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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