Open Babel: plugin.h Source File

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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 <openbabel/dlhandler.h>
00024 #include <string>
00025 #include <iostream>
00026 #include <vector>
00027 #include <map>
00028 #include <sstream>
00029 #include <cstring>
00030 
00031 #ifndef OBERROR
00032  #define OBERROR
00033 #endif
00034 
00035 namespace OpenBabel
00036 {
00039 
00041 struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
00042 {
00043   bool operator()(const char* p1,const char* p2) const
00044   { return strcasecmp(p1,p2)<0; }
00045 };
00046 
00052 class OBERROR OBPlugin
00053 {
00054 public:
00055 
00056   //Maps of thistype are used to store
00057   // (a)a list of the plugin types in OBPlugin, and
00058   // (b)a list of the sub-types in each type class derived from OBPlugin.
00059   typedef std::map<const char*, OBPlugin*, CharPtrLess> PluginMapType;
00060   typedef PluginMapType::const_iterator PluginIterator;
00061 
00063   virtual ~OBPlugin(){};
00064 
00066   virtual const char* Description() { return NULL;} ;
00067 
00069   virtual const char* TypeID(){ return "plugins"; }
00070 
00076   virtual bool Display(std::string&txt, const char* param, const char* ID=NULL);
00077 
00082   virtual OBPlugin* MakeInstance(const std::vector<std::string>&){return NULL;}
00083 
00086   virtual void Init(){};
00087 
00090   static OBPlugin* GetPlugin(const char* Type, const char* ID);
00091 
00093   const char* GetID()const{return _id;};
00094 
00098   static bool ListAsVector(const char* PluginID, const char* param, std::vector<std::string>& vlist);
00099 
00101   static void List(const char* PluginID, const char* param=NULL, std::ostream* os=&std::cout);
00102 
00104   static std::string ListAsString(const char* PluginID, const char* param=NULL);
00105 
00107   static std::string FirstLine(const char* txt);
00108 
00111   static PluginIterator Begin(const char* PluginID)
00112   {
00113     if( !strcmp(PluginID, "plugins") || GetTypeMap(PluginID)!=PluginMap())
00114       return GetTypeMap(PluginID).begin();
00115     else
00116       return PluginMap().end();
00117   }
00118 
00119   static PluginIterator End(const char* PluginID)
00120   {
00121     return GetTypeMap(PluginID).end();
00122   }
00123 
00125   virtual PluginMapType& GetMap() const =0;
00126 
00127 protected:
00130   static PluginMapType& PluginMap()
00131   {
00132     static PluginMapType m;
00133     return m;
00134   }
00135 
00137   static int AllPluginsLoaded;
00138 
00140   static void LoadAllPlugins();
00141 
00143   static PluginMapType& GetTypeMap(const char* PluginID);
00144 
00147   static OBPlugin* BaseFindType(PluginMapType& Map, const char* ID);
00148 
00149 protected:
00150   const char* _id;
00151 };
00152 
00153 #if defined(__CYGWIN__) || defined(__MINGW32__)
00154 
00155 //Macro to be added to definition of the base class
00156 #define MAKE_PLUGIN(BaseClass)\
00157 protected:\
00158   static PluginMapType& Map();\
