Angle (Module)

Calculate distance distributions and angle maps for A···B···C

Overview

The Angle module calculates the angle between three sites A···B···C, forming the averages of the angle, the A···B and B···C distances, and the distance-angle maps (A···B)···C and A···(B···C).

Unlike the DAngle module, no restrictions are imposed on the relationship or connectivity between sites A, B, and C.

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 ‘A’ in the interaction A-B-C.
`SiteB`	`Site ...`	–	Specify site(s) which represent ‘B’ in the interaction A-B-C.
`SiteC`	`Site ...`	–	Specify site(s) which represent ‘C’ in the interaction A-B-C.

Ranges

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

Exclusions & Restrictions

Keyword	Arguments	Default	Description
`ExcludeSameMoleculeAB`	`bool`	`false`	Whether to exclude correlations between A and B sites on the same molecule.
`ExcludeSameMoleculeBC`	`bool`	`false`	Whether to exclude correlations between B and C sites on the same molecule.
`ExcludeSameSiteAC`	`bool`	`false`	Whether to exclude correlations between A and C sites on the same molecule.
`Symmetric`	`bool`	`false`	Whether to consider the angle A-B-C as symmetric about 90, mapping all angles to the 0-90 range.

Export

Keyword	Arguments	Default	Description
`ExportAB`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated A-B RDF data.
`ExportAngle`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated A-B-C angle histogram.
`ExportBC`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated B-C RDF data.
`ExportDAngleAB`	`Data2DFileAndFormat`	–	File format and file name under which to save calculated (A-B)-C distance-angle map.
`ExportDAngleBC`	`Data2DFileAndFormat`	–	File format and file name under which to save calculated A-(B-C) distance-angle map.

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