OBInternalCoord Class Reference

Used to transform from z-matrix to cartesian coordinates. More...

#include <openbabel/internalcoord.h>

List of all members.

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 ( 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

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

Second reference atom (i.e., angle)

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

double _dst

Distance between this atom and _a.

double _ang

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

double _tor

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


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