generic.h File Reference

Handle generic data classes. Custom data for atoms, bonds, etc. More...

#include <openbabel/babelconfig.h>
#include <string>
#include <vector>
#include <map>
#include <openbabel/math/vector3.h>
#include <openbabel/obutil.h>

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Namespaces

namespace  OpenBabel
namespace  OpenBabel::OBGenericDataType

Classes

class  OBGenericData
 Base class for generic data. More...
class  OBCommentData
 Used to store a comment string (can be multiple lines long). More...
class  OBExternalBond
 Used to store information on an external bond (e.g., SMILES fragments). More...
class  OBExternalBondData
 Used to store information on external bonds (e.g., in SMILES fragments). More...
class  OBPairData
 Used to store arbitrary text attribute/value relationships. More...
class  OBPairTemplate
 Used to store arbitrary attribute/value relationsips of any type. More...
class  OBSetData
 Used to store arbitrary attribute/set relationships. Should be used to store a set of OBGenericData based on an attribute. More...
class  OBVirtualBond
 Used to temporarily store bonds that reference an atom that has not yet been added to a molecule. More...
class  OBRingData
 Used to store the SSSR set (filled in by OBMol::GetSSSR()). More...
class  OBUnitCell
 Used for storing information about periodic boundary conditions with conversion to/from translation vectors and (a, b, c, alpha, beta, gamma). More...
class  OBConformerData
 Used to hold data on conformers or geometry optimization steps. More...
class  OBSymmetryData
 Used to hold the point-group and/or space-group symmetry. More...
class  OBTorsion
 Used to hold the torsion data for a single rotatable bond and all four atoms around it. More...
class  OBTorsionData
 Used to hold torsions as generic data for OBMol. More...
class  OBAngle
 Used to hold the 3 atoms in an angle and the angle itself. More...
class  OBAngleData
 Used to hold all angles in a molecule as generic data for OBMol. More...
class  OBChiralData
 Used to hold chiral inforamtion about the atom as OBGenericData. More...
class  OBSerialNums
 Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects inside a molecule. More...
class  OBVibrationData
 Used to hold the normal modes of a molecule, etc. More...

Typedefs

typedef OBPairTemplate< int > OBPairInteger
typedef OBPairTemplate< double > OBPairFloatingPoint
typedef std::vector< OBGenericData
* >::iterator 		OBDataIterator

Enumerations

enum  {
  UndefinedData = 0, PairData = 1, EnergyData = 2, CommentData = 3,
  ConformerData = 4, ExternalBondData = 5, RotamerList = 6, VirtualBondData = 7,
  RingData = 8, TorsionData = 9, AngleData = 10, SerialNums = 11,
  UnitCell = 12, SpinData = 13, ChargeData = 14, SymmetryData = 15,
  ChiralData = 16, OccupationData = 17, DensityData = 18, ElectronicData = 19,
  VibrationData = 20, RotationData = 21, NuclearData = 22, SetData = 23,
  CustomData0 = 16384, CustomData1 = 16385, CustomData2 = 16386, CustomData3 = 16387,
  CustomData4 = 16388, CustomData5 = 16389, CustomData6 = 16390, CustomData7 = 16391,
  CustomData8 = 16392, CustomData9 = 16393, CustomData10 = 16394, CustomData11 = 16395,
  CustomData12 = 16396, CustomData13 = 16397, CustomData14 = 16398, CustomData15 = 16399
}
enum  DataOrigin {
  any, fileformatInput, userInput, perceived,
  external
}
enum  atomreftype { output, input, calcvolume }

Functions

std::string & Trim (std::string &txt)

Detailed Description

Handle generic data classes. Custom data for atoms, bonds, etc.