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, 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 } |
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.
| anonymous enum |
| 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. |
| 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, fission, fusion). |
| SetData | Set Data (a set of OBGenericData). |
| CustomData0 | Custom (user-defined data). |
| CustomData1 | |
| CustomData2 | |
| CustomData3 | |
| CustomData4 | |
| CustomData5 | |
| CustomData6 | |
| CustomData7 | |
| CustomData8 | |
| CustomData9 | |
| CustomData10 | |
| CustomData11 | |
| CustomData12 | |
| CustomData13 | |
| CustomData14 | |
| CustomData15 |
This file is part of the documentation for Open Babel, version 2.1.0.
1.5.2.