OpenBabel::OBGenericData

OBGenericData Class Reference

Base class for generic data. More...

#include <generic.h>

Inheritance diagram for OBGenericData:

Inheritance graph
[legend]
List of all members.

Public Member Functions

 OBGenericData ()
 OBGenericData (const OBGenericData &)
virtual ~OBGenericData ()
OBGenericData & operator= (const OBGenericData &src)
void SetAttribute (const std::string &v)
virtual const std::string & GetAttribute () const
unsigned int GetDataType () const

Protected Attributes

std::string _attr
 attribute tag (e.g., "UnitCell", "Comment" or "Author")
unsigned int _type
 attribute type -- declared for each subclass

Detailed Description

Base class for generic data.

OBGenericData is an abstract base class which defines an interface for storage, retrieval, and indexing of arbitrary generic data. Subclasses of OBGenericData can be used to store custom data on a per-atom, per-bond, per-molecule, or per-residue basis. Open Babel currently supports a small subset of chemical functionality as OBGenericData types, which will expand over time to support additional interconversion (e.g., spectroscopy, dynamics, surfaces...)

For your own custom data, either define a custom subclass using an id from the OBGenericDataType::CustomData0 to OBGenericDataType::CustomData15 slots, or store your data as a string and use OBPairData for key/value access. The latter is highly recommended for various text descriptors e.g., in QSAR, atom or bond labels, or other textual data.

Example code using OBGenericData

    if (mol.HasData(OBGenericDataType::UnitCell))
    {
        uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell);
        sprintf(buffer,
                "%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f",
                uc->GetA(), uc->GetB(), uc->GetC(),
                uc->GetAlpha() , uc->GetBeta(), uc->GetGamma());
        ofs << buffer << endl;
    }

...

  vector<OBGenericData*>::iterator k;
  vector<OBGenericData*> vdata = mol.GetData();
  for (k = vdata.begin();k != vdata.end();k++)
     if ((*k)->GetDataType() == OBGenericDataType::PairData)
          {
                  ofs << ">  <" << (*k)->GetAttribute() << ">" << endl;
                  ofs << ((OBPairData*)(*k))->GetValue() << endl << endl;
          }

Similar code also works for OBGenericData stored in an OBAtom or OBBond (or OBResidue).

    if (!atom.HasData("UserLabel")) // stored textual data as an OBPairData
      {
         OBPairData *label = new OBPairData;
         label->SetAttribute("UserLabel");
         label->SetValue(userInput);

         atom.SetData(label);
      }

...

    if (bond.HasData("DisplayType")) // e.g. in a visualization tool
      {
        OBPairData *display = dynamic_cast<OBPairData *> bond.GetData("DisplayType");
        if (display->GetValue() == "wireframe")
          {
           ... // display a wireframe view
          }
      }

Constructor & Destructor Documentation

OBGenericData (  ) 

OBGenericData ( const OBGenericData &   ) 

virtual ~OBGenericData (  )  [inline, virtual]

Member Function Documentation

OBGenericData & operator= ( const OBGenericData &  src  ) 

void SetAttribute ( const std::string &  v  )  [inline]

virtual const std::string& GetAttribute (  )  const [inline, virtual]

unsigned int GetDataType (  )  const [inline]

Member Data Documentation

std::string _attr [protected]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

unsigned int _type [protected]

attribute type -- declared for each subclass

The documentation for this class was generated from the following files: