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## Summary¶

Imports 1D dos and vac functions from an nMolDyn 4 output file,convoluting it with a resolution function if required.

## Properties¶

Name

Direction

Type

Default

Description

Directory

Input

string

Mandatory

Path to directory containing dat files

Functions

Input

str list

Names of functions to attempt to load from file

ResolutionConvolution

Input

string

No

Use resolution function to ‘smear’ dos data? Allowed values: [‘No’, ‘TOSCA’]

OutputWorkspace

Output

Workspace

Mandatory

Output workspace name

## Description¶

Loads density of states and velocity autocorrelation data from version 4 of nMOLDYN saved in an ASCII format after being extracted from the ‘.tar’ archive. Will convolute this data with an instrument resolution function if required. Only a TOSCA resolution function is available at present. See below for an example of resolution convolution.

Functions must be provided in the format of the filenames. For example, a function ‘dos_total’ will be loaded if ‘dos_total’ is entered as a chosen function.

## 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 produced from a single nMOLDYN export operation. Crucially, there must be a ‘\frequency.dat’ file in order to load dos data and a ‘\time.dat’ file in order to load vacf data.

## Axis Unit Conversions¶

When loading certain axes 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

Wavenumber

cm^-1

Time

pSecond

TOF

uSecond

## Usage¶

Example - Loading a simulation from an nMOLDYN 4 data file, without resolution convolution

data = LoadNMoldyn4Ascii1D(Directory='C:\MantidInstall\data\pristinedata',
Functions=['dos_total', 'vacf_total'])

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


Output:

data(dos_total)
data(vacf_total)


Categories: AlgorithmIndex | Simulation | Inelastic\DataHandling