00159   virtual PluginMapType& GetMap() const {\
00160     return Map();\
00161   }\
00162 public:\
00163   static BaseClass*& Default() {\
00164     static BaseClass* d;\
00165     return d;\
00166   }\
00167   BaseClass(const char* ID, bool IsDefault=false) {\
00168     _id=ID;\
00169     if (ID&&*ID) {\
00170       if (IsDefault || Map().empty()) {\
00171         Default() = this;\
00172       }\
00173       if (Map().count(ID) == 0) {\
00174         Map()[ID] = this;\
00175         PluginMap()[TypeID()] = this;\
00176       }\
00177     }\
00178   }\
00179   static BaseClass* FindType(const char* ID) {\
00180     if (!ID || *ID==0 || *ID==' ') {\
00181       return Default();\
00182     }\
00183     return static_cast<BaseClass*>(BaseFindType(Map(),ID));\
00184   }
00185 
00186 #define PLUGIN_CPP_FILE(BaseClass)\
00187 OBPlugin::PluginMapType& BaseClass::Map() {\
00188   static OBPlugin::PluginMapType map;\
00189   return map;\
00190 }
00191 
00192 #else // __CYGWIN__ || __MINGW32__
00193 
00194 //Macro to be added to definition of the base class
00195 #define MAKE_PLUGIN(BaseClass)\
00196 protected:\
00197   static PluginMapType& Map() {\
00198     static PluginMapType m;\
00199     return m;\
00200   }\
00201   virtual PluginMapType& GetMap() const {\
00202     return Map();\
00203   }\
00204 public:\
00205   static BaseClass*& Default() {\
00206     static BaseClass* d;\
00207     return d;\
00208   }\
00209   BaseClass(const char* ID, bool IsDefault=false) {\
00210     _id=ID;\
00211     if (ID&&*ID) {\
00212       if (IsDefault || Map().empty()) {\
00213         Default() = this;\
00214       }\
00215       if (Map().count(ID) == 0) {\
00216         Map()[ID] = this;\
00217         PluginMap()[TypeID()] = this;\
00218       }\
00219     }\
00220   }\
00221   static BaseClass* FindType(const char* ID) {\
00222     if (!ID || *ID==0 || *ID==' ') {\
00223       return Default();\
00224     }\
00225     return static_cast<BaseClass*>(BaseFindType(Map(),ID));\
00226   }
00227 
00228 #endif // __CYGWIN__ || __MINGW32__
00229 
00358 
00366 /*\@}*/
00367 
00368 #ifndef SWIG // Skipped by SWIG (for the moment)
00369 
00370 #ifndef USING_DYNAMIC_LIBS
00371 
00372 #define OB_STATIC_PLUGIN(className,instanceName) \
00373   class className; \
00374   OBAPI EXTERN className instanceName;
00375 
00376   // formats
00377   OB_STATIC_PLUGIN(AcesOutputFormat, theAcesOutputFormat)
00378   OB_STATIC_PLUGIN(AcesInputFormat, theAcesInputFormat)
00379   OB_STATIC_PLUGIN(ACRFormat, theACRFormat)
00380   OB_STATIC_PLUGIN(ADFOutputFormat, theADFOutputFormat)
00381   OB_STATIC_PLUGIN(ADFInputFormat, theADFInputFormat)
00382   OB_STATIC_PLUGIN(AlchemyFormat, theAlchemyFormat)
00383   OB_STATIC_PLUGIN(AmberPrepFormat, theAmberPrepFormat)
00384   OB_STATIC_PLUGIN(OBAPIInterface, theOBAPIInterface)
00385   OB_STATIC_PLUGIN(BallStickFormat, theBallStickFormat)
00386   OB_STATIC_PLUGIN(BGFFormat, theBGFFormat)
00387   OB_STATIC_PLUGIN(BoxFormat, theBoxFormat)
00388   OB_STATIC_PLUGIN(CacaoFormat, theCacaoFormat)
