Open Babel: OpenBabel::OBGenericDataType Namespace Reference

Enumerations

# 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 }

## 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.

## 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 |

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