OrientedSDF (Module)

Calculate a three-dimensional spatial distribution function, restricted by axis angles

Overview

The OrientedSDF module calculates a three-dimensional spatial density / distribution function between two sites A and B in a manner analogous to the SDF module, but restricting the selected sites of B based on an angle range between two site axis vectors. Thus, the generated function represents a spatial density of B sites with a particular orientation relative to A. As such, both the central site A and target site B must be oriented sites with full axis definitions.

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.
`AxisA`	`SiteAxis`	`XAxis`	Axis representing the vector on site A to use in forming the angle.
`SiteB`	`Site ...`	–	Specify site(s) which represent the surrounding site ‘B’. All specified sites must be oriented.
`AxisB`	`SiteAxis`	`XAxis`	Axis representing the vector on site B to use in forming the angle.

Ranges

Keyword	Arguments	Default	Description
`AngleRange`	`double` `double`	`-15.0` `15.0`	Axis angle range to accept when binning site B
`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 & Restrictions

Keyword	Arguments	Default	Description
`ExcludeSameMolecule`	`bool`	`false`	Whether to exclude correlations between A and B sites on the same molecule.
`Symmetric`	`bool`	`false`	Whether to consider the angle as symmetric about 90, mapping all angles to the 0-90 range. For instance, if the target axes are perpendicular to a mirror plane in the molecule, this should be set to `true`.

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)