USING_DYNAMIC_LIBS
00503 
00504 #endif // SWIG
00505 
00506 } // end namespce
00507 
00508 #endif