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MolDyn v1

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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

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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

Python: MolDyn.py