base.h

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00001 /**********************************************************************
00002 base.h - Base class for OpenBabel objects
00003  
00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
00005 Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
00006  
00007 This file is part of the Open Babel project.
00008 For more information, see <http://openbabel.sourceforge.net/>
00009  
00010 This program is free software; you can redistribute it and/or modify
00011 it under the terms of the GNU General Public License as published by
00012 the Free Software Foundation version 2 of the License.
00013  
00014 This program is distributed in the hope that it will be useful,
00015 but WITHOUT ANY WARRANTY; without even the implied warranty of
00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00017 GNU General Public License for more details.
00018 ***********************************************************************/
00019 
00020 #ifndef OB_BASE_H
00021 #define OB_BASE_H
00022 
00023 #include <openbabel/babelconfig.h>
00024 
00025 #include <vector>
00026 #include <map>
00027 #include <string>
00028 #include <iostream>
00029 #include <openbabel/tokenst.h>
00030 
00031 namespace OpenBabel
00032 {
00033 
00034   //Forward declaration of the base class for OBMol OBReaction, OBAtom, etc.
00035   //Declaration later in this file.
00036 class OBBase;
00037 
00049   namespace OBGenericDataType
00050   {
00051     enum
00052     {
00054       UndefinedData =      0,
00055 
00057       PairData      =      1,
00058 
00060       EnergyData    =      2,
00061 
00063       CommentData   =      3,
00064 
00066       ConformerData =      4,
00067 
00069       ExternalBondData =   5,
00070 
00072       RotamerList =        6,
00073 
00075       VirtualBondData =    7,
00076 
00078       RingData =           8,
00079 
00081       TorsionData =        9,
00082 
00084       AngleData =         10,
00085 
00087       SerialNums =        11,
00088 
00090       UnitCell =          12,
00091 
00093       SpinData =          13,
00094 
00096       ChargeData =        14,
00097 
00099       SymmetryData =      15,
00100 
00102       ChiralData =        16,
00103 
00105       OccupationData =    17,
00106 
00108       DensityData =       18,
00109 
00111       ElectronicData =    19,
00112 
00114       VibrationData =     20,
00115 
00117       RotationData =      21,
00118 
00120       NuclearData =       22,
00121 
00123       SetData =           23,
00124 
00126       GridData =          24,
00127 
00129       VectorData =        25,
00130       
00132       MatrixData =        26,
00133 
00134       // space for up to 2^14 more entries...
00135 
00137       CustomData0 = 16384,
00138       CustomData1 = 16385,
00139       CustomData2 = 16386,
00140       CustomData3 = 16387,
00141       CustomData4 = 16388,
00142       CustomData5 = 16389,
00143       CustomData6 = 16390,
00144       CustomData7 = 16391,
00145       CustomData8 = 16392,
00146       CustomData9 = 16393,
00147       CustomData10 = 16394,
00148       CustomData11 = 16395,
00149       CustomData12 = 16396,
00150       CustomData13 = 16397,
00151       CustomData14 = 16398,
00152       CustomData15 = 16399
00153     };
00154   } // end namespace
00155   enum DataOrigin {
00156     any,                 
00157     fileformatInput,     
00158     userInput,           
00159     perceived,           
00160     external             
00161   };
00162 
00164   // Class introduction in generic.cpp
00165   // This base class declaration  has no dependence on mol.h
00166   class OBAPI OBGenericData
00167   {
00168   protected:
00169     std::string  _attr;  
00170     unsigned int _type;  
00171     DataOrigin   _source;
00172   public:
00173     OBGenericData(const std::string attr = "undefined",
00174                   const unsigned int type =  OBGenericDataType::UndefinedData,
00175                   const DataOrigin source = any);
00176     //Use default copy constructor and assignment operators
00177     //OBGenericData(const OBGenericData&);
00178                 
00179     /* Virtual constructors added. see 
00180        http://www.parashift.com/c++-faq-lite/abcs.html#faq-22.5
00181        to allow copying given only a base class OBGenericData pointer.
00182        It may be necessary to cast the return pointer to the derived class
00183        type, since we are doing without Covariant Return Types 
00184        http://www.parashift.com/c++-faq-lite/virtual-functions.html#faq-20.8
00185     
00186        A derived class may return NULL if copying is inappropriate */
00187     virtual OBGenericData* Clone(OBBase* /*parent*/) const
00188     { return NULL; } 
00189     virtual ~OBGenericData()    {}
00190     //Use default copy constructor and assignment operators
00191     //OBGenericData& operator=(const OBGenericData &src);
00192 
00194     void                      SetAttribute(const std::string &v)
00195     {        _attr = v;        }
00197     void SetOrigin(const DataOrigin s) { _source = s; }
00199     virtual const std::string &GetAttribute()  const
00200     {        return(_attr);    }
00202     unsigned int                GetDataType()    const
00203     {        return(_type);    }
00206     virtual const std::string &GetValue()  const
00207     {                   return _attr; }
00208     virtual DataOrigin GetOrigin() const
00209     {     return _source; }
00210   };
00211 
00213   typedef std::vector<OBGenericData*>::iterator OBDataIterator;
00214   
00216   // introduction in base.cpp
00217   class OBAPI OBBase
00218     {
00219     public:
00220       virtual ~OBBase()
00221         {
00222           if (!_vdata.empty())
00223             {
00224               std::vector<OBGenericData*>::iterator m;
00225               for (m = _vdata.begin();m != _vdata.end();m++)
00226                 delete *m;
00227               _vdata.clear();
00228             }
00229         }
00230 
00232       virtual bool Clear();
00233 
00238       virtual OBBase* DoTransformations(const std::map<std::string,std::string>* /*pOptions*/)
00239         {
00240           return this;
00241         } 
00242 
00243       //Base type does nothing
00245       static const char* ClassDescription()
00246         {
00247           return "";
00248         } 
00249 
00251       template< class T >
00252       T* CastAndClear(bool clear=true)
00253         {
00254           T* pOb = dynamic_cast<T*>(this);
00255           if(pOb && clear)// Clear only if this is of target class
00256             Clear();
00257           return pOb;
00258         }
00259 
00260 
00262 
00263 
00264       bool                              HasData(const std::string &);
00266       bool                              HasData(const char *);
00268       bool                              HasData(const unsigned int type);
00270       void                              DeleteData(unsigned int type);
00272       void                              DeleteData(OBGenericData*);
00274       void                              DeleteData(std::vector<OBGenericData*>&);
00276       bool                              DeleteData(const std::string& s);
00278       void                              SetData(OBGenericData *d)
00279         {
00280           if(d) _vdata.push_back(d);
00281         }
00284       void                              CloneData(OBGenericData *d);
00286       unsigned int                      DataSize() const 
00287         { return(_vdata.size()); }
00290       OBGenericData                    *GetData(const unsigned int type);
00292       OBGenericData                    *GetData(const std::string&);
00294       OBGenericData                    *GetData(const char *);
00298       std::vector<OBGenericData*>       GetAllData(const unsigned int type);
00300       std::vector<OBGenericData*>      &GetData() { return(_vdata); }
00302       std::vector<OBGenericData*>      GetData(DataOrigin source);
00304       OBDataIterator  BeginData()
00305         { return(_vdata.begin());        }
00307       OBDataIterator  EndData()
00308         { return(_vdata.end());          }
00310     protected:
00311       std::vector<OBGenericData*> _vdata; 
00312 
00313     };
00314 
00315 } //namespace OpenBabel
00316 
00317 #endif // OB_BASE_H
00318
base.h

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