AxisAngle (Module)

Calculate distance distribution and angle map between oriented sites A and B for A···B···C

Overview

The AxisAngle module calculates the angle between two vectors $u$ and $v$ from two oriented sites A and B, forming the averages of the angle, the A···B distances, and the distance-angle map.

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 first site ‘A’.
`AxisA`	`SiteAxis`	`XAxis`	Axis representing the vector on site A to use in forming the angle.
`SiteB`	`Site ...`	–	Specify site(s) which represent the second site ‘B’.
`AxisB`	`SiteAxis`	`XAxis`	Axis representing the vector on site B to use in forming the angle.

Ranges

Keyword	Arguments	Default	Description
`AngleRange`	`double` `double` `double`	`0.0` `180.0` `10.0`	Range (min, max, bin width) of angle binning.
`DistanceRange`	`double` `double` `double`	`0.0` `10.0` `0.05`	Range (min, max, bin width) of A-B distance binning.

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.

Export

Keyword	Arguments	Default	Description
`ExportAngle`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated angle histogram.
`ExportDAngle`	`Data2DFileAndFormat`	–	File format and file name under which to save calculated distance-angle map.
`ExportRDF`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated A-B RDF data.

Last modified November 20, 2024: Updating Developer Docs (#1545) (19274c2)