A single bond of a periodic structure. More...

#include <crystaltools.h>

Public Attributes
Index	atom1
Index	atom2
Vector3i	offset
unsigned char	order
bool	perceived

Detailed Description

The bond joins atom1 to the image of atom2 displaced by offset lattice vectors, so a zero offset is an ordinary bond lying wholly inside the cell and anything else crosses a cell boundary.

Member Data Documentation

◆ atom1

Index atom1

Index of the first atom.

◆ atom2

Index atom2

Index of the second atom.

◆ offset

Vector3i offset

Lattice translation applied to atom2, in whole cell units.

◆ order

unsigned char order

Bond order. Newly perceived bonds are always single.

◆ perceived

bool perceived

True if this pass found the bond, false if molecule already had it.

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

crystaltools.h