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Table of Contents
Name | Direction | Type | Default | Description |
---|---|---|---|---|
Filename | Input | string | Mandatory | File path for data. Allowed extensions: [‘.cdl’, ‘.dat’] |
Functions | Input | str list | Names of functions to attempt to load from file | |
OutputWorkspace | Output | Workspace | Mandatory | Output workspace name |
This algorithm is a loader from simulation data saved by version 3 of the
nMOLDYN package, simulations can be loaded form either a plain ASCII (.dat
)
file or .cdl
file.
Currently this supports loading \(S(Q, \omega)\) and \(F(Q, t)\)
functions from .cdl
files, \(F(Q, t)\) from .dat
files and any 2D
function (such as density of states) from .dat
files.
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 = LoadNMoldyn3Ascii(Filename='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 | Inelastic\DataHandling | Simulation
Python: LoadNMoldyn3Ascii.py (last modified: 2020-03-27)