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LoadNMoldyn3Ascii v1

Summary

Imports functions from CDL and ASCII files output by nMOLDYN 3.

Properties

Name	Direction	Type	Default	Description
Filename	Input	string	Mandatory	File path for data. Allowed extensions: [‘.cdl’, ‘.dat’]
Functions	Input	str list		Names of functions to attempt to load from file
OutputWorkspace	Output	Workspace	Mandatory	Output workspace name

Description

This algorithm is a loader from simulation data saved by version 3 of the nMOLDYN package, simulations can be loaded form either a plain ASCII (.dat) file or .cdl file.

Currently this supports loading \(S(Q, \omega)\) and \(F(Q, t)\) functions from .cdl files, \(F(Q, t)\) from .dat files and any 2D function (such as density of states) from .dat files.

Usage

Note

To run these usage examples please first download the usage data, and add these to your path. In Mantid this is done using Manage User Directories.

Example - Loading a simulation from a CDL file.

out_ws_group = LoadNMoldyn3Ascii(Filename='NaF_DISF.cdl',
                                 Functions=['Fqt-total', 'Sqw-total'])

for ws_name in out_ws_group.getNames():
  print(ws_name)

Output:

NaF_DISF_Fqt-total
NaF_DISF_Sqw-total

Categories: AlgorithmIndex | Inelastic\DataHandling | Simulation

Source

Python: LoadNMoldyn3Ascii.py