Indirect Simulation

Overview

This interface contains loaders for data created by various simulation software.

../_images/Simulation_interface.png

Action Buttons

Settings
Opens the Settings GUI which allows you to customize the settings for the Indirect interfaces.
?
Opens this help page.
Manage Directories
Opens the Manage Directories dialog allowing you to change your search directories and default save directory and enable/disable data archive search.

MolDyn

The MolDyn interface is used to import simulation data created using nMOLDYN (by using the MolDyn algorithm), tab operates on either .dat or .cdl files for nMOLDYN 3 or a directory containing the files extracted from the .tar archive created by nMOLDYN 4.

../_images/Simulation_molDyn_widget.png

Options

Version
The version of nMOLDYN the imported data was exported from.
Data
The data file (.cdl or .dat) to load when using nMOLDYN 3 or the directory for the export taken from nMOLDYN 4.
Function Names
A comma separated list of functions to load from a .cdl file.
Crop Max Energy
Allows the maximum energy for loaded functions in energy to be cropped, this can be useful to remove the additional simulation data that is out of the energy range of an instrument.
Symmetrise Energy
Symmetrises the functions in energy about x = 0.
Instrument Resolution
Allows convolution with an instrument resolution file or workspace.
Run
Runs the processing configured on the current tab.
Plot Spectra
If enabled, it will plot the selected workspace indices in the selected output workspace.
Plot Contour
If enabled, it will plot the selected output workspace as a contour plot.
Save Result
Saves the result in the default save directory.

Sassena

The Sassena interface is used to load simulations from the Sassena software. This is done through the LoadSassena algorithm.

../_images/Simulation_sassena_widget.png

Options

Sample File
The data file (.h5 or .hd5) to load.
Time per Data Point
Specifies the time interval between each data point in the loaded data file.
Sort by Q Vectors
If checked will sort the structure factors by momentum transfer in ascending order.
Run
Runs the processing configured on the current tab.
Plot Spectra
If enabled, it will plot the selected workspace indices in the selected output workspace.
Save Result
Saves the result in the default save directory.

DensityOfStates

The DensityOfStates interface is used to load CASTEP simulations using the SimulatedDensityOfStates algorithm. It supports loading full and partial densities of states, raman and IR spectroscopy.

../_images/Simulation_dos_widget.png

Options

The following options are common to each spectrum type:

Spectrum Type
Selects the type of spectrum to extract from the file.
Peak Shape
Selects the shape of peaks to fit over the intensities extracted from the file.
Peak Width
Sets the FWHM to which the fitted peaks should be broadened.
Bin Width
Sets the histogram resolution for binning.
Zero Threshold
Frequencies below this threshold will be ignored.
Scale by Factor
Optionally apply scaling by a given factor to the output spectra.

DensityOfStates

When loading a partial density of states (from a .phonon file) the following additional options are available (note that they will be disabled when using a .castep file):

../_images/Simulation_pgDOS_widget.png
Ion List
Lists all the ions in a given file, individual ions can then be selected to be included in a partial density of states.
(De)Select All
Provides a quick method of selecting or deselecting all ions in the current file.
Sum Ion Contributions
If selected, the contributions of each selected ion will be summed into a single Matrix Workspace, otherwise a Workspace Group with a Matrix Workspace for each ion will be produced.
Scale by cross sections
If selected the contribution for each ion will be multiplied by the given scattering cross section.

Raman

When loading a raman spectroscopy spectra the following additional options are available.

../_images/Simulation_pgRaman_widget.png
Temperature
Temperature to use in Kelvin.

Other Options

Run
Runs the processing configured on the current tab.
Plot Spectra
If enabled, it will plot the selected workspace indices in the selected output workspace.
Save Result
Saves the result in the default save directory.

Categories: Interfaces | Indirect