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gmx_slabdata Struct Reference

Description

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

Public Attributes

int nat
 Number of atoms belonging to this slab.
 
rvecx
 The positions belonging to this slab. More...
 
rvecref
 Same for reference.
 
realweight
 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: