Indirect Simulation

Overview

../_images/Simulation_interface.png

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

Action Buttons

?
Opens this help page.
Run
Runs the processing configured on the current tab.
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

../_images/Simulation_molDyn_widget.png

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 crated by nMOLDYN 4.

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 comm 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.
Use Instrument Resolution
Allows convolution with an instrument resolution file or workspace.
Verbose
Outputs more information to the Results Log.
Plot Result
Allows creation of either a spectra or contour plot (or both) when the tab is run.
Save Result
If checked will save the loaded data as a NeXus file in the default save directory.

Sassena

../_images/Simulation_sassena_widget.png

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

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.
Plot Result
If checked will create a spectra plot of the loaded data when run.
Save Result
If checked will save the loaded data as a NeXus file in the default save directory.

DensityOfStates

../_images/Simulation_dos_widget.png

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.

Options

The following options are common to each spectrun 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
Optionally apply scaling by a given factor to the output spectra.

DensityOfStates

../_images/Simulation_pgDOS_widget.png

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):

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 contirbutions 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

../_images/Simulation_pgRaman_widget.png

When loading a raman spectroscopy spectra the following additional options can be used:

Temperature
Temperature to use in Kelvin.

Categories: Interfaces | Indirect