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/spacegroup.h>
#include <openbabel/obutil.h>
#include <openbabel/base.h>

Go to the source code of this file.

Classes
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< ValueT >
	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...
class	OBDOSData
	Used to hold density of states information. More...
class	OBOrbital
	Used to store energy, occupation, and orbital symmetry of a particular orbital. More...
class	OBOrbitalData
	Used to hold information about orbital energies. More...
class	OBElectronicTransitionData
	Used to hold information about electronic transitions. More...
class	OBRotationData
	Used to hold the rotational constants and symmetry numbers. More...
class	OBVectorData
	Used to hold a 3D vector item (e.g., a dipole moment) More...
class	OBMatrixData
	Used to hold a 3x3 matrix item (e.g., a quadrupole moment) More...
Namespaces
namespace	OpenBabel
Typedefs
typedef OBPairTemplate< int >	OBPairInteger
typedef OBPairTemplate< double >	OBPairFloatingPoint
Enumerations
enum	atomreftype { output, input, calcvolume }

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Detailed Description

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