00389   OB_STATIC_PLUGIN(CacheFormat, theCacheFormat)
00390   OB_STATIC_PLUGIN(CARFormat, theCARFormat)
00391   OB_STATIC_PLUGIN(CCCFormat, theCCCFormat)
00392   OB_STATIC_PLUGIN(CHEM3D1Format, theCHEM3D1Format)
00393   OB_STATIC_PLUGIN(CHEM3D2Format, theCHEM3D2Format)
00394   OB_STATIC_PLUGIN(ChemDrawBinaryFormat, theChemDrawBinaryFormat)
00395   OB_STATIC_PLUGIN(ChemDrawFormat, theChemDrawFormat)
00396   OB_STATIC_PLUGIN(ChemKinFormat, theChemKinFormat)
00397   OB_STATIC_PLUGIN(CHTFormat, theCHTFormat)
00398   OB_STATIC_PLUGIN(CIFFormat, theCIFFormat)
00399   OB_STATIC_PLUGIN(CopyFormat, theCopyFormat)
00400   OB_STATIC_PLUGIN(CRK2DFormat, theCRK2DFormat)
00401   OB_STATIC_PLUGIN(CRK3DFormat, theCRK3DFormat)
00402   OB_STATIC_PLUGIN(CSRFormat, theCSRFormat)
00403   OB_STATIC_PLUGIN(CSSRFormat, theCSSRFormat)
00404   OB_STATIC_PLUGIN(DlpolyConfigFormat, theDlpolyConfigFormat)
00405   OB_STATIC_PLUGIN(DlpolyHISTORYFormat, theDlpolyHISTORYFormat)
00406   OB_STATIC_PLUGIN(DMolFormat, theDMolFormat)
00407   OB_STATIC_PLUGIN(FASTAFormat, theFASTAFormat)
00408   OB_STATIC_PLUGIN(FastSearchFormat, theFastSearchFormat)
00409   OB_STATIC_PLUGIN(FCHKFormat, theFCHKFormat)
00410   OB_STATIC_PLUGIN(FEATFormat, theFEATFormat)
00411   OB_STATIC_PLUGIN(FenskeZmatFormat, theFenskeZmatFormat)
00412   OB_STATIC_PLUGIN(FHIaimsFormat,theFHIaimsFormat)
00413   OB_STATIC_PLUGIN(FingerprintFormat, theFingerprintFormat)
00414   OB_STATIC_PLUGIN(FreeFormFractionalFormat, theFreeFormFractionalFormat)
00415   OB_STATIC_PLUGIN(GAMESSOutputFormat, theGAMESSOutputFormat)
00416   OB_STATIC_PLUGIN(GAMESSInputFormat, theGAMESSInputFormat)
00417   OB_STATIC_PLUGIN(OBGaussianCubeFormat, theGaussianCubeFormat)
00418   OB_STATIC_PLUGIN(GaussianOutputFormat, theGaussianOutputFormat)
00419   OB_STATIC_PLUGIN(GaussianInputFormat, theGaussianInputFormat)
00420   OB_STATIC_PLUGIN(GaussianZMatrixInputFormat, theGaussianZMatrixInputFormat)
00421   OB_STATIC_PLUGIN(GenBankFormat, theGenBankFormat)
00422   OB_STATIC_PLUGIN(GhemicalFormat, theGhemicalFormat)
00423   OB_STATIC_PLUGIN(GROMOS96Format, theGROMOS96Format)
00424   OB_STATIC_PLUGIN(GULPFormat, theGULPFormat)
00425   OB_STATIC_PLUGIN(HINFormat, theHINFormat)
00426   OB_STATIC_PLUGIN(JaguarOutputFormat, theJaguarOutputFormat)
00427   OB_STATIC_PLUGIN(JaguarInputFormat, theJaguarInputFormat)
00428   OB_STATIC_PLUGIN(MCDLFormat, theMCDLFormat)
00429   OB_STATIC_PLUGIN(MOLFormat, theMOLFormat)
00430   OB_STATIC_PLUGIN(SDFormat, theSDFormat)
00431   OB_STATIC_PLUGIN(OBT41Format, t41Format__)
00432   OB_STATIC_PLUGIN(OBMoldenFormat, moldenFormat__)
00433   OB_STATIC_PLUGIN(mmCIFFormat, themmCIFFormat)
00434   OB_STATIC_PLUGIN(MacroModFormat, theMacroModFormat)
00435   OB_STATIC_PLUGIN(MNAFormat, theMNAFormat)
00436   OB_STATIC_PLUGIN(MOL2Format, theMOL2Format)
00437   OB_STATIC_PLUGIN(MolproOutputFormat, theMolproOutputFormat)
00438   OB_STATIC_PLUGIN(MolproInputFormat, theMolproInputFormat)
00439   OB_STATIC_PLUGIN(MolReportFormat, theMolReportFormat)
00440   OB_STATIC_PLUGIN(MOPACFormat, theMOPACFormat)
00441   OB_STATIC_PLUGIN(MOPACCARTFormat, theMOPACCARTFormat)
00442   OB_STATIC_PLUGIN(MOPACINTFormat, theMOPACINTFormat)
00443   OB_STATIC_PLUGIN(MPDFormat, theMPDFormat)
00444   OB_STATIC_PLUGIN(MPQCFormat, theMPQCFormat)
00445   OB_STATIC_PLUGIN(MPQCInputFormat, theMPQCInputFormat)
00446   OB_STATIC_PLUGIN(MSIFormat, theMSIFormat)
00447   OB_STATIC_PLUGIN(OBMSMSFormat, msmsFormat__)
00448   OB_STATIC_PLUGIN(NulFormat, theNulFormat)
00449   OB_STATIC_PLUGIN(NWChemOutputFormat, theNWChemOutputFormat)
00450   OB_STATIC_PLUGIN(NWChemInputFormat, theNWChemInputFormat)
00451   OB_STATIC_PLUGIN(OBOpenDXCubeFormat, theOpenDXCubeFormat)
00452   OB_STATIC_PLUGIN(OutputFormat, theOutputFormat)
00453   OB_STATIC_PLUGIN(PCModelFormat, thePCModelFormat)
00454   OB_STATIC_PLUGIN(PDBFormat, thePDBFormat)
00455   OB_STATIC_PLUGIN(PDBQTFormat, thePDBQTFormat)
00456 #ifdef HAVE_LIBZ
00457   OB_STATIC_PLUGIN(PNGFormat, thePNGFormat)
00458 #endif
00459   OB_STATIC_PLUGIN(PovrayFormat, thePovrayFormat)
00460   OB_STATIC_PLUGIN(PQRFormat, thePQRFormat)
00461   OB_STATIC_PLUGIN(PQSFormat, thePQSFormat)
00462   OB_STATIC_PLUGIN(PWscfFormat, thePWscfFormat)
00463   OB_STATIC_PLUGIN(QChemOutputFormat, theQChemOutputFormat)
00464   OB_STATIC_PLUGIN(QChemInputFormat, theQChemInputFormat)
00465   OB_STATIC_PLUGIN(ReportFormat, theReportFormat)
00466   OB_STATIC_PLUGIN(SmiReactFormat, theSmiReactFormat)
00467   OB_STATIC_PLUGIN(RXNFormat, theRXNFormat)
00468   OB_STATIC_PLUGIN(ShelXFormat, theShelXFormat)
00469   OB_STATIC_PLUGIN(SMIFormat, theSMIFormat)
00470   OB_STATIC_PLUGIN(CANSMIFormat, theCANSMIFormat)
00471   OB_STATIC_PLUGIN(FIXFormat, theFIXFormat)
00472   OB_STATIC_PLUGIN(SVGFormat, theSVGFormat)
00473   OB_STATIC_PLUGIN(TextFormat, theTextFormat)
00474   OB_STATIC_PLUGIN(ThermoFormat, theThermoFormat)
00475   OB_STATIC_PLUGIN(TinkerFormat, theTinkerFormat)
00476   OB_STATIC_PLUGIN(TitleFormat, theTitleFormat)
00477   OB_STATIC_PLUGIN(TurbomoleFormat, theTurbomoleFormat)
00478   OB_STATIC_PLUGIN(UniChemFormat, theUniChemFormat)
00479   OB_STATIC_PLUGIN(VASPFormat, theVASPFormat)
00480   OB_STATIC_PLUGIN(ViewMolFormat, theViewMolFormat)
00481   OB_STATIC_PLUGIN(XEDFormat, theXEDFormat)
00482   OB_STATIC_PLUGIN(XYZFormat, theXYZFormat)
00483   OB_STATIC_PLUGIN(YOBFormat, theYOBFormat)
00484   OB_STATIC_PLUGIN(ZINDOFormat, theZINDOFormat)
00485 #ifdef HAVE_STATIC_LIBXML
00486   OB_STATIC_PLUGIN(ChemDrawXMLFormat, theChemDrawXMLFormat)
00487   OB_STATIC_PLUGIN(CMLFormat, theCMLFormat)
00488   OB_STATIC_PLUGIN(CMLReactFormat, theCMLReactFormat)
00489   OB_STATIC_PLUGIN(PubChemFormat, thePubChemFormat)
00490   OB_STATIC_PLUGIN(XMLFormat, theXMLFormat)
00491 #endif
00492 #ifdef HAVE_STATIC_INCHI
00493   OB_STATIC_PLUGIN(InChIFormat, theInChIFormat)
00494 #endif
00495 #ifdef HAVE_REGEX_H
00496   OB_STATIC_PLUGIN(GAMESSUKInputFormat, theGAMESSUKInputFormat)
00497   OB_STATIC_PLUGIN(GAMESSUKOutputFormat, theGAMESSUKOutputFormat)
00498 #endif
00499 #ifdef HAVE_RPC_XDR_H
00500   OB_STATIC_PLUGIN(XTCFormat, theXTCFormat)
00501 #endif
00502 
00503   // descriptors
00504   OB_STATIC_PLUGIN(CanSmiles, theCanSmiles)
00505   OB_STATIC_PLUGIN(CompoundFilter, dummyCmpFilter)
00506   OB_STATIC_PLUGIN(MWFilter, theMWFilter)
00507   OB_STATIC_PLUGIN(SmartsFilter, firstSmartsFilter)
00508   OB_STATIC_PLUGIN(SmartsFilter, secondSmartsFilter)
00509   OB_STATIC_PLUGIN(TitleFilter, theTitleFilter)
00510   OB_STATIC_PLUGIN(FormulaDescriptor, TheFormulaDescriptor)
00511   //OB_STATIC_PLUGIN(FPCount, theFPCount)
00512   OB_STATIC_PLUGIN(InChIFilter, theInChIFilter)
00513   // smarts descriptors
00514   OB_STATIC_PLUGIN(SmartsDescriptor, theHBD)
00515   OB_STATIC_PLUGIN(SmartsDescriptor, theHBA1)
00516   OB_STATIC_PLUGIN(SmartsDescriptor, theHBA2)
00517   OB_STATIC_PLUGIN(SmartsDescriptor, thenF)
00518   // group contribution descriptors
00519   OB_STATIC_PLUGIN(OBGroupContrib, thelogP)
00520   OB_STATIC_PLUGIN(OBGroupContrib, theTPSA)
00521   OB_STATIC_PLUGIN(OBGroupContrib, theMR)
00522 
00523   // fingerprints
00524   OB_STATIC_PLUGIN(fingerprint2, thefingerprint2)
00525   OB_STATIC_PLUGIN(PatternFP, FP3PatternFP)
00526   OB_STATIC_PLUGIN(PatternFP, FP4PatternFP)
00527 
00528   // forcefields
00529   OB_STATIC_PLUGIN(OBForceFieldGaff, theForceFieldGaff)
00530   OB_STATIC_PLUGIN(OBForceFieldGhemical, theForceFieldGhemical)
00531   OB_STATIC_PLUGIN(OBForceFieldMMFF94, theForceFieldMMFF94)
00532   OB_STATIC_PLUGIN(OBForceFieldMMFF94, theForceFieldMMFF94s)
00533   OB_STATIC_PLUGIN(OBForceFieldUFF, theForceFieldUFF)
00534 
00535   // operations
00536   OB_STATIC_PLUGIN(OpAddInIndex, theOpAddInIndex)
00537   OB_STATIC_PLUGIN(OpAddPolarH, theOpAddPolarH)
00538   OB_STATIC_PLUGIN(OpCanonical, theOpCanonical)
00539   OB_STATIC_PLUGIN(OpFillUC, theOpFillUC)
00540   OB_STATIC_PLUGIN(OpEnergy, theOpEnergy)
00541   OB_STATIC_PLUGIN(OpMinimize, theOpMinimize)
00542   OB_STATIC_PLUGIN(OpGen2D, theOpGen2D)
00543   OB_STATIC_PLUGIN(OpGen3D, theOpGen3D)
00544   OB_STATIC_PLUGIN(OpNewS, theOpNewS)
00545   OB_STATIC_PLUGIN(OpPartialCharge, theOpPartialCharge)
00546   OB_STATIC_PLUGIN(OpReadConformers, theOpReadConformers)
00547   OB_STATIC_PLUGIN(OpSort, theOpSort)
00548   OB_STATIC_PLUGIN(OpExtraOut, theOpExtraOut)
00549 #ifdef HAVE_STATIC_INCHI
00550   OB_STATIC_PLUGIN(OpUnique, theOpUnique)
00551 #endif
00552 #ifdef HAVE_EIGEN
00553   OB_STATIC_PLUGIN(OpConformer, theOpConformer)
00554 #endif
00555 
00556   // charges
00557   OB_STATIC_PLUGIN(GasteigerCharges, theGasteigerCharges)
00558   OB_STATIC_PLUGIN(MMFF94Charges, theMMFF94Charges)
00559 #ifdef HAVE_EIGEN
00560   OB_STATIC_PLUGIN(QEqCharges, theQEqCharges)
00561   OB_STATIC_PLUGIN(QTPIECharges, theQTPIECharges)
00562 #endif
00563 
00564   OBAPI std::vector<std::string> EnableStaticPlugins();
00565 
00566 #endif // USING_DYNAMIC_LIBS
00567 
00568 #endif // SWIG
00569 
00570 } // end namespce
00571 
00572 #endif
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