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.

Workflow#

../_images/MolDyn-v1_wkflw.svg

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 = 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

Categories: AlgorithmIndex | Workflow\Inelastic | Inelastic\DataHandling | Simulation

Source#

C++ header: MolDyn.h

C++ source: MolDyn.cpp

Python: MolDyn.py