OpenBabel::OBGenericDataType

OpenBabel::OBGenericDataType Namespace Reference

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


Variables

static const unsigned int UndefinedData = 0
 Unknown data type (default).
static const unsigned int PairData = 1
 Arbitrary key/value data, i.e., OBPairData.
static const unsigned int EnergyData = 2
 Energetics data (e.g., total energy, heat of formation, etc.).
static const unsigned int CommentData = 3
 Storing text comments (one per molecule, atom, bond, etc.) (for other data, e.g., author, keyword, ... use OBPairData).
static const unsigned int ConformerData = 4
 Arbitrary information about conformers, i.e., OBConformerData.
static const unsigned int ExternalBondData = 5
 Bond data external to OpenBabel, i.e., OBExternalBond, OBExternalBondData.
static const unsigned int RotamerList = 6
 Information for generating & manipulating rotamers, i.e. OBRotamerList.
static const unsigned int VirtualBondData = 7
 Info. for storing bonds to atoms yet to be added, i.e. OBVirtualBond.
static const unsigned int RingData = 8
 Information on rings in a molecule, i.e., OBRingData.
static const unsigned int TorsionData = 9
 Information about torsion/dihedral angles, i.e., OBTorsionData and OBTorsion.
static const unsigned int AngleData = 10
 Bond angles in a molecule, i.e., OBAngle, OBAngleData.
static const unsigned int SerialNums = 11
 Residue serial numbers.
static const unsigned int UnitCell = 12
 Crystallographic unit cell data, i.e., OBUnitCell.
static const unsigned int SpinData = 13
 Spin data, including NMR, atomic and molecular spin, etc.
static const unsigned int ChargeData = 14
 Arbitrary partial and total charges, dipole moments, etc.
static const unsigned int SymmetryData = 15
 Symmetry data -- point and space groups, transforms, etc. i.e., OBSymmetryData.
static const unsigned int ChiralData = 16
 Arbitrary chiral information (atom, bond, molecule, etc.) i.e., OBChiralData.
static const unsigned int OccupationData = 17
 Atomic and molecular occupation data.
static const unsigned int DensityData = 18
 Density (cube) data and surfaces.
static const unsigned int ElectronicData = 19
 Electronic levels, redox states, orbitals, etc.
static const unsigned int VibrationData = 20
 Vibrational modes, frequencies, etc.
static const unsigned int RotationData = 21
 Rotational energy information.
static const unsigned int NuclearData = 22
 Nuclear transitions (e.g., decay, fission, fusion).
static const unsigned int CustomData0 = 16384
 Custom (user-defined data).
static const unsigned int CustomData1 = 16385
static const unsigned int CustomData2 = 16386
static const unsigned int CustomData3 = 16387
static const unsigned int CustomData4 = 16388
static const unsigned int CustomData5 = 16389
static const unsigned int CustomData6 = 16390
static const unsigned int CustomData7 = 16391
static const unsigned int CustomData8 = 16392
static const unsigned int CustomData9 = 16393
static const unsigned int CustomData10 = 16394
static const unsigned int CustomData11 = 16395
static const unsigned int CustomData12 = 16396
static const unsigned int CustomData13 = 16397
static const unsigned int CustomData14 = 16398
static const unsigned int CustomData15 = 16399

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.

Variable Documentation

const unsigned int UndefinedData = 0 [static]

Unknown data type (default).

const unsigned int PairData = 1 [static]

Arbitrary key/value data, i.e., OBPairData.

const unsigned int EnergyData = 2 [static]

Energetics data (e.g., total energy, heat of formation, etc.).

const unsigned int CommentData = 3 [static]

Storing text comments (one per molecule, atom, bond, etc.) (for other data, e.g., author, keyword, ... use OBPairData).

const unsigned int ConformerData = 4 [static]

Arbitrary information about conformers, i.e., OBConformerData.

const unsigned int ExternalBondData = 5 [static]

Bond data external to OpenBabel, i.e., OBExternalBond, OBExternalBondData.

const unsigned int RotamerList = 6 [static]

Information for generating & manipulating rotamers, i.e. OBRotamerList.

const unsigned int VirtualBondData = 7 [static]

Info. for storing bonds to atoms yet to be added, i.e. OBVirtualBond.

const unsigned int RingData = 8 [static]

Information on rings in a molecule, i.e., OBRingData.

const unsigned int TorsionData = 9 [static]

Information about torsion/dihedral angles, i.e., OBTorsionData and OBTorsion.

const unsigned int AngleData = 10 [static]

Bond angles in a molecule, i.e., OBAngle, OBAngleData.

const unsigned int SerialNums = 11 [static]

Residue serial numbers.

const unsigned int UnitCell = 12 [static]

Crystallographic unit cell data, i.e., OBUnitCell.

const unsigned int SpinData = 13 [static]

Spin data, including NMR, atomic and molecular spin, etc.

const unsigned int ChargeData = 14 [static]

Arbitrary partial and total charges, dipole moments, etc.

const unsigned int SymmetryData = 15 [static]

Symmetry data -- point and space groups, transforms, etc. i.e., OBSymmetryData.

const unsigned int ChiralData = 16 [static]

Arbitrary chiral information (atom, bond, molecule, etc.) i.e., OBChiralData.

const unsigned int OccupationData = 17 [static]

Atomic and molecular occupation data.

const unsigned int DensityData = 18 [static]

Density (cube) data and surfaces.

const unsigned int ElectronicData = 19 [static]

Electronic levels, redox states, orbitals, etc.

const unsigned int VibrationData = 20 [static]

Vibrational modes, frequencies, etc.

const unsigned int RotationData = 21 [static]

Rotational energy information.

const unsigned int NuclearData = 22 [static]

Nuclear transitions (e.g., decay, fission, fusion).

const unsigned int CustomData0 = 16384 [static]

Custom (user-defined data).

const unsigned int CustomData1 = 16385 [static]

const unsigned int CustomData2 = 16386 [static]

const unsigned int CustomData3 = 16387 [static]

const unsigned int CustomData4 = 16388 [static]

const unsigned int CustomData5 = 16389 [static]

const unsigned int CustomData6 = 16390 [static]

const unsigned int CustomData7 = 16391 [static]

const unsigned int CustomData8 = 16392 [static]

const unsigned int CustomData9 = 16393 [static]

const unsigned int CustomData10 = 16394 [static]

const unsigned int CustomData11 = 16395 [static]

const unsigned int CustomData12 = 16396 [static]

const unsigned int CustomData13 = 16397 [static]

const unsigned int CustomData14 = 16398 [static]

const unsigned int CustomData15 = 16399 [static]