VNLFile

	Core NanoLanguage elements
verbosityLevel	BulkConfiguration

Name

VNLFile — Used to create and control I/O interaction with input files for VNL

Synopsis

Namespace: ATK.KohnSham or ATK.TwoProbe

VNLFile VNLFile(filename)

Description

The VNLFile class is used to create VNL files and store results calculated by ATK in them. VNL files can be imported into Virtual NanoLab for visualization of the geometries and results stored in them.

List of arguments:

type: The name of the file to be associated with the VNLFile object.

Returned object methods

The returned VNLFile object has two methods:

addToSample(), which is used to store quantities in a VNL file. See this method for a list of quantities that can be stored.
Dictionary readAtomicConfigurations(), which is used to extract the atomic configurations stored in a VNL file.

Usage examples

from ATK.KohnSham import *
        
vnl_file = VNLFile('filename.vnl')
vnl_file.addToSample(...)

Notes

A VNL file can contain several samples, which are distinguished by their name, which thus should be unique. For more details, see addToSample().

The filename can refer to an existing VNL file, created either by ATK or VNL. In that case, new data can be added to existing samples in the file, or the stored atomic configurations can be extracted and used for further calculations. If the filename referred to does not exist already, a new file will be created.

Further examples


verbosityLevel		BulkConfiguration