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MolDyn v1¶

Summary¶

Imports and processes simulated functions from nMOLDYN.

Properties¶

Name

Direction

Type

Default

Description

Data

Input

string

Mandatory

Functions

Input

str list

A list of function to load

Resolution

Input

Workspace

Resolution workspace

MaxEnergy

Input

number

Optional

Crop the result spectra at a given energy (leave blank for no crop)

SymmetriseEnergy

Input

boolean

False

Symmetrise functions in energy about x=0

OutputWorkspace

Output

Workspace

Mandatory

Output workspace name

Description¶

This algorithm is used to load and process simualtion data from the nMOLDYN package.

Currently this supports loading the .cdl and .dat files created by version 3 of nMOLDYN (using the LoadNMoldyn3Ascii algorithm).

When loading from a .cdl file from nMOLDYN 3 one or multiple functions can be loaded, when loading a single function an instrument resolution workspace can be provided which the loaded function is convoluted with to allow comparison with actual instrument data.

When loading from a .dat file from nMOLDYN 3 function selection and convolution with an instrument resolution are unavailable.

Usage¶

Note

out_ws_group = MolDyn(Data='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


Source¶

Python: MolDyn.py