structure

Full name: ase2sprkkr.sprkkr.structure

Module class hierarchy

Inheritance diagram of ase2sprkkr.sprkkr.structure.AtomData, ase2sprkkr.sprkkr.structure.LayerData

Description

Helper classes for a2s_visualise_in_struct utility.

This file contains function structure_file_to_atoms, which is used for visualisation of a surface structure, using .pot and in_structure.inp files.

TODO: This implementaion can handle only one-purpose reading of the structure file.

Functions

floatjm(inp)

structure_file_to_atoms(filename, potential)

Read in_structure.inp file (that contains informations about the structure of a surface) and create the ASE atoms object according to the readed data.

Classes

AtomData()

A helper object for reading in_structure.inp file

LayerData()