#include "babelconfig.h"
#include <string>
#include <vector>
#include <map>
Go to the source code of this file.
Namespaces | |
| namespace | OpenBabel |
| namespace | OpenBabel::OBGenericDataType |
Classes | |
| class | OBGenericData |
| Base class for generic data. More... | |
| class | OBCommentData |
| Used to store a comment string (can be multiple lines long). More... | |
| class | OBExternalBond |
| Used to store information on an external bond (e.g., SMILES fragments). More... | |
| class | OBExternalBondData |
| Used to store information on external bonds (e.g., in SMILES fragments). More... | |
| class | OBPairData |
| Used to store arbitrary attribute/value relationships. More... | |
| class | OBVirtualBond |
| Used to temporarily store bonds that reference an atom that has not yet been added to a molecule. More... | |
| class | OBRingData |
| Used to store the SSSR set (filled in by OBMol::GetSSSR()). More... | |
| class | OBUnitCell |
| Used for storing information about periodic boundary conditions with conversion to/from translation vectors and (a, b, c, alpha, beta, gamma). More... | |
| class | OBConformerData |
| Used to hold data on conformers or geometry optimization steps. More... | |
| class | OBSymmetryData |
| Used to hold the point-group and/or space-group symmetry. More... | |
| class | OBTorsion |
| Used to hold the torsion data for a single rotatable bond and all four atoms around it. More... | |
| class | OBTorsionData |
| Used to hold torsions as generic data for OBMol. Filled by OBMol::FindTorsions(). More... | |
| class | OBAngle |
| Used to hold the 3 atoms in an angle and the angle itself. More... | |
| class | OBAngleData |
| Used to hold all angles in a molecule as generic data for OBMol. More... | |
| class | OBChiralData |
| Used to hold chiral inforamtion about the atom as OBGenericData. More... | |
| class | OBSerialNums |
| Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects. More... | |
Enumerations | |
| enum | atomreftype { output, input, calcvolume } |
Functions | |
| void | Trim (std::string &txt) |
| remove leading and trailing whitespace from a string | |
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 |
This file is part of the documentation for Open Babel, version 2.0.2.
1.5.1.