OpenBabel::OBGenericDataType Namespace Reference

Classification of data stored via OBGenericData class and subclasses. More...

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,   GridData = 24, VectorData = 25, MatrixData = 26, StereoData = 27,   DOSData = 28, ElectronicTransitionData = 29, 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 }

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Detailed Description

Classification of data stored via OBGenericData class and subclasses.

OBGenericDataType can be used as a faster, direct access to a particular category instead of the slower access via GetData(std::string), which must loop through all data to find a match with the supplied key. It is implemented as a set of unsigned integer constants for maximum flexibility and future expansion.

CustomData0 through CustomData15 are data slots that are not used in OpenBabel directly and are meant for use in derivative programs. Macro definitions can be used to define what each data slot is used in your code.

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Enumeration Type Documentation

anonymous enum

Enumerator:

UndefinedData	Unknown data type (default)
PairData	Arbitrary key/value data, i.e., OBPairData.
EnergyData	Energetics data (e.g., total energy, heat of formation, etc.)
CommentData	Storing text comments (one per molecule, atom, bond, etc.) (for other data, e.g., author, keyword, ... use OBPairData)
ConformerData	Arbitrary information about conformers, i.e., OBConformerData.
ExternalBondData	Bond data external to OpenBabel, i.e., OBExternalBond, OBExternalBondData.
RotamerList	Information for generating & manipulating rotamers, i.e. OBRotamerList.
VirtualBondData	Info. for storing bonds to atoms yet to be added, i.e. OBVirtualBond.
RingData	Information on rings in a molecule, i.e., OBRingData.
TorsionData	Information about torsion/dihedral angles, i.e., OBTorsionData and OBTorsion.
AngleData	Bond angles in a molecule, i.e., OBAngle, OBAngleData.
SerialNums	Residue serial numbers.
UnitCell	Crystallographic unit cell data, i.e., OBUnitCell.
SpinData	Spin data, including NMR, atomic and molecular spin, etc.
ChargeData	Arbitrary partial and total charges, dipole moments, etc.
SymmetryData	Symmetry data -- point and space groups, transforms, etc. i.e., OBSymmetryData.
ChiralData	Arbitrary chiral information (atom, bond, molecule, etc.) i.e., OBChiralData.
OccupationData	Atomic and molecular occupation data (e.g., for crystal structures)
DensityData	Density (cube) data and surfaces.
ElectronicData	Electronic levels, redox states, orbitals, etc.
VibrationData	Vibrational modes, frequencies, etc.
RotationData	Rotational energy information.
NuclearData	Nuclear transitions (e.g., decay, capture, fission, fusion)
SetData	Set Data (a set of OBGenericData)
GridData	Grid Data (e.g., 3D grids of data a.k.a. cubes)
VectorData	Vector Data (i.e., one vector like a dipole moment)
MatrixData	Matrix data (i.e., a 3x3 matrix like a rotation or quadrupole moment)
StereoData	Stereochemistry data (see OBStereoBase)
DOSData	Density of States data (fermi energy and energy vs. density data)
ElectronicTransitionData	Electronic transition data (e.g., UV/Vis, excitation energies, etc.)
CustomData0	Custom (user-defined data)
CustomData1
CustomData2
CustomData3
CustomData4
CustomData5
CustomData6
CustomData7
CustomData8
CustomData9
CustomData10
CustomData11
CustomData12
CustomData13
CustomData14
CustomData15