VoxelDensity (Module)
Histogram of atomic property (mass, atomic number, scattering length density) over 3D, voxelised unit cell model.
Overview
The VoxelDensity module computes a voxelised (3D discretisation) map of the unit cell, in terms of a user-selected voxel volume, and a ’target property’ - one of: atomic mass, atomic number, or scattering length density.
This 3D map is then converted to a histogram displaying the target property distribution over the unit cell voxels.
The algorithm can also be assigned to a restricted subset of chemical species, and the histogram range and bin width can be adjusted.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
– | Required Specifies the configuration on which to operate. |
Species
| Keyword | Arguments | Default | Description |
|---|---|---|---|
RestrictToSpecies |
Species ... |
– | Restrict voxel 3D map to only molecules of the specified species. Molecules of other species types remain at their current positions. |
Ranges
| Keyword | Arguments | Default | Description |
|---|---|---|---|
BinRange |
doubledoubledouble |
0.010.00.05 |
Range (min, max, bin width) of histogram binning. |
Analysis
| Keyword | Arguments | Default | Description |
|---|---|---|---|
VoxelSideLength |
double |
The side length of an analysis voxel. |
Export
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Export |
Data1DFileAndFormat |
– | File format and file name under which to save calculated 1D histogram data. |