InternalCoordinate Struct Reference

#include <internalcoordinates.h>

Public Attributes
Index	a = MaxIndex
Index	b = MaxIndex
Index	c = MaxIndex
Real	length = 0.0
Real	angle = 0.0
Real	dihedral = 0.0

Detailed Description

A single row of a z-matrix: the distance to atom a, the angle at a to atom b, and the dihedral about the a - b axis to atom c.

a, b and c are molecule atom indices, or MaxIndex where the row has no such reference. The first three rows of a z-matrix necessarily have fewer than three references, since there are not yet three atoms to measure against.

Angles and dihedrals are in degrees.

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

• internalcoordinates.h