OBInternalCoord Class Reference

#include <openbabel/internalcoord.h>

Public Member Functions
	OBInternalCoord (OBAtom *a=NULL, OBAtom *b=NULL, OBAtom *c=NULL, double dst=0.0, double ang=0.0, double tor=0.0)

Public Attributes
OBAtom *	_a
OBAtom *	_b
OBAtom *	_c
double	_dst
double	_ang
double	_tor

Detailed Description

Used to transform from z-matrix to cartesian coordinates.

Used with OpenBabel::InternalToCartesian and OpenBabel::CartesianToInternal methods. Does not perform any actions itself. You must create or free OBAtom pointers yourself.

The z-matrix representation uses coordinates relative to up to three atoms, which need not be bonded in any fashion. A rough sketch of the a, b, and c atoms would be:

 '*'
 /
 /
a----b
 /
 /
 c

where the OBInternalCoord record reflects the '*' atom.

Warning

Does not detect if NULL pointers are used. You should be careful.

Constructor & Destructor Documentation

OBInternalCoord()

OBInternalCoord ( OBAtom *  a = NULL, OBAtom *  b = NULL, OBAtom *  c = NULL, double  dst = 0.0, double  ang = 0.0, double  tor = 0.0  )

inline

Constructor.

Member Data Documentation

_a

OBAtom* _a

First connection for this atom (i.e., distance)

_b

OBAtom* _b

Second reference atom (i.e., angle)

_c

OBAtom* _c

Third reference atom (i.e., dihedral / torsion angle)

_dst

double _dst

Distance between this atom and _a.

_ang

double _ang

Angle between this, _a, and _b (i.e., _a is the vertex)

_tor

double _tor

Torsional/dihedral angle between this, _a, _b, and _c.

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The documentation for this class was generated from the following file:

• internalcoord.h