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 |
| Plot | Input | string | None | Plot result workspace. Allowed values: [‘None’, ‘Spectra’, ‘Contour’, ‘Both’] |
| Save | Input | boolean | False | Save result workspace to nexus file in the default save directory |
| 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 MantidPlot 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: Algorithms | Workflow\Inelastic | Inelastic\DataHandling | Simulation