Description

Enforced rotation / flexible: determine the angle of each slab.

Public Attributes
int	nat
	Number of atoms belonging to this slab.

rvec *	x
	The positions belonging to this slab. More...

rvec *	ref
	Same for reference.

real *	weight
	The weight for each atom.

Member Data Documentation

rvec* gmx_slabdata::x

The positions belonging to this slab.

In general, this should be all positions of the whole rotation group, but we leave those away that have a small enough weight.

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