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MolDyn dialog.
Table of Contents
| 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 |
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.
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