Open Babel: OBMolAngleIter Class Reference

Public Member Functions

# OBMolAngleIter Class Reference

Iterate over all angles in an OBMol. More...

`#include <openbabel/obiter.h>`

List of all members.

## 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>

          OBMol mol;
          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:

- obiter.h
- obiter.cpp

All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines