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
