6.1

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LoadNMoldyn4Ascii v1

../_images/LoadNMoldyn4Ascii-v1_dlg.png

LoadNMoldyn4Ascii dialog.

Summary

Imports functions from .dat files output by nMOLDYN 4.

Properties

Name Direction Type Default Description
Directory Input string Mandatory Path to directory containg .dat files
Functions Input str list   Names of functions to attempt to load from file
OutputWorkspace Output Workspace Mandatory Output workspace name

Description

Loads data from version 4 of nMOLDYN saved in the ASCII format after being extracted from the .tar archive.

Functions can be provided with or without the comma between multiple dependent variables, for example a function names f(q,t_H) in nMOLDYN can be loaded using either f(q,t)_H or f(qt)_H as a function name in this algorithm.

Assumptions on data format

The Directory property must be given the directory that is produced when you extract the .tar archive from nMOLDYN without modifications which must only contain the data files produces from a single export operation from nMOLDYN.

Axis Unit Conversions

When loading certain axis from nMOLDYN 4 the units may be converted to an equivalent unit in Mantid. The possible conversions are shown in the table below:

nMOLDYN Mantid
name unit name unit
frequency THz Energy meV
q nm**-1 MomentumTransfer Angstrom**-1
Time pSecond TOF uSecond

Usage

Example - Loading a simulation from a nMOLDYN 4 data file.

data = LoadNMoldyn4Ascii(Directory='~/nmoldyn4_data',
                         Functions=['sqf_total', 'iqt_total'])

for ws in data:
    print(ws.name())

Output:

sqf_total
iqt_total

Categories: AlgorithmIndex | Inelastic\DataHandling | Simulation

Source

Python: LoadNMoldyn4Ascii.py (last modified: 2020-03-27)