Indirect Simulation¶

Table of Contents

Overview
- Action Buttons
MolDyn
- Options
Sassena
- Options
DensityOfStates

Overview ¶

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.

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 ¶

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 ¶

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 ¶

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 ¶

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

Temperature: Temperature to use in Kelvin.

Categories: Interfaces | Indirect