SDF (Module)

Calculate a three-dimensional spatial distribution function

Overview

The SDF module calculates a three-dimensional spatial density / distribution function between two sites A and B over a defined volume range. The central site A must be an oriented site.

Options

Targets

Keyword	Arguments	Default	Description
`Configuration`	`Configuration`	–	Required Specifies the configuration on which to operate.

Sites

Keyword	Arguments	Default	Description
`SiteA`	`Site ...`	–	Specify site(s) which represent the central site ‘A’. All specified sites must be oriented.
`SiteB`	`Site ...`	–	Specify site(s) which represent the surrounding site ‘B’.

Ranges

Keyword	Arguments	Default	Description
`RangeX`	`double` `double` `double`	`-10.0` `10.0` `0.5`	Range (min, max, bin width) of volume over which to bin along X.
`RangeY`	`double` `double` `double`	`-10.0` `10.0` `0.5`	Range (min, max, bin width) of volume over which to bin along Y.
`RangeZ`	`double` `double` `double`	`-10.0` `10.0` `0.5`	Range (min, max, bin width) of volume over which to bin along Z.

Exclusions

Keyword	Arguments	Default	Description
`ExcludeSameMolecule`	`bool`	`false`	Whether to exclude correlations between A and B sites on the same molecule.

Export

Keyword	Arguments	Default	Description
`ExportSDF`	`Data3DFileAndFormat`	–	File format and file name under which to save calculated SDF data.

Last modified April 23, 2024: Update release notes. (70ff745)