OBMolAngleIter Class Reference
Iterate over all angles in an OBMol. More...
#include <openbabel/obiter.h>
Public Member Functions | |
| OBMolAngleIter () | |
| OBMolAngleIter (OBMol *mol) | |
| OBMolAngleIter (OBMol &mol) | |
| OBMolAngleIter (const OBMolAngleIter &ai) | |
| ~OBMolAngleIter () | |
| OBMolAngleIter & | operator= (const OBMolAngleIter &ai) |
| operator bool () const | |
| OBMolAngleIter & | operator++ () |
| std::vector< unsigned int > | operator* () const |
Detailed Description
Iterate over all angles in an OBMol.
- Since:
- version 2.1
To facilitate iteration through all angles in a molecule, without resorting to atom indexes (which will change in the future), a variety of iterator methods are provided.
This has been made significantly easier by a series of macros in the obiter.h header file:
\#define FOR_ANGLES_OF_MOL(a,m) for( OBMolAngleIter a(m); a; a++ )
Here is an example:
#include <openbabel/obiter.h> #include <openbabel/mol.h> OpenBabel::OBMol mol; OpenBabel::OBAtom *a, *b, *c; double ang; FOR_ANGLES_OF_MOL(angle, mol) { // The variable a behaves like OBAngle* when used with -> and * but // but needs to be explicitly converted when appearing as a parameter // in a function call - use &*a b = _mol.GetAtom((*angle)[0] + 1); a = _mol.GetAtom((*angle)[1] + 1); c = _mol.GetAtom((*angle)[2] + 1); ang = a->GetAngle(b->GetIdx(), c->GetIdx()); }
Constructor & Destructor Documentation
| OBMolAngleIter | ( | ) | [inline] |
| OBMolAngleIter | ( | OBMol * | mol | ) |
| OBMolAngleIter | ( | OBMol & | mol | ) |
| OBMolAngleIter | ( | const OBMolAngleIter & | ai | ) |
| ~OBMolAngleIter | ( | ) | [inline] |
Member Function Documentation
| OBMolAngleIter & operator= | ( | const OBMolAngleIter & | ai | ) |
| operator bool | ( | ) | const [inline] |
- Returns:
- Whether the iterator can still advance (i.e., visit more angles)
| OBMolAngleIter & operator++ | ( | ) |
Preincrement -- advance to the next angle and return.
| std::vector<unsigned int> operator* | ( | ) | const [inline] |
- Returns:
- A vector of three atom indexes specifying the angle
- See also:
- OBAtom::GetIdx()
The documentation for this class was generated from the following files:
